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 1p12_1_E DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVMS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.499 175.510 -0.018 0.000 1.280 15 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 15 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 16 I N 2.289 122.847 120.570 -0.020 0.000 2.301 16 I HA 0.404 4.574 4.170 0.000 0.000 0.292 16 I C 0.036 176.126 176.117 -0.045 0.000 1.046 16 I CA -0.563 60.708 61.300 -0.050 0.000 1.282 16 I CB 0.452 38.448 38.000 -0.006 0.000 1.409 16 I HN 0.155 nan 8.210 nan 0.000 0.484 17 V N 4.895 124.774 119.914 -0.058 0.000 2.735 17 V HA 0.613 4.733 4.120 0.000 0.000 0.310 17 V C 0.740 176.793 176.094 -0.068 0.000 1.061 17 V CA -0.901 61.392 62.300 -0.012 0.000 0.913 17 V CB 2.123 33.987 31.823 0.068 0.000 1.005 17 V HN 0.875 nan 8.190 nan 0.000 0.428 18 G N 1.785 110.548 108.800 -0.061 0.000 2.432 18 G HA2 0.510 4.470 3.960 0.000 0.000 0.239 18 G HA3 0.510 4.470 3.960 0.000 0.000 0.239 18 G C 0.431 175.258 174.900 -0.122 0.000 1.291 18 G CA 0.864 45.854 45.100 -0.182 0.000 0.863 18 G HN 1.725 nan 8.290 nan 0.000 0.560 30 E N 2.256 122.455 120.200 -0.003 0.000 2.366 30 E HA 0.458 4.808 4.350 0.000 0.000 0.266 30 E C -1.754 174.905 176.600 0.097 0.000 1.051 30 E CA -0.303 56.100 56.400 0.006 0.000 0.884 30 E CB 0.993 30.683 29.700 -0.017 0.000 1.006 30 E HN 0.551 nan 8.360 nan 0.000 0.417 31 Y N 0.117 120.401 120.300 -0.026 0.000 2.588 31 Y HA 0.576 5.125 4.550 -0.001 0.000 0.343 31 Y C -1.059 174.874 175.900 0.055 0.000 1.065 31 Y CA -1.099 57.014 58.100 0.023 0.000 1.038 31 Y CB 1.038 39.532 38.460 0.058 0.000 1.297 31 Y HN 0.418 nan 8.280 nan 0.000 0.467 32 S N 1.556 117.324 115.700 0.113 0.000 2.607 32 S HA 0.837 5.307 4.470 0.000 0.000 0.303 32 S C -1.269 173.405 174.600 0.124 0.000 1.086 32 S CA -0.683 57.514 58.200 -0.005 0.000 0.995 32 S CB 1.738 64.942 63.200 0.006 0.000 1.084 32 S HN 0.579 nan 8.310 nan 0.000 0.507 33 I N 2.110 122.698 120.570 0.030 0.000 2.418 33 I HA 0.425 4.595 4.170 0.000 0.000 0.287 33 I C -0.265 175.848 176.117 -0.007 0.000 1.008 33 I CA -0.324 61.016 61.300 0.067 0.000 1.104 33 I CB 1.046 39.023 38.000 -0.038 0.000 1.264 33 I HN 0.702 nan 8.210 nan 0.000 0.438 34 N N 4.650 123.359 118.700 0.014 0.000 2.710 34 N HA -0.256 4.484 4.740 0.000 0.000 0.249 34 N C -0.020 175.482 175.510 -0.014 0.000 1.059 34 N CA 0.810 53.853 53.050 -0.012 0.000 0.720 34 N CB -1.230 37.229 38.487 -0.047 0.000 0.983 34 N HN 0.809 nan 8.380 nan 0.000 0.544 40 S N 0.678 116.319 115.700 -0.098 0.000 2.579 40 S HA 0.589 5.059 4.470 0.000 0.000 0.275 40 S C -0.327 174.180 174.600 -0.156 0.000 1.345 40 S CA 0.178 58.299 58.200 -0.132 0.000 1.031 40 S CB 0.323 63.413 63.200 -0.183 0.000 0.892 40 S HN 0.421 nan 8.310 nan 0.000 0.529 41 L N 1.558 122.677 121.223 -0.173 0.000 2.346 41 L HA 0.631 4.971 4.340 0.000 0.000 0.274 41 L C -0.467 176.228 176.870 -0.292 0.000 1.007 41 L CA -0.618 54.087 54.840 -0.225 0.000 0.818 41 L CB 1.644 43.617 42.059 -0.143 0.000 1.284 41 L HN 0.667 nan 8.230 nan 0.000 0.424 42 c N 0.101 118.399 118.600 -0.504 0.000 3.336 42 c HA 0.699 5.269 4.570 0.000 0.000 0.352 42 c C -0.138 173.757 174.090 -0.324 0.000 1.567 42 c CA -0.406 55.675 56.329 -0.413 0.000 1.328 42 c CB 2.656 44.925 42.510 -0.402 0.000 1.922 42 c HN 0.834 nan 8.230 nan 0.000 0.439 43 S N 0.002 115.697 115.700 -0.010 0.000 2.566 43 S HA 0.637 5.107 4.470 0.000 0.000 0.298 43 S C -0.777 173.969 174.600 0.243 0.000 1.083 43 S CA -0.447 57.807 58.200 0.090 0.000 0.978 43 S CB 1.576 64.786 63.200 0.016 0.000 1.073 43 S HN 0.509 nan 8.310 nan 0.000 0.491 44 V N 2.550 122.474 119.914 0.017 0.000 2.715 44 V HA 0.313 4.434 4.120 0.000 0.000 0.299 44 V C 1.391 177.361 176.094 -0.206 0.000 1.054 44 V CA 0.567 62.665 62.300 -0.336 0.000 1.077 44 V CB 0.973 32.397 31.823 -0.665 0.000 0.972 44 V HN 1.115 nan 8.190 nan 0.000 0.484 45 G N 3.378 112.099 108.800 -0.132 0.000 2.695 45 G HA2 0.209 4.169 3.960 0.000 0.000 0.219 45 G HA3 0.209 4.169 3.960 0.000 0.000 0.219 45 G C -0.286 174.140 174.900 -0.789 0.000 1.295 45 G CA 0.273 45.159 45.100 -0.356 0.000 0.882 45 G HN 0.463 nan 8.290 nan 0.000 0.570 46 F N -0.247 119.787 119.950 0.140 0.000 2.608 46 F HA 0.560 5.088 4.527 0.001 0.000 0.309 46 F C 0.246 176.129 175.800 0.137 0.000 1.103 46 F CA -0.920 57.145 58.000 0.108 0.000 0.954 46 F CB 1.997 41.056 39.000 0.099 0.000 1.267 46 F HN 0.008 nan 8.300 nan 0.000 0.444 47 S N 0.620 116.488 115.700 0.280 0.000 2.596 47 S HA 0.332 4.802 4.470 0.000 0.000 0.260 47 S C 1.256 175.967 174.600 0.185 0.000 1.336 47 S CA 0.069 58.394 58.200 0.208 0.000 0.993 47 S CB 1.029 64.309 63.200 0.132 0.000 0.923 47 S HN 0.819 nan 8.310 nan 0.000 0.567 48 A N 1.125 123.951 122.820 0.010 0.000 2.245 48 A HA -0.032 4.288 4.320 0.000 0.000 0.217 48 A C 1.030 178.632 177.584 0.030 0.000 1.171 48 A CA 1.031 53.078 52.037 0.016 0.000 0.688 48 A CB -0.946 18.064 19.000 0.017 0.000 0.781 48 A HN 0.663 nan 8.150 nan 0.000 0.479 49 T N 1.561 116.142 114.554 0.046 0.000 2.851 49 T HA 0.319 4.669 4.350 0.000 0.000 0.298 49 T C 0.126 174.881 174.700 0.092 0.000 0.977 49 T CA -0.068 62.084 62.100 0.087 0.000 1.126 49 T CB 0.821 69.791 68.868 0.169 0.000 0.916 49 T HN 0.378 nan 8.240 nan 0.000 0.529 50 K N 1.574 122.030 120.400 0.094 0.000 2.118 50 K HA 0.678 4.998 4.320 0.000 0.000 0.264 50 K C 0.467 177.160 176.600 0.155 0.000 1.000 50 K CA -0.700 55.643 56.287 0.093 0.000 0.929 50 K CB 1.393 33.933 32.500 0.067 0.000 1.021 50 K HN 0.781 nan 8.250 nan 0.000 0.463 51 G N 1.104 110.005 108.800 0.168 0.000 2.600 51 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 51 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 51 G C -1.906 173.121 174.900 0.212 0.000 1.408 51 G CA -0.857 44.364 45.100 0.202 0.000 0.782 51 G HN 0.480 nan 8.290 nan 0.000 0.482 52 F N -0.320 119.678 119.950 0.081 0.000 2.578 52 F HA 0.782 5.309 4.527 -0.001 0.000 0.311 52 F C -0.275 175.567 175.800 0.071 0.000 1.094 52 F CA -1.690 56.330 58.000 0.032 0.000 0.923 52 F CB 1.412 40.370 39.000 -0.070 0.000 1.230 52 F HN 0.634 nan 8.300 nan 0.000 0.450 53 V N 0.278 120.424 119.914 0.387 0.000 2.743 53 V HA 0.904 5.024 4.120 0.000 0.000 0.301 53 V C -0.220 176.109 176.094 0.391 0.000 1.057 53 V CA 0.202 62.702 62.300 0.334 0.000 1.006 53 V CB 0.925 32.962 31.823 0.358 0.000 1.024 53 V HN 1.247 nan 8.190 nan 0.000 0.473 54 T N 1.480 116.226 114.554 0.321 0.000 2.637 54 T HA 0.712 5.062 4.350 0.000 0.000 0.303 54 T C -0.641 174.264 174.700 0.342 0.000 1.288 54 T CA 0.031 62.347 62.100 0.360 0.000 1.040 54 T CB 1.388 70.539 68.868 0.472 0.000 1.644 54 T HN 1.585 nan 8.240 nan 0.000 0.480 55 A N 0.054 123.084 122.820 0.349 0.000 2.327 55 A HA 0.620 4.940 4.320 0.000 0.000 0.283 55 A C 1.466 179.233 177.584 0.304 0.000 1.127 55 A CA 0.293 52.510 52.037 0.301 0.000 0.810 55 A CB 0.292 19.433 19.000 0.235 0.000 1.066 55 A HN 1.053 nan 8.150 nan 0.000 0.492 56 G N -0.403 108.568 108.800 0.285 0.000 2.422 56 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 56 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 56 G C 1.313 176.228 174.900 0.023 0.000 1.140 56 G CA 1.195 46.457 45.100 0.270 0.000 0.775 56 G HN 0.983 nan 8.290 nan 0.000 0.545 57 H N -0.146 118.678 119.070 -0.410 0.000 2.491 57 H HA -0.088 4.469 4.556 0.001 0.000 0.290 57 H C 2.117 177.212 175.328 -0.387 0.000 1.050 57 H CA 1.168 56.682 56.048 -0.890 0.000 1.309 57 H CB 0.035 29.046 29.762 -1.252 0.000 1.392 57 H HN 0.339 nan 8.280 nan 0.000 0.554 58 c N 0.551 119.005 118.600 -0.244 0.000 2.422 58 c HA 0.149 4.719 4.570 0.000 0.000 0.279 58 c C 1.611 175.436 174.090 -0.441 0.000 1.305 58 c CA 0.703 56.903 56.329 -0.215 0.000 1.757 58 c CB -0.820 41.815 42.510 0.208 0.000 1.962 58 c HN 0.721 nan 8.230 nan 0.000 0.499 63 V N 2.180 122.072 119.914 -0.036 0.000 2.843 63 V HA 0.159 4.279 4.120 0.000 0.000 0.305 63 V C 0.641 176.725 176.094 -0.017 0.000 1.120 63 V CA 0.829 63.129 62.300 0.000 0.000 1.254 63 V CB -0.927 30.892 31.823 -0.006 0.000 0.901 63 V HN 1.141 nan 8.190 nan 0.000 0.503 64 N N 1.857 120.556 118.700 -0.002 0.000 2.454 64 N HA -0.124 4.616 4.740 0.000 0.000 0.280 64 N C -0.711 174.802 175.510 0.005 0.000 1.515 64 N CA 0.505 53.547 53.050 -0.013 0.000 0.892 64 N CB -0.415 38.055 38.487 -0.028 0.000 0.892 64 N HN 0.809 nan 8.380 nan 0.000 0.475 65 T N 0.884 115.488 114.554 0.083 0.000 2.881 65 T HA 0.720 5.070 4.350 0.000 0.000 0.291 65 T C -0.230 174.578 174.700 0.181 0.000 0.990 65 T CA -0.421 61.740 62.100 0.103 0.000 0.976 65 T CB 1.685 70.583 68.868 0.051 0.000 0.970 65 T HN 0.576 nan 8.240 nan 0.000 0.438 66 A N 3.953 126.893 122.820 0.200 0.000 2.305 66 A HA 0.880 5.200 4.320 0.000 0.000 0.322 66 A C 0.097 177.805 177.584 0.208 0.000 1.187 66 A CA -0.715 51.503 52.037 0.303 0.000 0.825 66 A CB 0.885 20.020 19.000 0.225 0.000 1.164 66 A HN 0.818 nan 8.150 nan 0.000 0.498 81 G N 3.998 112.824 108.800 0.044 0.000 2.356 81 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 81 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 81 G C 1.100 176.016 174.900 0.027 0.000 1.022 81 G CA 0.994 46.111 45.100 0.028 0.000 0.961 81 G HN 2.055 nan 8.290 nan 0.000 0.510 82 G N -2.073 106.747 108.800 0.032 0.000 2.212 82 G HA2 0.136 4.096 3.960 0.000 0.000 0.266 82 G HA3 0.136 4.096 3.960 0.000 0.000 0.266 82 G C 0.753 175.672 174.900 0.031 0.000 0.978 82 G CA 1.377 46.494 45.100 0.028 0.000 0.632 82 G HN 2.367 nan 8.290 nan 0.000 0.537 83 A N -0.028 122.814 122.820 0.036 0.000 2.312 83 A HA 0.780 5.100 4.320 0.000 0.000 0.326 83 A C 0.428 178.039 177.584 0.044 0.000 1.172 83 A CA -0.048 52.010 52.037 0.034 0.000 0.821 83 A CB 1.615 20.632 19.000 0.028 0.000 1.166 83 A HN 1.115 nan 8.150 nan 0.000 0.493 84 V N 2.915 122.851 119.914 0.037 0.000 2.529 84 V HA 0.147 4.267 4.120 0.000 0.000 0.292 84 V C 1.346 177.462 176.094 0.037 0.000 1.028 84 V CA 0.945 63.270 62.300 0.040 0.000 1.074 84 V CB 0.895 32.734 31.823 0.027 0.000 0.958 84 V HN 1.049 nan 8.190 nan 0.000 0.481 85 V N 1.730 121.671 119.914 0.046 0.000 3.612 85 V HA 0.815 4.935 4.120 0.000 0.000 0.268 85 V C 0.652 176.746 176.094 0.001 0.000 1.365 85 V CA 0.880 63.203 62.300 0.038 0.000 1.044 85 V CB 0.141 32.007 31.823 0.072 0.000 0.820 85 V HN 1.109 nan 8.190 nan 0.000 0.444 86 G N 0.313 109.099 108.800 -0.023 0.000 2.325 86 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 86 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 86 G C -0.740 174.095 174.900 -0.107 0.000 1.274 86 G CA 0.291 45.333 45.100 -0.098 0.000 0.857 86 G HN 0.942 nan 8.290 nan 0.000 0.499 87 T N -2.338 112.104 114.554 -0.186 0.000 2.883 87 T HA 0.664 5.014 4.350 0.000 0.000 0.296 87 T C -0.956 173.582 174.700 -0.269 0.000 1.117 87 T CA -0.725 61.306 62.100 -0.115 0.000 1.006 87 T CB 1.796 70.619 68.868 -0.075 0.000 1.191 87 T HN 0.561 nan 8.240 nan 0.000 0.508 88 F N 1.582 121.357 119.950 -0.292 0.000 2.533 88 F HA 0.466 4.992 4.527 -0.001 0.000 0.378 88 F C 1.532 177.051 175.800 -0.470 0.000 1.070 88 F CA -0.159 57.623 58.000 -0.363 0.000 1.172 88 F CB 0.471 39.341 39.000 -0.217 0.000 1.085 88 F HN 0.915 nan 8.300 nan 0.000 0.552 89 A N 3.373 125.744 122.820 -0.750 0.000 1.984 89 A HA 0.640 4.960 4.320 0.000 0.000 0.214 89 A C 0.800 178.069 177.584 -0.525 0.000 1.173 89 A CA 0.920 52.486 52.037 -0.786 0.000 0.673 89 A CB -0.063 17.981 19.000 -1.594 0.000 0.830 89 A HN 0.785 nan 8.150 nan 0.000 0.453 90 A N -0.948 121.551 122.820 -0.535 0.000 2.608 90 A HA 0.716 5.036 4.320 0.000 0.000 0.292 90 A C -0.709 176.839 177.584 -0.060 0.000 1.066 90 A CA -0.379 51.521 52.037 -0.229 0.000 0.676 90 A CB 1.007 19.814 19.000 -0.321 0.000 1.277 90 A HN 0.907 nan 8.150 nan 0.000 0.413 100 G N 0.415 109.104 108.800 -0.185 0.000 4.890 100 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 100 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 100 G C 0.180 175.069 174.900 -0.019 0.000 1.472 100 G CA 0.575 45.630 45.100 -0.074 0.000 0.962 100 G HN 0.885 nan 8.290 nan 0.000 0.671 101 N N 0.868 119.597 118.700 0.048 0.000 3.002 101 N HA 0.597 5.337 4.740 0.000 0.000 0.331 101 N C -1.590 174.078 175.510 0.263 0.000 1.384 101 N CA -0.141 52.982 53.050 0.122 0.000 0.780 101 N CB 1.561 40.126 38.487 0.129 0.000 1.492 101 N HN 0.340 nan 8.380 nan 0.000 0.608 102 D N 0.260 120.852 120.400 0.320 0.000 2.586 102 D HA 0.208 4.848 4.640 0.000 0.000 0.254 102 D C -1.160 175.357 176.300 0.363 0.000 1.248 102 D CA -0.324 53.956 54.000 0.468 0.000 0.843 102 D CB 0.365 41.477 40.800 0.519 0.000 1.332 102 D HN 0.548 nan 8.370 nan 0.000 0.523 103 R N 0.525 121.245 120.500 0.367 0.000 2.739 103 R HA 0.973 5.314 4.340 0.000 0.000 0.271 103 R C -1.459 175.084 176.300 0.406 0.000 1.010 103 R CA -1.219 55.104 56.100 0.372 0.000 0.897 103 R CB 1.595 32.116 30.300 0.369 0.000 1.236 103 R HN 0.097 nan 8.270 nan 0.000 0.466 104 A N 1.130 124.181 122.820 0.385 0.000 2.566 104 A HA 0.668 4.988 4.320 0.000 0.000 0.290 104 A C -2.193 175.495 177.584 0.173 0.000 1.071 104 A CA -0.786 51.416 52.037 0.274 0.000 0.658 104 A CB 1.566 20.761 19.000 0.326 0.000 1.285 104 A HN 0.831 nan 8.150 nan 0.000 0.427 105 W N 0.612 121.722 121.300 -0.318 0.000 3.032 105 W HA 0.698 5.358 4.660 0.001 0.000 0.335 105 W C -2.312 173.797 176.519 -0.683 0.000 1.154 105 W CA -1.049 56.032 57.345 -0.440 0.000 1.204 105 W CB 0.880 30.141 29.460 -0.331 0.000 1.416 105 W HN 0.562 nan 8.180 nan 0.000 0.521 106 V N 3.548 122.885 119.914 -0.962 0.000 2.417 106 V HA 0.286 4.406 4.120 0.000 0.000 0.291 106 V C 0.398 175.970 176.094 -0.870 0.000 1.024 106 V CA -0.604 60.955 62.300 -1.235 0.000 0.861 106 V CB 1.451 32.191 31.823 -1.806 0.000 0.985 106 V HN 0.542 nan 8.190 nan 0.000 0.436 107 S N 6.238 121.431 115.700 -0.844 0.000 2.513 107 S HA 0.742 5.212 4.470 0.000 0.000 0.276 107 S C -0.516 173.923 174.600 -0.268 0.000 1.254 107 S CA -0.668 57.255 58.200 -0.462 0.000 1.053 107 S CB 0.900 63.860 63.200 -0.400 0.000 0.958 107 S HN 0.486 nan 8.310 nan 0.000 0.491 108 L N 2.361 123.519 121.223 -0.109 0.000 2.365 108 L HA 0.530 4.870 4.340 0.000 0.000 0.267 108 L C 1.151 178.006 176.870 -0.025 0.000 1.033 108 L CA -0.998 53.805 54.840 -0.061 0.000 0.802 108 L CB 1.456 43.522 42.059 0.012 0.000 1.267 108 L HN 0.885 nan 8.230 nan 0.000 0.457 109 T N -2.890 111.655 114.554 -0.014 0.000 2.828 109 T HA 0.046 4.396 4.350 0.000 0.000 0.290 109 T C 1.130 175.835 174.700 0.009 0.000 1.019 109 T CA -0.156 61.941 62.100 -0.004 0.000 1.031 109 T CB 1.107 69.973 68.868 -0.003 0.000 1.001 109 T HN 0.719 nan 8.240 nan 0.000 0.531 110 S N 0.247 115.952 115.700 0.009 0.000 2.507 110 S HA 0.038 4.508 4.470 0.000 0.000 0.235 110 S C 2.085 176.692 174.600 0.013 0.000 0.988 110 S CA 0.236 58.444 58.200 0.013 0.000 0.944 110 S CB -0.821 62.385 63.200 0.011 0.000 0.762 110 S HN 0.990 nan 8.310 nan 0.000 0.526 111 A N 0.718 123.545 122.820 0.011 0.000 2.167 111 A HA 0.145 4.465 4.320 0.000 0.000 0.214 111 A C 1.175 178.767 177.584 0.013 0.000 1.151 111 A CA 0.171 52.215 52.037 0.011 0.000 0.735 111 A CB -0.222 18.784 19.000 0.009 0.000 0.802 111 A HN 0.504 nan 8.150 nan 0.000 0.467 112 Q N 0.493 120.305 119.800 0.019 0.000 2.421 112 Q HA 0.261 4.601 4.340 0.000 0.000 0.255 112 Q C -0.658 175.355 176.000 0.021 0.000 1.013 112 Q CA 0.537 56.355 55.803 0.025 0.000 0.895 112 Q CB 0.197 28.960 28.738 0.042 0.000 1.271 112 Q HN 0.199 nan 8.270 nan 0.000 0.460 113 T N 2.592 117.156 114.554 0.016 0.000 2.756 113 T HA 0.480 4.830 4.350 0.000 0.000 0.290 113 T C 0.251 174.957 174.700 0.010 0.000 0.985 113 T CA -0.560 61.544 62.100 0.007 0.000 0.955 113 T CB 0.399 69.262 68.868 -0.008 0.000 0.930 113 T HN 0.251 nan 8.240 nan 0.000 0.451 114 L N 4.391 125.625 121.223 0.018 0.000 2.326 114 L HA 0.570 4.910 4.340 0.000 0.000 0.278 114 L C -0.310 176.564 176.870 0.006 0.000 1.092 114 L CA -0.674 54.182 54.840 0.028 0.000 0.810 114 L CB 0.666 42.751 42.059 0.044 0.000 1.153 114 L HN 0.387 nan 8.230 nan 0.000 0.439 115 L N 4.534 125.758 121.223 0.002 0.000 2.370 115 L HA 0.459 4.799 4.340 0.000 0.000 0.266 115 L C -2.147 174.728 176.870 0.009 0.000 1.002 115 L CA -1.530 53.294 54.840 -0.026 0.000 0.818 115 L CB 2.729 44.740 42.059 -0.079 0.000 1.325 115 L HN 0.387 nan 8.230 nan 0.000 0.418 116 P HA 0.222 nan 4.420 nan 0.000 0.214 116 P C -0.902 176.428 177.300 0.051 0.000 1.807 116 P CA -0.118 63.007 63.100 0.040 0.000 0.921 116 P CB -0.008 31.701 31.700 0.016 0.000 1.835 117 R N -0.620 119.918 120.500 0.064 0.000 2.774 117 R HA 0.706 5.046 4.340 0.000 0.000 0.272 117 R C -1.139 175.252 176.300 0.152 0.000 1.000 117 R CA -1.144 55.013 56.100 0.095 0.000 0.906 117 R CB 2.227 32.529 30.300 0.002 0.000 1.227 117 R HN -0.137 nan 8.270 nan 0.000 0.468 118 V N 1.110 121.138 119.914 0.190 0.000 2.656 118 V HA 0.500 4.620 4.120 0.000 0.000 0.307 118 V C -0.100 176.072 176.094 0.130 0.000 1.051 118 V CA -0.922 61.461 62.300 0.137 0.000 0.893 118 V CB 1.843 33.760 31.823 0.156 0.000 0.999 118 V HN 0.962 nan 8.190 nan 0.000 0.426 119 A N 3.609 126.467 122.820 0.064 0.000 2.425 119 A HA 0.577 4.897 4.320 0.000 0.000 0.249 119 A C 0.860 178.327 177.584 -0.194 0.000 1.084 119 A CA 0.354 52.346 52.037 -0.076 0.000 0.781 119 A CB -0.070 18.894 19.000 -0.059 0.000 1.019 119 A HN 1.174 nan 8.150 nan 0.000 0.490 120 S N -0.637 114.695 115.700 -0.612 0.000 3.163 120 S HA -0.159 4.311 4.470 0.000 0.000 0.445 120 S C -0.273 173.718 174.600 -1.014 0.000 3.006 120 S CA 1.593 59.408 58.200 -0.641 0.000 3.119 120 S CB -0.602 62.408 63.200 -0.316 0.000 0.349 120 S HN 0.740 nan 8.310 nan 0.000 1.372 121 F N -1.284 118.594 119.950 -0.120 0.000 2.599 121 F HA 0.606 5.133 4.527 -0.001 0.000 0.311 121 F C -0.169 175.572 175.800 -0.099 0.000 1.076 121 F CA -0.910 57.026 58.000 -0.107 0.000 0.937 121 F CB 1.633 40.598 39.000 -0.059 0.000 1.282 121 F HN 0.292 nan 8.300 nan 0.000 0.460 122 V N 1.173 121.161 119.914 0.124 0.000 2.417 122 V HA 0.421 4.541 4.120 0.000 0.000 0.291 122 V C -0.281 175.890 176.094 0.129 0.000 1.024 122 V CA -0.736 61.619 62.300 0.093 0.000 0.861 122 V CB 1.697 33.577 31.823 0.095 0.000 0.985 122 V HN 0.799 nan 8.190 nan 0.000 0.436 123 T N 4.471 119.083 114.554 0.095 0.000 2.832 123 T HA 0.336 4.686 4.350 0.000 0.000 0.296 123 T C 0.063 174.810 174.700 0.079 0.000 0.968 123 T CA -0.197 61.947 62.100 0.073 0.000 1.107 123 T CB 1.166 70.059 68.868 0.042 0.000 0.916 123 T HN 0.381 nan 8.240 nan 0.000 0.517 124 V N 5.407 125.370 119.914 0.083 0.000 2.488 124 V HA 0.243 4.363 4.120 0.000 0.000 0.277 124 V C 1.299 177.406 176.094 0.022 0.000 1.046 124 V CA -0.157 62.185 62.300 0.069 0.000 0.986 124 V CB 0.973 32.857 31.823 0.101 0.000 0.989 124 V HN 0.794 nan 8.190 nan 0.000 0.475 125 R N 2.688 123.191 120.500 0.004 0.000 2.419 125 R HA 0.421 4.761 4.340 0.000 0.000 0.235 125 R C 0.624 176.909 176.300 -0.025 0.000 0.899 125 R CA 0.695 56.792 56.100 -0.005 0.000 1.048 125 R CB 1.489 31.793 30.300 0.005 0.000 1.182 125 R HN 0.912 nan 8.270 nan 0.000 0.544 126 G N -0.276 108.494 108.800 -0.051 0.000 2.336 126 G HA2 -0.002 3.958 3.960 0.000 0.000 0.286 126 G HA3 -0.002 3.958 3.960 0.000 0.000 0.286 126 G C -1.101 173.737 174.900 -0.105 0.000 1.269 126 G CA -0.018 45.043 45.100 -0.066 0.000 0.873 126 G HN -0.018 nan 8.290 nan 0.000 0.494 127 S N -0.709 114.939 115.700 -0.086 0.000 2.794 127 S HA 0.439 4.909 4.470 0.000 0.000 0.244 127 S C 0.072 174.647 174.600 -0.042 0.000 1.045 127 S CA 0.204 58.347 58.200 -0.094 0.000 1.114 127 S CB 0.473 63.601 63.200 -0.120 0.000 1.085 127 S HN 0.763 nan 8.310 nan 0.000 0.488 128 T N 2.932 117.472 114.554 -0.023 0.000 2.888 128 T HA 0.131 4.481 4.350 0.000 0.000 0.301 128 T C 0.075 174.785 174.700 0.017 0.000 1.001 128 T CA 0.219 62.318 62.100 -0.001 0.000 1.147 128 T CB 0.616 69.487 68.868 0.005 0.000 0.931 128 T HN 0.594 nan 8.240 nan 0.000 0.541 129 E N 1.774 121.990 120.200 0.027 0.000 2.290 129 E HA 0.423 4.773 4.350 0.000 0.000 0.277 129 E C -0.004 176.633 176.600 0.061 0.000 1.035 129 E CA -0.711 55.722 56.400 0.055 0.000 0.873 129 E CB 0.483 30.212 29.700 0.049 0.000 1.029 129 E HN 0.728 nan 8.360 nan 0.000 0.419 130 A N 3.404 126.277 122.820 0.088 0.000 2.287 130 A HA 0.631 4.951 4.320 0.000 0.000 0.273 130 A C -0.127 177.504 177.584 0.078 0.000 1.091 130 A CA 0.027 52.113 52.037 0.082 0.000 0.817 130 A CB 0.974 20.035 19.000 0.102 0.000 1.069 130 A HN 0.761 nan 8.150 nan 0.000 0.492 131 A N 0.217 123.074 122.820 0.061 0.000 2.252 131 A HA 0.589 4.909 4.320 0.000 0.000 0.305 131 A C 0.149 177.763 177.584 0.050 0.000 1.097 131 A CA -0.476 51.587 52.037 0.045 0.000 0.849 131 A CB 0.097 19.117 19.000 0.032 0.000 1.142 131 A HN 1.089 nan 8.150 nan 0.000 0.499 132 V N 0.653 120.586 119.914 0.032 0.000 2.673 132 V HA 0.388 4.508 4.120 0.000 0.000 0.303 132 V C 1.594 177.711 176.094 0.038 0.000 1.046 132 V CA 1.993 64.311 62.300 0.030 0.000 1.126 132 V CB 0.204 32.033 31.823 0.009 0.000 0.934 132 V HN 1.947 nan 8.190 nan 0.000 0.487 133 G N 3.372 112.201 108.800 0.048 0.000 2.213 133 G HA2 -0.114 3.846 3.960 0.000 0.000 0.236 133 G HA3 -0.114 3.846 3.960 0.000 0.000 0.236 133 G C 0.440 175.376 174.900 0.060 0.000 0.991 133 G CA 0.189 45.318 45.100 0.049 0.000 0.629 133 G HN 1.504 nan 8.290 nan 0.000 0.517 134 A N 0.383 123.246 122.820 0.072 0.000 2.386 134 A HA 0.827 5.147 4.320 0.000 0.000 0.248 134 A C 0.918 178.559 177.584 0.094 0.000 1.082 134 A CA 1.042 53.126 52.037 0.078 0.000 0.789 134 A CB 0.498 19.551 19.000 0.087 0.000 1.025 134 A HN 2.082 nan 8.150 nan 0.000 0.490 135 A N 0.542 123.411 122.820 0.081 0.000 2.354 135 A HA 0.582 4.902 4.320 0.000 0.000 0.269 135 A C -0.078 177.564 177.584 0.096 0.000 1.109 135 A CA -0.129 51.956 52.037 0.080 0.000 0.800 135 A CB 0.508 19.543 19.000 0.058 0.000 1.045 135 A HN 2.029 nan 8.150 nan 0.000 0.489 136 V N 1.694 121.669 119.914 0.101 0.000 3.147 136 V HA 0.620 4.740 4.120 0.000 0.000 0.306 136 V C -0.888 175.179 176.094 -0.045 0.000 1.209 136 V CA -0.495 61.866 62.300 0.101 0.000 1.023 136 V CB 1.898 33.876 31.823 0.258 0.000 1.059 136 V HN 1.188 nan 8.190 nan 0.000 0.435 137 c N 3.766 122.255 118.600 -0.185 0.000 2.848 137 c HA 0.934 5.504 4.570 0.000 0.000 0.317 137 c C -0.383 173.273 174.090 -0.725 0.000 1.260 137 c CA -0.835 55.166 56.329 -0.546 0.000 1.656 137 c CB 1.937 43.961 42.510 -0.810 0.000 2.174 137 c HN 1.087 nan 8.230 nan 0.000 0.479 138 R N 0.433 120.327 120.500 -1.009 0.000 2.795 138 R HA 0.861 5.201 4.340 0.000 0.000 0.275 138 R C -1.090 174.831 176.300 -0.632 0.000 0.981 138 R CA -0.275 55.206 56.100 -1.031 0.000 0.917 138 R CB 1.628 30.818 30.300 -1.849 0.000 1.202 138 R HN 0.575 nan 8.270 nan 0.000 0.469 139 S N -0.061 115.427 115.700 -0.353 0.000 2.538 139 S HA 0.869 5.339 4.470 0.000 0.000 0.288 139 S C -0.998 173.528 174.600 -0.124 0.000 1.108 139 S CA -0.213 57.914 58.200 -0.121 0.000 0.971 139 S CB 1.707 64.930 63.200 0.039 0.000 1.041 139 S HN 0.974 nan 8.310 nan 0.000 0.483 140 G N 2.351 111.103 108.800 -0.080 0.000 2.646 140 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 140 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 140 G C -0.157 174.716 174.900 -0.044 0.000 1.445 140 G CA -0.780 44.285 45.100 -0.059 0.000 0.814 140 G HN 0.701 nan 8.290 nan 0.000 0.495 141 R N -0.892 119.584 120.500 -0.039 0.000 2.280 141 R HA 0.135 4.475 4.340 0.000 0.000 0.207 141 R C 1.442 177.721 176.300 -0.035 0.000 1.043 141 R CA 2.157 58.235 56.100 -0.037 0.000 1.006 141 R CB -0.755 29.520 30.300 -0.041 0.000 0.885 141 R HN 0.361 nan 8.270 nan 0.000 0.467 142 T N -0.359 114.175 114.554 -0.033 0.000 2.980 142 T HA 0.056 4.406 4.350 0.000 0.000 0.239 142 T C 0.793 175.477 174.700 -0.028 0.000 1.011 142 T CA 1.122 63.206 62.100 -0.028 0.000 1.171 142 T CB -0.108 68.746 68.868 -0.022 0.000 0.873 142 T HN 0.566 nan 8.240 nan 0.000 0.431 157 Y N 2.287 122.513 120.300 -0.122 0.000 2.335 157 Y HA 0.695 5.244 4.550 -0.000 0.000 0.339 157 Y C -0.383 175.434 175.900 -0.138 0.000 0.987 157 Y CA -0.460 57.553 58.100 -0.146 0.000 1.140 157 Y CB 1.253 39.637 38.460 -0.127 0.000 1.173 157 Y HN 0.292 nan 8.280 nan 0.000 0.486 158 Q N 5.424 124.947 119.800 -0.462 0.000 2.372 158 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 158 Q C -1.231 174.478 176.000 -0.485 0.000 1.078 158 Q CA -0.578 55.017 55.803 -0.347 0.000 0.806 158 Q CB 2.291 30.881 28.738 -0.248 0.000 1.332 158 Q HN 0.738 nan 8.270 nan 0.000 0.435 159 c N 0.276 118.702 118.600 -0.291 0.000 2.667 159 c HA 1.029 5.599 4.570 0.000 0.000 0.323 159 c C 0.787 174.815 174.090 -0.103 0.000 1.214 159 c CA -0.216 55.971 56.329 -0.238 0.000 1.721 159 c CB 1.704 44.120 42.510 -0.157 0.000 2.275 159 c HN 1.041 nan 8.230 nan 0.000 0.491 160 G N 0.598 109.378 108.800 -0.033 0.000 2.604 160 G HA2 0.758 4.718 3.960 0.000 0.000 0.242 160 G HA3 0.758 4.718 3.960 0.000 0.000 0.242 160 G C -0.923 174.033 174.900 0.094 0.000 1.208 160 G CA 0.411 45.538 45.100 0.045 0.000 0.912 160 G HN 0.961 nan 8.290 nan 0.000 0.502 161 T N -1.954 112.680 114.554 0.133 0.000 2.883 161 T HA 0.709 5.059 4.350 0.000 0.000 0.296 161 T C -0.522 174.289 174.700 0.185 0.000 1.117 161 T CA -0.658 61.526 62.100 0.140 0.000 1.006 161 T CB 1.690 70.612 68.868 0.090 0.000 1.191 161 T HN 0.548 nan 8.240 nan 0.000 0.508 162 I N 2.509 123.183 120.570 0.173 0.000 2.416 162 I HA 0.239 4.409 4.170 0.000 0.000 0.288 162 I C 1.624 177.789 176.117 0.079 0.000 1.051 162 I CA -0.341 61.051 61.300 0.155 0.000 1.375 162 I CB 1.540 39.634 38.000 0.157 0.000 1.407 162 I HN 1.056 nan 8.210 nan 0.000 0.516 163 T N 1.817 116.399 114.554 0.047 0.000 2.969 163 T HA 0.556 4.906 4.350 0.000 0.000 0.250 163 T C 0.334 175.028 174.700 -0.011 0.000 1.021 163 T CA 0.035 62.148 62.100 0.023 0.000 1.003 163 T CB 0.565 69.452 68.868 0.032 0.000 1.040 163 T HN 0.660 nan 8.240 nan 0.000 0.492 164 A N 0.248 123.041 122.820 -0.044 0.000 2.599 164 A HA 0.706 5.026 4.320 0.000 0.000 0.294 164 A C -1.504 176.008 177.584 -0.121 0.000 1.055 164 A CA -1.062 50.935 52.037 -0.067 0.000 0.683 164 A CB 1.393 20.353 19.000 -0.067 0.000 1.278 164 A HN 0.193 nan 8.150 nan 0.000 0.412 165 K N 0.353 120.686 120.400 -0.112 0.000 2.352 165 K HA 0.549 4.869 4.320 0.000 0.000 0.240 165 K C 0.027 176.550 176.600 -0.128 0.000 1.017 165 K CA -0.819 55.379 56.287 -0.148 0.000 0.851 165 K CB 1.590 34.026 32.500 -0.107 0.000 1.261 165 K HN 0.905 nan 8.250 nan 0.000 0.451 166 N N 0.539 119.155 118.700 -0.140 0.000 2.740 166 N HA -0.167 4.573 4.740 0.000 0.000 0.248 166 N C -1.262 174.180 175.510 -0.113 0.000 1.062 166 N CA -0.226 52.756 53.050 -0.112 0.000 0.704 166 N CB -0.444 37.995 38.487 -0.081 0.000 0.968 166 N HN 0.142 nan 8.380 nan 0.000 0.547 167 V N 1.172 121.003 119.914 -0.140 0.000 2.481 167 V HA 0.304 4.424 4.120 0.000 0.000 0.286 167 V C 0.843 176.854 176.094 -0.137 0.000 1.042 167 V CA -0.139 62.084 62.300 -0.129 0.000 0.928 167 V CB 1.756 33.495 31.823 -0.141 0.000 0.986 167 V HN 0.137 nan 8.190 nan 0.000 0.462 168 T N 4.177 118.654 114.554 -0.129 0.000 2.799 168 T HA 0.615 4.965 4.350 0.000 0.000 0.286 168 T C 0.083 174.662 174.700 -0.202 0.000 0.973 168 T CA -0.179 61.829 62.100 -0.154 0.000 1.035 168 T CB 1.288 70.080 68.868 -0.127 0.000 0.932 168 T HN 0.921 nan 8.240 nan 0.000 0.469 169 A N 3.859 126.488 122.820 -0.319 0.000 2.288 169 A HA 0.545 4.865 4.320 0.000 0.000 0.320 169 A C 0.195 177.467 177.584 -0.520 0.000 1.217 169 A CA -0.849 50.894 52.037 -0.490 0.000 0.840 169 A CB 0.366 18.837 19.000 -0.882 0.000 1.179 169 A HN 0.741 nan 8.150 nan 0.000 0.504 170 N N 2.528 121.041 118.700 -0.312 0.000 2.767 170 N HA 0.229 4.970 4.740 0.000 0.000 0.238 170 N C -1.215 174.247 175.510 -0.079 0.000 1.083 170 N CA 0.220 53.161 53.050 -0.181 0.000 0.964 170 N CB 0.266 38.698 38.487 -0.092 0.000 1.252 170 N HN 0.563 nan 8.380 nan 0.000 0.512 171 Y N 0.750 121.037 120.300 -0.022 0.000 2.298 171 Y HA 0.349 4.900 4.550 0.001 0.000 0.329 171 Y C 1.311 177.205 175.900 -0.009 0.000 1.293 171 Y CA -1.317 56.782 58.100 -0.001 0.000 1.388 171 Y CB 0.223 38.702 38.460 0.033 0.000 1.309 171 Y HN 0.346 nan 8.280 nan 0.000 0.544 175 G N 0.543 109.322 108.800 -0.034 0.000 2.347 175 G HA2 0.463 4.423 3.960 0.000 0.000 0.321 175 G HA3 0.463 4.423 3.960 0.000 0.000 0.321 175 G C -1.090 173.737 174.900 -0.122 0.000 1.412 175 G CA -0.465 44.584 45.100 -0.086 0.000 0.990 175 G HN 0.475 nan 8.290 nan 0.000 0.637 176 A N -0.879 121.861 122.820 -0.134 0.000 2.386 176 A HA 0.679 4.999 4.320 0.000 0.000 0.248 176 A C 0.226 177.689 177.584 -0.202 0.000 1.082 176 A CA 0.003 51.932 52.037 -0.180 0.000 0.789 176 A CB 0.920 19.839 19.000 -0.136 0.000 1.025 176 A HN 1.745 nan 8.150 nan 0.000 0.490 177 V N 3.799 123.565 119.914 -0.247 0.000 2.409 177 V HA 0.341 4.461 4.120 0.000 0.000 0.290 177 V C 0.172 176.175 176.094 -0.152 0.000 1.017 177 V CA -0.533 61.671 62.300 -0.161 0.000 0.841 177 V CB 1.150 32.937 31.823 -0.061 0.000 1.003 177 V HN 0.979 nan 8.190 nan 0.000 0.426 178 R N 2.635 123.075 120.500 -0.099 0.000 2.573 178 R HA 0.615 4.955 4.340 0.000 0.000 0.272 178 R C 1.108 177.362 176.300 -0.076 0.000 1.009 178 R CA -0.034 56.011 56.100 -0.092 0.000 1.059 178 R CB 1.207 31.464 30.300 -0.072 0.000 1.112 178 R HN 1.016 nan 8.270 nan 0.000 0.517 179 G N 1.059 109.805 108.800 -0.090 0.000 2.160 179 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 179 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 179 G C 0.052 174.875 174.900 -0.128 0.000 1.008 179 G CA 0.025 45.069 45.100 -0.093 0.000 0.724 179 G HN 0.343 nan 8.290 nan 0.000 0.514 180 L N 0.031 121.159 121.223 -0.158 0.000 2.456 180 L HA 0.566 4.906 4.340 0.000 0.000 0.257 180 L C 0.890 177.538 176.870 -0.371 0.000 1.162 180 L CA -0.464 54.232 54.840 -0.241 0.000 0.808 180 L CB 1.049 42.994 42.059 -0.191 0.000 1.136 180 L HN 0.117 nan 8.230 nan 0.000 0.466 181 T N 0.981 115.123 114.554 -0.686 0.000 2.867 181 T HA 0.263 4.613 4.350 0.000 0.000 0.282 181 T C -0.446 173.767 174.700 -0.811 0.000 1.000 181 T CA -0.445 61.156 62.100 -0.832 0.000 1.042 181 T CB 1.566 69.665 68.868 -1.282 0.000 0.973 181 T HN 0.483 nan 8.240 nan 0.000 0.465 182 Q N 1.394 120.932 119.800 -0.437 0.000 2.274 182 Q HA 0.656 4.996 4.340 0.000 0.000 0.260 182 Q C -0.481 175.457 176.000 -0.103 0.000 0.974 182 Q CA -0.741 54.916 55.803 -0.244 0.000 0.876 182 Q CB 1.236 29.900 28.738 -0.125 0.000 1.297 182 Q HN 0.861 nan 8.270 nan 0.000 0.446 183 G N 2.165 110.991 108.800 0.043 0.000 2.658 183 G HA2 0.469 4.429 3.960 0.000 0.000 0.292 183 G HA3 0.469 4.429 3.960 0.000 0.000 0.292 183 G C -1.301 173.768 174.900 0.283 0.000 1.320 183 G CA -0.797 44.465 45.100 0.270 0.000 0.933 183 G HN 0.806 nan 8.290 nan 0.000 0.476 191 c N 0.690 119.284 118.600 -0.009 0.000 2.480 191 c HA 0.794 5.364 4.570 0.000 0.000 0.344 191 c C 0.712 174.797 174.090 -0.009 0.000 1.380 191 c CA -0.851 55.489 56.329 0.018 0.000 2.386 191 c CB -0.129 42.385 42.510 0.007 0.000 2.210 191 c HN 0.902 nan 8.230 nan 0.000 0.640 192 R N 0.938 121.443 120.500 0.008 0.000 2.421 192 R HA 0.431 4.771 4.340 0.000 0.000 0.305 192 R C 1.301 177.593 176.300 -0.012 0.000 1.039 192 R CA 1.230 57.329 56.100 -0.001 0.000 1.003 192 R CB 0.187 30.484 30.300 -0.006 0.000 0.959 192 R HN 1.343 nan 8.270 nan 0.000 0.427 193 G N 2.601 111.392 108.800 -0.016 0.000 2.253 193 G HA2 -0.211 3.749 3.960 0.000 0.000 0.209 193 G HA3 -0.211 3.749 3.960 0.000 0.000 0.209 193 G C 0.491 175.375 174.900 -0.026 0.000 0.997 193 G CA -0.087 44.991 45.100 -0.038 0.000 0.640 193 G HN 0.596 nan 8.290 nan 0.000 0.496 194 D N 1.417 121.819 120.400 0.003 0.000 2.347 194 D HA 0.169 4.809 4.640 0.000 0.000 0.215 194 D C 1.428 177.768 176.300 0.066 0.000 0.976 194 D CA 0.847 54.859 54.000 0.019 0.000 0.884 194 D CB 0.024 40.839 40.800 0.024 0.000 0.915 194 D HN 0.404 nan 8.370 nan 0.000 0.526 195 S N -0.619 115.125 115.700 0.073 0.000 2.558 195 S HA 0.302 4.772 4.470 0.000 0.000 0.291 195 S C 1.627 176.317 174.600 0.150 0.000 1.306 195 S CA 0.617 58.892 58.200 0.124 0.000 1.056 195 S CB 1.056 64.318 63.200 0.102 0.000 0.836 195 S HN 0.448 nan 8.310 nan 0.000 0.504 196 G N 1.958 110.886 108.800 0.213 0.000 2.253 196 G HA2 -0.201 3.759 3.960 0.000 0.000 0.251 196 G HA3 -0.201 3.759 3.960 0.000 0.000 0.251 196 G C 0.449 175.454 174.900 0.176 0.000 0.998 196 G CA -0.046 45.204 45.100 0.251 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 0.363 109.236 108.800 0.120 0.000 2.606 197 G HA2 0.515 4.475 3.960 0.000 0.000 0.252 197 G HA3 0.515 4.475 3.960 0.000 0.000 0.252 197 G C 0.517 175.398 174.900 -0.030 0.000 1.206 197 G CA 0.794 45.893 45.100 -0.002 0.000 0.861 197 G HN 1.038 nan 8.290 nan 0.000 0.561 198 S N -0.540 115.010 115.700 -0.250 0.000 2.572 198 S HA 0.195 4.665 4.470 0.000 0.000 0.279 198 S C -1.040 173.524 174.600 -0.060 0.000 1.341 198 S CA 0.180 58.172 58.200 -0.347 0.000 1.043 198 S CB 0.633 63.541 63.200 -0.487 0.000 0.887 198 S HN 0.474 nan 8.310 nan 0.000 0.516 199 W N 1.967 123.242 121.300 -0.042 0.000 2.600 199 W HA 0.752 5.412 4.660 -0.000 0.000 0.325 199 W C -0.222 176.294 176.519 -0.005 0.000 1.034 199 W CA -0.475 56.750 57.345 -0.200 0.000 1.226 199 W CB 0.960 29.998 29.460 -0.704 0.000 1.379 199 W HN 0.529 nan 8.180 nan 0.000 0.466 200 I N 2.388 123.050 120.570 0.153 0.000 3.004 200 I HA 0.481 4.651 4.170 0.000 0.000 0.305 200 I C 0.119 176.302 176.117 0.110 0.000 1.312 200 I CA -0.667 60.738 61.300 0.174 0.000 0.992 200 I CB 2.005 40.163 38.000 0.263 0.000 1.282 200 I HN 0.379 nan 8.210 nan 0.000 0.449 201 T N 0.918 115.533 114.554 0.103 0.000 2.874 201 T HA 0.217 4.567 4.350 0.000 0.000 0.281 201 T C 1.154 175.916 174.700 0.103 0.000 0.994 201 T CA 0.064 62.218 62.100 0.091 0.000 1.015 201 T CB 1.355 70.270 68.868 0.078 0.000 1.028 201 T HN 0.708 nan 8.240 nan 0.000 0.523 202 S N 0.189 115.947 115.700 0.097 0.000 2.474 202 S HA 0.180 4.650 4.470 0.000 0.000 0.235 202 S C 1.189 175.837 174.600 0.081 0.000 0.997 202 S CA -0.014 58.251 58.200 0.107 0.000 0.949 202 S CB -0.801 62.459 63.200 0.100 0.000 0.766 202 S HN 1.112 nan 8.310 nan 0.000 0.517 208 Q N 1.326 121.146 119.800 0.034 0.000 2.349 208 Q HA 0.605 4.945 4.340 0.000 0.000 0.254 208 Q C 0.314 176.307 176.000 -0.013 0.000 0.980 208 Q CA -0.213 55.589 55.803 -0.002 0.000 0.924 208 Q CB 1.687 30.432 28.738 0.013 0.000 1.209 208 Q HN 0.418 nan 8.270 nan 0.000 0.445 209 A N 3.368 126.112 122.820 -0.127 0.000 2.492 209 A HA 0.091 4.412 4.320 0.000 0.000 0.254 209 A C 0.849 178.353 177.584 -0.134 0.000 1.091 209 A CA -0.051 51.828 52.037 -0.262 0.000 0.768 209 A CB 0.352 18.799 19.000 -0.923 0.000 1.028 209 A HN 0.592 nan 8.150 nan 0.000 0.498 210 Q N 1.555 121.369 119.800 0.024 0.000 2.349 210 Q HA 0.288 4.628 4.340 0.000 0.000 0.209 210 Q C 0.938 177.005 176.000 0.112 0.000 0.920 210 Q CA 1.187 57.016 55.803 0.043 0.000 0.901 210 Q CB 0.638 29.342 28.738 -0.056 0.000 1.021 210 Q HN 1.145 nan 8.270 nan 0.000 0.519 211 G N -0.100 108.795 108.800 0.160 0.000 2.333 211 G HA2 0.340 4.300 3.960 0.000 0.000 0.288 211 G HA3 0.340 4.300 3.960 0.000 0.000 0.288 211 G C -1.640 173.494 174.900 0.390 0.000 1.286 211 G CA -0.235 45.050 45.100 0.310 0.000 0.865 211 G HN 0.155 nan 8.290 nan 0.000 0.506 212 V N -2.732 117.409 119.914 0.379 0.000 2.680 212 V HA 0.843 4.963 4.120 0.000 0.000 0.309 212 V C 0.341 176.667 176.094 0.387 0.000 1.052 212 V CA -0.926 61.601 62.300 0.379 0.000 0.908 212 V CB 1.642 33.665 31.823 0.332 0.000 1.001 212 V HN 1.278 nan 8.190 nan 0.000 0.431 213 M N 3.714 123.604 119.600 0.484 0.000 2.284 213 M HA 0.218 4.698 4.480 0.000 0.000 0.351 213 M C 1.030 177.528 176.300 0.330 0.000 1.443 213 M CA 1.366 56.973 55.300 0.510 0.000 1.031 213 M CB 0.829 33.713 32.600 0.472 0.000 1.893 213 M HN 1.096 nan 8.290 nan 0.000 0.456 214 S N 2.749 118.628 115.700 0.298 0.000 2.694 214 S HA 0.717 5.187 4.470 0.000 0.000 0.225 214 S C 0.490 175.221 174.600 0.217 0.000 1.012 214 S CA 0.401 58.763 58.200 0.269 0.000 0.896 214 S CB 0.016 63.410 63.200 0.324 0.000 0.838 214 S HN 0.991 nan 8.310 nan 0.000 0.604 215 G N -1.735 107.230 108.800 0.274 0.000 2.428 215 G HA2 0.493 4.453 3.960 0.000 0.000 0.305 215 G HA3 0.493 4.453 3.960 0.000 0.000 0.305 215 G C 0.211 175.263 174.900 0.254 0.000 1.260 215 G CA 0.033 45.265 45.100 0.220 0.000 0.853 215 G HN 1.219 nan 8.290 nan 0.000 0.480 216 G N -1.773 107.171 108.800 0.239 0.000 4.373 216 G HA2 0.310 4.270 3.960 0.000 0.000 0.195 216 G HA3 0.310 4.270 3.960 0.000 0.000 0.195 216 G C 1.479 176.460 174.900 0.136 0.000 1.377 216 G CA 1.126 46.336 45.100 0.183 0.000 0.858 216 G HN 1.962 nan 8.290 nan 0.000 0.307 217 G N 1.205 110.010 108.800 0.008 0.000 2.615 217 G HA2 0.295 4.255 3.960 0.000 0.000 0.213 217 G HA3 0.295 4.255 3.960 0.000 0.000 0.213 217 G C 0.498 175.405 174.900 0.012 0.000 1.135 217 G CA 1.600 46.705 45.100 0.008 0.000 0.772 217 G HN 1.125 nan 8.290 nan 0.000 0.542 218 N N -1.846 116.863 118.700 0.016 0.000 3.204 218 N HA 0.338 5.078 4.740 0.000 0.000 0.285 218 N C -0.240 175.287 175.510 0.028 0.000 1.536 218 N CA -0.691 52.371 53.050 0.021 0.000 0.832 218 N CB 0.454 38.948 38.487 0.012 0.000 1.645 218 N HN -0.082 nan 8.380 nan 0.000 0.586 219 N N -1.648 117.072 118.700 0.034 0.000 2.238 219 N HA 0.161 4.901 4.740 0.000 0.000 0.235 219 N C -1.107 174.421 175.510 0.030 0.000 1.209 219 N CA -0.443 52.630 53.050 0.038 0.000 0.879 219 N CB -0.496 38.024 38.487 0.055 0.000 1.136 219 N HN 0.495 nan 8.380 nan 0.000 0.517 220 c N 1.071 119.682 118.600 0.019 0.000 2.492 220 c HA 0.683 5.253 4.570 0.000 0.000 0.362 220 c C 1.481 175.577 174.090 0.010 0.000 1.207 220 c CA -0.144 56.192 56.329 0.010 0.000 1.626 220 c CB -1.245 41.265 42.510 0.000 0.000 2.239 220 c HN 0.648 nan 8.230 nan 0.000 0.547 221 A N 2.382 125.219 122.820 0.028 0.000 1.977 221 A HA 0.096 4.416 4.320 0.000 0.000 0.197 221 A C 2.027 179.634 177.584 0.039 0.000 1.554 221 A CA 0.631 52.691 52.037 0.037 0.000 1.037 221 A CB -0.643 18.378 19.000 0.036 0.000 1.083 221 A HN 0.745 nan 8.150 nan 0.000 0.471 222 S N 0.288 116.007 115.700 0.031 0.000 2.442 222 S HA -0.195 4.276 4.470 0.000 0.000 0.236 222 S C 1.443 176.060 174.600 0.029 0.000 1.007 222 S CA 1.537 59.754 58.200 0.029 0.000 0.965 222 S CB -0.356 62.857 63.200 0.022 0.000 0.773 222 S HN 0.621 nan 8.310 nan 0.000 0.504 223 Q N 0.163 119.981 119.800 0.030 0.000 2.282 223 Q HA 0.266 4.606 4.340 0.000 0.000 0.206 223 Q C -0.035 175.987 176.000 0.038 0.000 0.878 223 Q CA -0.186 55.635 55.803 0.029 0.000 0.944 223 Q CB 0.450 29.203 28.738 0.025 0.000 1.100 223 Q HN 0.482 nan 8.270 nan 0.000 0.509 224 R N 0.448 120.977 120.500 0.048 0.000 2.410 224 R HA 0.344 4.684 4.340 0.000 0.000 0.288 224 R C -0.399 175.944 176.300 0.072 0.000 1.051 224 R CA -0.106 56.033 56.100 0.065 0.000 1.021 224 R CB 1.467 31.814 30.300 0.078 0.000 1.032 224 R HN -0.139 nan 8.270 nan 0.000 0.481 225 S N 1.237 116.983 115.700 0.078 0.000 2.669 225 S HA 0.303 4.773 4.470 0.000 0.000 0.315 225 S C -1.066 173.602 174.600 0.113 0.000 1.106 225 S CA -0.542 57.701 58.200 0.071 0.000 1.107 225 S CB 0.841 64.068 63.200 0.046 0.000 0.990 225 S HN 0.508 nan 8.310 nan 0.000 0.471 226 S N 5.428 121.222 115.700 0.156 0.000 2.566 226 S HA 0.537 5.007 4.470 0.000 0.000 0.324 226 S C -0.639 174.049 174.600 0.146 0.000 1.081 226 S CA -0.619 57.736 58.200 0.259 0.000 1.105 226 S CB 0.632 64.103 63.200 0.451 0.000 0.981 226 S HN 0.714 nan 8.310 nan 0.000 0.464 227 L N 4.541 125.825 121.223 0.101 0.000 2.309 227 L HA 0.729 5.069 4.340 0.000 0.000 0.282 227 L C -0.627 176.207 176.870 -0.061 0.000 1.036 227 L CA -0.898 53.900 54.840 -0.070 0.000 0.806 227 L CB 0.853 42.903 42.059 -0.014 0.000 1.220 227 L HN 0.651 nan 8.230 nan 0.000 0.429 228 F N -0.439 119.286 119.950 -0.374 0.000 2.576 228 F HA 0.689 5.216 4.527 0.000 0.000 0.313 228 F C -0.402 175.298 175.800 -0.168 0.000 1.078 228 F CA -1.342 56.430 58.000 -0.379 0.000 0.921 228 F CB 1.322 39.730 39.000 -0.988 0.000 1.232 228 F HN 0.351 nan 8.300 nan 0.000 0.459 229 E N 2.271 122.600 120.200 0.214 0.000 2.259 229 E HA 0.322 4.672 4.350 0.000 0.000 0.281 229 E C -0.560 176.209 176.600 0.281 0.000 1.027 229 E CA -0.349 56.154 56.400 0.171 0.000 0.838 229 E CB 0.753 30.588 29.700 0.225 0.000 1.066 229 E HN 0.662 nan 8.360 nan 0.000 0.401 230 R N 3.460 124.063 120.500 0.172 0.000 2.623 230 R HA 0.012 4.353 4.340 0.000 0.000 0.271 230 R C 0.891 177.307 176.300 0.194 0.000 1.043 230 R CA -0.234 55.994 56.100 0.212 0.000 1.083 230 R CB 0.373 30.725 30.300 0.087 0.000 0.974 230 R HN 0.614 nan 8.270 nan 0.000 0.436 231 L N 3.355 124.688 121.223 0.184 0.000 2.131 231 L HA -0.119 4.221 4.340 0.000 0.000 0.206 231 L C 1.860 178.772 176.870 0.069 0.000 1.087 231 L CA 1.644 56.565 54.840 0.134 0.000 0.767 231 L CB -0.310 41.786 42.059 0.060 0.000 0.917 231 L HN 0.624 nan 8.230 nan 0.000 0.441 232 Q N 0.314 120.138 119.800 0.041 0.000 2.029 232 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 232 Q C -0.466 175.533 176.000 -0.001 0.000 0.999 232 Q CA 2.664 58.472 55.803 0.009 0.000 0.857 232 Q CB -1.473 27.267 28.738 0.004 0.000 0.926 232 Q HN 0.472 nan 8.270 nan 0.000 0.415 233 P HA -0.139 nan 4.420 nan 0.000 0.220 233 P C 0.636 177.904 177.300 -0.053 0.000 1.148 233 P CA 1.205 64.289 63.100 -0.027 0.000 0.803 233 P CB -0.184 31.507 31.700 -0.015 0.000 0.782 234 I N 1.167 121.742 120.570 0.008 0.000 3.518 234 I HA -0.112 4.058 4.170 0.000 0.000 0.305 234 I C 1.828 177.946 176.117 0.001 0.000 1.204 234 I CA 0.503 61.820 61.300 0.028 0.000 1.211 234 I CB -1.209 36.905 38.000 0.189 0.000 1.018 234 I HN 0.016 nan 8.210 nan 0.000 0.500 235 S N 0.534 116.191 115.700 -0.072 0.000 2.836 235 S HA -0.503 3.967 4.470 0.000 0.000 0.365 235 S C 1.822 176.348 174.600 -0.123 0.000 1.509 235 S CA 2.448 60.599 58.200 -0.081 0.000 1.072 235 S CB -0.867 62.296 63.200 -0.062 0.000 1.037 235 S HN 0.744 nan 8.310 nan 0.000 0.461 236 Q N -0.089 119.583 119.800 -0.213 0.000 2.096 236 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 236 Q C 1.287 177.079 176.000 -0.347 0.000 0.982 236 Q CA 1.953 57.541 55.803 -0.358 0.000 0.850 236 Q CB -0.138 28.218 28.738 -0.637 0.000 0.901 236 Q HN 0.896 nan 8.270 nan 0.000 0.422 237 Y N -1.298 118.971 120.300 -0.053 0.000 2.458 237 Y HA 0.349 4.899 4.550 0.001 0.000 0.256 237 Y C 1.064 176.835 175.900 -0.214 0.000 1.159 237 Y CA 0.092 58.117 58.100 -0.125 0.000 1.261 237 Y CB 0.802 39.105 38.460 -0.262 0.000 1.119 237 Y HN 0.235 nan 8.280 nan 0.000 0.524 238 G N 1.089 109.857 108.800 -0.053 0.000 2.225 238 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 238 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 238 G C -0.242 174.570 174.900 -0.146 0.000 1.060 238 G CA 0.052 45.103 45.100 -0.082 0.000 0.833 238 G HN 0.282 nan 8.290 nan 0.000 0.498 239 L N -0.008 121.116 121.223 -0.165 0.000 2.360 239 L HA 0.724 5.064 4.340 0.000 0.000 0.271 239 L C 0.506 177.306 176.870 -0.116 0.000 1.057 239 L CA -0.801 53.917 54.840 -0.204 0.000 0.803 239 L CB 1.942 43.853 42.059 -0.247 0.000 1.207 239 L HN 0.134 nan 8.230 nan 0.000 0.445 240 S N 1.872 117.511 115.700 -0.102 0.000 2.482 240 S HA 0.494 4.964 4.470 0.000 0.000 0.303 240 S C -0.593 173.980 174.600 -0.045 0.000 1.091 240 S CA -0.558 57.604 58.200 -0.064 0.000 1.057 240 S CB 1.849 65.018 63.200 -0.051 0.000 1.031 240 S HN 0.310 nan 8.310 nan 0.000 0.485 241 L N 3.728 124.925 121.223 -0.043 0.000 2.426 241 L HA 0.359 4.700 4.340 0.000 0.000 0.271 241 L C -0.532 176.332 176.870 -0.010 0.000 1.169 241 L CA 0.159 54.981 54.840 -0.029 0.000 0.836 241 L CB 0.669 42.679 42.059 -0.082 0.000 1.112 241 L HN 0.450 nan 8.230 nan 0.000 0.465 242 V N 4.158 124.085 119.914 0.021 0.000 2.455 242 V HA 0.425 4.545 4.120 0.000 0.000 0.273 242 V C 0.463 176.567 176.094 0.018 0.000 1.045 242 V CA -0.014 62.299 62.300 0.022 0.000 0.976 242 V CB 0.711 32.560 31.823 0.043 0.000 0.993 242 V HN 0.989 nan 8.190 nan 0.000 0.475 243 T N 2.118 116.674 114.554 0.003 0.000 2.916 243 T HA 0.908 5.258 4.350 0.000 0.000 0.292 243 T C -0.097 174.603 174.700 -0.000 0.000 1.064 243 T CA -0.255 61.846 62.100 0.001 0.000 1.011 243 T CB 2.229 71.090 68.868 -0.011 0.000 1.152 243 T HN 0.899 nan 8.240 nan 0.000 0.510 244 G N 0.000 108.800 108.800 0.001 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 244 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925