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 2z2s_1_F DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LXEETAPVAL SEGSLASVXA QLDXXXXXXX XXXXADPRAP APLADYVGRR DATA SEQUENCE LEDVRWRXXX XGVRQAILPT GGEAIARLLW IPGGQAVXXX XXXXLELTLV DATA SEQUENCE LQGAFRDETD RFGAGDIEIA DQELXXTPVA ERGLDCICLA ATD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 3.978 124.570 120.570 0.036 0.000 2.845 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 3 I C 1.822 177.897 176.117 -0.071 0.000 1.202 3 I CA 0.591 61.910 61.300 0.033 0.000 1.406 3 I CB 0.298 38.390 38.000 0.154 0.000 1.383 3 I HN 0.811 nan 8.210 nan 0.000 0.549 4 R N 4.339 124.696 120.500 -0.238 0.000 2.404 4 R HA 0.211 4.551 4.340 -0.000 0.000 0.237 4 R C 0.051 175.877 176.300 -0.791 0.000 0.907 4 R CA 0.197 56.040 56.100 -0.429 0.000 1.063 4 R CB -0.504 29.538 30.300 -0.429 0.000 1.134 4 R HN 0.752 nan 8.270 nan 0.000 0.529 5 H N 0.617 119.401 119.070 -0.477 0.000 2.646 5 H HA 0.574 5.130 4.556 -0.000 0.000 0.328 5 H C -0.678 174.323 175.328 -0.544 0.000 0.998 5 H CA -0.704 55.121 56.048 -0.371 0.000 1.225 5 H CB 0.974 30.696 29.762 -0.066 0.000 1.457 5 H HN 0.380 nan 8.280 nan 0.000 0.505 6 H N 0.944 120.056 119.070 0.071 0.000 2.754 6 H HA 0.334 4.890 4.556 -0.000 0.000 0.352 6 H C -0.156 175.129 175.328 -0.072 0.000 1.213 6 H CA -1.066 54.982 56.048 0.000 0.000 1.244 6 H CB 1.393 31.228 29.762 0.121 0.000 1.843 6 H HN 0.265 nan 8.280 nan 0.000 0.587 7 V N 2.161 122.118 119.914 0.072 0.000 2.508 7 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 7 V C 0.812 176.944 176.094 0.064 0.000 1.041 7 V CA -0.436 61.879 62.300 0.025 0.000 1.016 7 V CB 0.719 32.567 31.823 0.041 0.000 0.984 7 V HN 0.853 nan 8.190 nan 0.000 0.478 8 S N 2.536 118.257 115.700 0.035 0.000 2.563 8 S HA 0.095 4.565 4.470 -0.000 0.000 0.284 8 S C 1.317 175.937 174.600 0.033 0.000 1.331 8 S CA 0.198 58.418 58.200 0.034 0.000 1.047 8 S CB 0.457 63.664 63.200 0.012 0.000 0.859 8 S HN 0.940 nan 8.310 nan 0.000 0.514 9 D N 2.054 122.473 120.400 0.031 0.000 2.190 9 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 9 D C 2.100 178.415 176.300 0.026 0.000 0.992 9 D CA 1.862 55.879 54.000 0.029 0.000 0.854 9 D CB -0.821 39.993 40.800 0.023 0.000 0.936 9 D HN 0.945 nan 8.370 nan 0.000 0.462 10 A N -0.458 122.371 122.820 0.016 0.000 1.968 10 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 10 A C 2.348 179.939 177.584 0.012 0.000 1.169 10 A CA 0.940 52.983 52.037 0.009 0.000 0.638 10 A CB -0.202 18.794 19.000 -0.007 0.000 0.812 10 A HN 0.497 nan 8.150 nan 0.000 0.446 11 L N -1.107 120.122 121.223 0.011 0.000 2.131 11 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 11 L C 2.349 179.271 176.870 0.085 0.000 1.087 11 L CA 0.460 55.314 54.840 0.023 0.000 0.767 11 L CB -0.365 41.693 42.059 -0.002 0.000 0.917 11 L HN 0.287 nan 8.230 nan 0.000 0.441 12 L N -0.321 120.948 121.223 0.076 0.000 2.083 12 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 12 L C 2.548 179.498 176.870 0.132 0.000 1.083 12 L CA 1.920 56.825 54.840 0.108 0.000 0.752 12 L CB -1.034 41.066 42.059 0.068 0.000 0.899 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 T N -0.944 113.660 114.554 0.083 0.000 2.915 13 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 13 T C 1.880 176.620 174.700 0.066 0.000 1.071 13 T CA 1.070 63.209 62.100 0.066 0.000 1.132 13 T CB -0.184 68.707 68.868 0.038 0.000 0.878 13 T HN 0.414 nan 8.240 nan 0.000 0.479 14 A N 0.292 123.157 122.820 0.075 0.000 1.898 14 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 14 A C 2.033 179.667 177.584 0.083 0.000 1.183 14 A CA 0.881 52.955 52.037 0.061 0.000 0.622 14 A CB -0.890 18.139 19.000 0.047 0.000 0.824 14 A HN 0.540 nan 8.150 nan 0.000 0.444 15 Y N 0.903 121.221 120.300 0.031 0.000 2.128 15 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 15 Y C 2.588 178.509 175.900 0.035 0.000 1.154 15 Y CA 1.496 59.622 58.100 0.042 0.000 1.149 15 Y CB -0.431 38.059 38.460 0.050 0.000 0.976 15 Y HN 0.299 nan 8.280 nan 0.000 0.505 16 A N 0.413 123.308 122.820 0.125 0.000 1.933 16 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 16 A C 2.357 179.919 177.584 -0.036 0.000 1.175 16 A CA 1.810 53.876 52.037 0.049 0.000 0.628 16 A CB -1.427 17.633 19.000 0.101 0.000 0.814 16 A HN 0.619 nan 8.150 nan 0.000 0.444 17 A N -1.915 120.893 122.820 -0.020 0.000 2.014 17 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 17 A C 2.005 179.553 177.584 -0.060 0.000 1.163 17 A CA 1.512 53.532 52.037 -0.027 0.000 0.652 17 A CB -0.899 18.098 19.000 -0.005 0.000 0.808 17 A HN 1.949 nan 8.150 nan 0.000 0.449 18 G N -1.571 107.165 108.800 -0.107 0.000 2.132 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.234 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.234 18 G C 0.846 175.711 174.900 -0.059 0.000 0.989 18 G CA 1.342 46.365 45.100 -0.129 0.000 0.676 18 G HN 1.368 nan 8.290 nan 0.000 0.522 19 T N -1.356 113.182 114.554 -0.027 0.000 3.086 19 T HA 0.531 4.881 4.350 -0.000 0.000 0.250 19 T C 0.953 175.673 174.700 0.034 0.000 1.074 19 T CA 0.133 62.236 62.100 0.004 0.000 0.988 19 T CB 0.046 68.919 68.868 0.007 0.000 0.988 19 T HN 0.347 nan 8.240 nan 0.000 0.530 20 L N 3.758 125.008 121.223 0.047 0.000 2.371 20 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 20 L C 0.674 177.624 176.870 0.133 0.000 1.124 20 L CA -0.127 54.784 54.840 0.117 0.000 0.816 20 L CB 1.261 43.416 42.059 0.161 0.000 1.129 20 L HN 0.420 nan 8.230 nan 0.000 0.448 21 S N 2.145 117.966 115.700 0.203 0.000 2.572 21 S HA 0.050 4.520 4.470 -0.000 0.000 0.279 21 S C 1.099 175.753 174.600 0.090 0.000 1.341 21 S CA -0.007 58.273 58.200 0.133 0.000 1.043 21 S CB 0.447 63.729 63.200 0.138 0.000 0.887 21 S HN 0.771 nan 8.310 nan 0.000 0.516 22 E N 2.582 122.805 120.200 0.038 0.000 2.113 22 E HA -0.319 4.031 4.350 -0.000 0.000 0.210 22 E C 2.169 178.749 176.600 -0.034 0.000 1.040 22 E CA 1.772 58.188 56.400 0.027 0.000 0.847 22 E CB -0.668 29.052 29.700 0.034 0.000 0.755 22 E HN 0.901 nan 8.360 nan 0.000 0.459 23 A N 0.253 122.987 122.820 -0.143 0.000 1.873 23 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 23 A C 1.966 179.403 177.584 -0.245 0.000 1.193 23 A CA 1.898 53.767 52.037 -0.279 0.000 0.629 23 A CB -1.079 17.646 19.000 -0.457 0.000 0.826 23 A HN 0.377 nan 8.150 nan 0.000 0.447 24 F N 0.676 120.629 119.950 0.005 0.000 2.171 24 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 24 F C 2.842 178.675 175.800 0.056 0.000 1.090 24 F CA 1.290 59.302 58.000 0.021 0.000 1.293 24 F CB -0.863 38.156 39.000 0.032 0.000 1.013 24 F HN 0.126 nan 8.300 nan 0.000 0.486 25 S N 0.245 116.094 115.700 0.249 0.000 2.383 25 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 25 S C 2.045 176.757 174.600 0.186 0.000 1.030 25 S CA 0.982 59.354 58.200 0.288 0.000 1.002 25 S CB -0.582 62.758 63.200 0.234 0.000 0.829 25 S HN 0.253 nan 8.310 nan 0.000 0.467 26 L N 1.712 122.965 121.223 0.049 0.000 2.017 26 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 26 L C 2.165 179.022 176.870 -0.023 0.000 1.073 26 L CA 1.688 56.491 54.840 -0.062 0.000 0.745 26 L CB -0.806 41.093 42.059 -0.267 0.000 0.894 26 L HN 0.137 nan 8.230 nan 0.000 0.432 27 V N -1.378 118.542 119.914 0.011 0.000 2.270 27 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 27 V C 2.503 178.634 176.094 0.062 0.000 1.043 27 V CA 1.542 63.865 62.300 0.038 0.000 1.014 27 V CB -0.475 31.389 31.823 0.068 0.000 0.645 27 V HN 0.310 nan 8.190 nan 0.000 0.447 28 V N 0.526 120.483 119.914 0.072 0.000 2.332 28 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 28 V C 2.721 178.761 176.094 -0.089 0.000 1.055 28 V CA 2.179 64.487 62.300 0.013 0.000 1.038 28 V CB -1.241 30.588 31.823 0.010 0.000 0.651 28 V HN 0.561 nan 8.190 nan 0.000 0.450 29 A N -0.262 122.499 122.820 -0.099 0.000 1.877 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 29 A C 2.404 179.965 177.584 -0.038 0.000 1.186 29 A CA 2.515 54.477 52.037 -0.125 0.000 0.620 29 A CB -1.085 17.952 19.000 0.063 0.000 0.822 29 A HN 0.496 nan 8.150 nan 0.000 0.443 30 T N -1.214 113.350 114.554 0.016 0.000 2.759 30 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 30 T C 1.851 176.580 174.700 0.049 0.000 1.042 30 T CA 1.928 64.048 62.100 0.033 0.000 1.140 30 T CB -0.418 68.474 68.868 0.039 0.000 0.864 30 T HN 0.778 nan 8.240 nan 0.000 0.455 31 H N 1.113 120.171 119.070 -0.019 0.000 2.357 31 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 31 H C 2.022 177.344 175.328 -0.010 0.000 1.082 31 H CA 1.080 57.128 56.048 0.000 0.000 1.342 31 H CB -0.501 29.267 29.762 0.010 0.000 1.389 31 H HN 0.171 nan 8.280 nan 0.000 0.511 32 L N 0.350 121.495 121.223 -0.130 0.000 2.187 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 32 L C 2.014 178.798 176.870 -0.143 0.000 1.100 32 L CA 1.807 56.538 54.840 -0.181 0.000 0.765 32 L CB -0.963 40.987 42.059 -0.181 0.000 0.904 32 L HN 0.462 nan 8.230 nan 0.000 0.437 33 S N -1.531 114.112 115.700 -0.094 0.000 2.593 33 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 33 S C 1.619 176.182 174.600 -0.063 0.000 0.966 33 S CA 0.081 58.248 58.200 -0.055 0.000 0.914 33 S CB 0.148 63.339 63.200 -0.015 0.000 0.776 33 S HN 0.368 nan 8.310 nan 0.000 0.523 34 L N 0.160 121.316 121.223 -0.111 0.000 2.749 34 L HA 0.383 4.723 4.340 -0.000 0.000 0.242 34 L C 0.611 177.394 176.870 -0.146 0.000 1.103 34 L CA -0.094 54.690 54.840 -0.094 0.000 0.906 34 L CB 1.065 43.094 42.059 -0.049 0.000 1.228 34 L HN 0.465 nan 8.230 nan 0.000 0.517 35 C N 0.300 119.434 119.300 -0.277 0.000 2.816 35 C HA 0.308 4.768 4.460 -0.000 0.000 0.255 35 C C 1.173 176.058 174.990 -0.176 0.000 1.141 35 C CA -0.880 57.987 59.018 -0.252 0.000 1.554 35 C CB -0.532 26.898 27.740 -0.518 0.000 1.778 35 C HN 0.282 nan 8.230 nan 0.000 0.429 36 D N 1.789 122.127 120.400 -0.103 0.000 2.362 36 D HA -0.175 4.465 4.640 -0.000 0.000 0.215 36 D C 1.800 178.045 176.300 -0.091 0.000 0.978 36 D CA 1.539 55.491 54.000 -0.081 0.000 0.921 36 D CB 0.220 40.989 40.800 -0.052 0.000 0.895 36 D HN 0.879 nan 8.370 nan 0.000 0.494 37 E N 0.139 120.266 120.200 -0.122 0.000 2.008 37 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 37 E C 1.922 178.428 176.600 -0.157 0.000 0.986 37 E CA 1.187 57.485 56.400 -0.171 0.000 0.807 37 E CB -0.632 28.871 29.700 -0.330 0.000 0.766 37 E HN 0.205 nan 8.360 nan 0.000 0.450 38 C N 1.093 120.302 119.300 -0.152 0.000 2.419 38 C HA 0.039 4.499 4.460 -0.000 0.000 0.281 38 C C 2.703 177.653 174.990 -0.066 0.000 1.336 38 C CA 0.840 59.819 59.018 -0.065 0.000 1.770 38 C CB -1.102 26.683 27.740 0.076 0.000 1.929 38 C HN 0.462 nan 8.230 nan 0.000 0.509 39 R N 1.337 121.783 120.500 -0.091 0.000 2.083 39 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 39 R C 2.253 178.530 176.300 -0.039 0.000 1.137 39 R CA 1.962 58.021 56.100 -0.068 0.000 0.951 39 R CB -0.419 29.840 30.300 -0.068 0.000 0.851 39 R HN 0.485 nan 8.270 nan 0.000 0.434 40 A N 0.633 123.426 122.820 -0.044 0.000 1.972 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 40 A C 2.163 179.736 177.584 -0.019 0.000 1.169 40 A CA 1.326 53.345 52.037 -0.029 0.000 0.635 40 A CB -0.345 18.632 19.000 -0.037 0.000 0.810 40 A HN 0.339 nan 8.150 nan 0.000 0.446 41 R N -0.524 119.960 120.500 -0.027 0.000 2.075 41 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 41 R C 2.492 178.802 176.300 0.016 0.000 1.126 41 R CA 1.183 57.277 56.100 -0.010 0.000 0.963 41 R CB -0.453 29.836 30.300 -0.018 0.000 0.858 41 R HN 0.494 nan 8.270 nan 0.000 0.435 42 A N 0.525 123.357 122.820 0.020 0.000 1.908 42 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 42 A C 2.360 179.985 177.584 0.069 0.000 1.181 42 A CA 1.925 54.001 52.037 0.064 0.000 0.627 42 A CB -1.335 17.696 19.000 0.052 0.000 0.818 42 A HN 0.492 nan 8.150 nan 0.000 0.445 43 G N -0.658 108.167 108.800 0.041 0.000 2.440 43 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 43 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 43 G C 1.732 176.650 174.900 0.029 0.000 1.154 43 G CA 1.498 46.619 45.100 0.036 0.000 0.767 43 G HN 0.845 nan 8.290 nan 0.000 0.552 44 A N 0.219 123.051 122.820 0.021 0.000 1.930 44 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 44 A C 2.304 179.903 177.584 0.025 0.000 1.175 44 A CA 1.254 53.301 52.037 0.017 0.000 0.627 44 A CB -0.344 18.662 19.000 0.010 0.000 0.815 44 A HN 0.300 nan 8.150 nan 0.000 0.443 45 L N 0.312 121.557 121.223 0.036 0.000 2.141 45 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 45 L C 1.619 178.515 176.870 0.044 0.000 1.094 45 L CA 1.771 56.637 54.840 0.044 0.000 0.763 45 L CB -0.947 41.150 42.059 0.063 0.000 0.908 45 L HN 0.392 nan 8.230 nan 0.000 0.437 46 D N -0.670 119.760 120.400 0.050 0.000 2.149 46 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 46 D C 2.173 178.489 176.300 0.027 0.000 0.972 46 D CA 1.252 55.277 54.000 0.042 0.000 0.835 46 D CB 0.082 40.912 40.800 0.051 0.000 0.966 46 D HN 0.296 nan 8.370 nan 0.000 0.476 47 A N 0.998 123.832 122.820 0.024 0.000 1.978 47 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 47 A C 2.523 180.115 177.584 0.014 0.000 1.170 47 A CA 1.018 53.065 52.037 0.017 0.000 0.636 47 A CB -0.659 18.349 19.000 0.014 0.000 0.810 47 A HN 0.134 nan 8.150 nan 0.000 0.448 48 V N -0.228 119.696 119.914 0.016 0.000 2.307 48 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 48 V C 2.841 178.941 176.094 0.011 0.000 1.045 48 V CA 1.969 64.277 62.300 0.013 0.000 1.024 48 V CB -1.448 30.384 31.823 0.015 0.000 0.651 48 V HN 0.599 nan 8.190 nan 0.000 0.449 49 G N 0.161 108.968 108.800 0.012 0.000 2.446 49 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 49 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 49 G C 1.647 176.551 174.900 0.006 0.000 1.168 49 G CA 0.956 46.061 45.100 0.007 0.000 0.771 49 G HN 0.598 nan 8.290 nan 0.000 0.551 50 G N 0.197 109.002 108.800 0.008 0.000 2.462 50 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 50 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 50 G C 2.059 176.962 174.900 0.006 0.000 1.121 50 G CA 1.452 46.556 45.100 0.007 0.000 0.758 50 G HN 0.447 nan 8.290 nan 0.000 0.559 51 S N -0.213 115.491 115.700 0.006 0.000 2.388 51 S HA 0.214 4.684 4.470 -0.000 0.000 0.223 51 S C 1.330 175.933 174.600 0.004 0.000 1.034 51 S CA -0.227 57.977 58.200 0.005 0.000 0.963 51 S CB -0.083 63.121 63.200 0.006 0.000 0.827 51 S HN 0.253 nan 8.310 nan 0.000 0.481 55 E N 0.632 120.833 120.200 0.002 0.000 2.437 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.195 55 E C -0.565 176.036 176.600 0.002 0.000 1.029 55 E CA 0.103 56.504 56.400 0.002 0.000 0.948 55 E CB 0.959 30.660 29.700 0.002 0.000 1.082 55 E HN 0.058 nan 8.360 nan 0.000 0.456 56 T N 1.082 115.637 114.554 0.001 0.000 2.837 56 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 56 T C 0.091 174.792 174.700 0.001 0.000 0.984 56 T CA -0.523 61.577 62.100 0.001 0.000 1.049 56 T CB 1.565 70.434 68.868 0.001 0.000 0.947 56 T HN 0.125 nan 8.240 nan 0.000 0.472 57 A N 5.857 128.678 122.820 0.001 0.000 2.491 57 A HA 0.423 4.743 4.320 -0.000 0.000 0.261 57 A C -1.426 176.158 177.584 0.001 0.000 1.101 57 A CA -1.073 50.965 52.037 0.001 0.000 0.772 57 A CB -0.534 18.466 19.000 0.001 0.000 1.043 57 A HN 0.630 nan 8.150 nan 0.000 0.501 58 P HA 0.210 nan 4.420 nan 0.000 0.268 58 P C -0.831 176.469 177.300 0.000 0.000 1.208 58 P CA -0.029 63.072 63.100 0.000 0.000 0.777 58 P CB 0.786 32.486 31.700 0.001 0.000 0.875 59 V N 2.100 122.014 119.914 0.000 0.000 2.409 59 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 59 V C 0.640 176.734 176.094 0.000 0.000 1.017 59 V CA -0.957 61.343 62.300 0.000 0.000 0.841 59 V CB 1.049 32.872 31.823 -0.000 0.000 1.003 59 V HN 0.883 nan 8.190 nan 0.000 0.426 60 A N 5.640 128.460 122.820 0.000 0.000 2.555 60 A HA 0.435 4.755 4.320 -0.000 0.000 0.233 60 A C -0.319 177.265 177.584 -0.000 0.000 1.060 60 A CA 0.361 52.398 52.037 0.000 0.000 0.759 60 A CB 0.019 19.019 19.000 0.000 0.000 0.995 60 A HN 0.700 nan 8.150 nan 0.000 0.506 61 L N 1.258 122.481 121.223 -0.000 0.000 2.387 61 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 61 L C 1.163 178.033 176.870 -0.000 0.000 1.059 61 L CA 0.151 54.991 54.840 -0.000 0.000 0.801 61 L CB 1.417 43.476 42.059 -0.000 0.000 1.223 61 L HN 0.844 nan 8.230 nan 0.000 0.456 62 S N -0.425 115.275 115.700 -0.000 0.000 2.558 62 S HA 0.088 4.558 4.470 -0.000 0.000 0.288 62 S C -0.028 174.572 174.600 -0.000 0.000 1.318 62 S CA -0.624 57.576 58.200 -0.000 0.000 1.056 62 S CB -0.109 63.091 63.200 -0.000 0.000 0.853 62 S HN 0.527 nan 8.310 nan 0.000 0.505 63 E N 1.163 121.362 120.200 -0.000 0.000 2.452 63 E HA 0.359 4.709 4.350 -0.000 0.000 0.261 63 E C 1.302 177.902 176.600 -0.000 0.000 0.987 63 E CA 0.671 57.071 56.400 -0.000 0.000 0.926 63 E CB 0.078 29.778 29.700 -0.000 0.000 0.934 63 E HN 1.062 nan 8.360 nan 0.000 0.452 64 G N 2.208 111.008 108.800 -0.000 0.000 2.194 64 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 64 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 64 G C 1.202 176.102 174.900 -0.000 0.000 0.987 64 G CA 0.325 45.425 45.100 -0.000 0.000 0.635 64 G HN 0.494 nan 8.290 nan 0.000 0.520 65 S N 0.073 115.773 115.700 -0.000 0.000 2.359 65 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 65 S C 2.272 176.872 174.600 -0.000 0.000 1.039 65 S CA 1.845 60.045 58.200 -0.000 0.000 1.042 65 S CB -0.296 62.904 63.200 -0.000 0.000 0.915 65 S HN 0.931 nan 8.310 nan 0.000 0.439 66 L N 2.030 123.253 121.223 -0.000 0.000 2.012 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 66 L C 2.344 179.215 176.870 0.000 0.000 1.073 66 L CA 2.116 56.956 54.840 0.000 0.000 0.748 66 L CB -1.219 40.840 42.059 0.000 0.000 0.891 66 L HN 0.237 nan 8.230 nan 0.000 0.431 67 A N -1.333 121.487 122.820 0.000 0.000 1.877 67 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 67 A C 2.503 180.087 177.584 -0.000 0.000 1.186 67 A CA 2.024 54.061 52.037 -0.000 0.000 0.620 67 A CB -1.300 17.700 19.000 -0.000 0.000 0.822 67 A HN 0.601 nan 8.150 nan 0.000 0.443 68 S N -0.632 115.068 115.700 -0.000 0.000 2.377 68 S HA -0.116 4.353 4.470 -0.000 0.000 0.224 68 S C 1.223 175.823 174.600 -0.000 0.000 1.042 68 S CA 1.447 59.646 58.200 -0.000 0.000 1.086 68 S CB -0.886 62.313 63.200 -0.001 0.000 0.995 68 S HN 0.333 nan 8.310 nan 0.000 0.428 72 Q N 0.994 120.794 119.800 -0.001 0.000 2.296 72 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 72 Q C -0.591 175.409 176.000 -0.001 0.000 0.900 72 Q CA 0.288 56.090 55.803 -0.001 0.000 0.993 72 Q CB 0.235 28.973 28.738 -0.001 0.000 1.132 72 Q HN 0.587 nan 8.270 nan 0.000 0.439 73 L N 2.523 123.746 121.223 -0.000 0.000 2.272 73 L HA 0.271 4.611 4.340 -0.000 0.000 0.289 73 L C 0.270 177.141 176.870 0.000 0.000 1.032 73 L CA -0.899 53.941 54.840 0.000 0.000 0.810 73 L CB 0.835 42.894 42.059 0.000 0.000 1.205 73 L HN 0.374 nan 8.230 nan 0.000 0.422 87 D N 0.566 120.993 120.400 0.045 0.000 2.662 87 D HA 0.074 4.714 4.640 -0.000 0.000 0.237 87 D C -1.355 174.975 176.300 0.049 0.000 1.154 87 D CA -0.229 53.803 54.000 0.054 0.000 0.861 87 D CB 0.787 41.628 40.800 0.069 0.000 1.146 87 D HN 0.114 nan 8.370 nan 0.000 0.518 88 P HA -0.122 nan 4.420 nan 0.000 0.218 88 P C 0.966 178.290 177.300 0.039 0.000 1.148 88 P CA 1.123 64.245 63.100 0.037 0.000 0.822 88 P CB 0.089 31.809 31.700 0.032 0.000 0.784 89 R N -1.329 119.200 120.500 0.048 0.000 2.334 89 R HA 0.487 4.827 4.340 -0.000 0.000 0.216 89 R C 0.205 176.540 176.300 0.060 0.000 0.905 89 R CA 0.044 56.173 56.100 0.049 0.000 1.064 89 R CB 0.233 30.559 30.300 0.044 0.000 1.046 89 R HN -0.050 nan 8.270 nan 0.000 0.508 90 A N 2.307 125.166 122.820 0.064 0.000 2.363 90 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 90 A C -2.717 174.903 177.584 0.061 0.000 1.237 90 A CA -1.796 50.283 52.037 0.070 0.000 0.773 90 A CB 1.442 20.492 19.000 0.083 0.000 1.153 90 A HN 0.043 nan 8.150 nan 0.000 0.473 91 P HA 0.468 nan 4.420 nan 0.000 0.297 91 P C 1.115 178.450 177.300 0.058 0.000 1.307 91 P CA 0.029 63.159 63.100 0.049 0.000 0.773 91 P CB 0.920 32.645 31.700 0.042 0.000 1.265 92 A N 0.244 123.095 122.820 0.051 0.000 2.070 92 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 92 A C -0.980 176.658 177.584 0.089 0.000 1.159 92 A CA 1.966 54.039 52.037 0.060 0.000 0.656 92 A CB -2.112 16.918 19.000 0.049 0.000 0.800 92 A HN 0.525 nan 8.150 nan 0.000 0.453 93 P HA 0.198 nan 4.420 nan 0.000 0.300 93 P C 0.739 178.151 177.300 0.186 0.000 1.349 93 P CA -0.120 63.074 63.100 0.156 0.000 1.054 93 P CB 0.596 32.370 31.700 0.123 0.000 1.548 94 L N -0.834 120.466 121.223 0.129 0.000 2.556 94 L HA 0.476 4.816 4.340 -0.000 0.000 0.226 94 L C 1.896 178.870 176.870 0.173 0.000 1.089 94 L CA 0.809 55.720 54.840 0.118 0.000 0.864 94 L CB -0.809 41.283 42.059 0.055 0.000 1.067 94 L HN -0.147 nan 8.230 nan 0.000 0.477 95 A N -0.741 122.164 122.820 0.141 0.000 2.066 95 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 95 A C 1.669 179.308 177.584 0.092 0.000 1.157 95 A CA 1.471 53.568 52.037 0.101 0.000 0.670 95 A CB -0.434 18.608 19.000 0.071 0.000 0.804 95 A HN 0.501 nan 8.150 nan 0.000 0.453 96 D N -1.316 119.161 120.400 0.129 0.000 2.249 96 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 96 D C 0.669 176.899 176.300 -0.118 0.000 0.962 96 D CA 0.965 54.954 54.000 -0.018 0.000 0.860 96 D CB -0.258 40.481 40.800 -0.101 0.000 0.955 96 D HN 0.621 nan 8.370 nan 0.000 0.505 97 Y N 0.042 120.335 120.300 -0.012 0.000 2.466 97 Y HA 0.141 4.691 4.550 -0.000 0.000 0.272 97 Y C 1.800 177.672 175.900 -0.046 0.000 1.169 97 Y CA -0.122 57.962 58.100 -0.028 0.000 1.285 97 Y CB 0.398 38.843 38.460 -0.026 0.000 1.078 97 Y HN -0.195 nan 8.280 nan 0.000 0.523 98 V N -2.219 117.748 119.914 0.088 0.000 3.264 98 V HA 0.596 4.716 4.120 -0.000 0.000 0.217 98 V C 1.522 177.614 176.094 -0.004 0.000 1.236 98 V CA 0.999 63.312 62.300 0.023 0.000 1.287 98 V CB 0.383 32.230 31.823 0.040 0.000 1.241 98 V HN 0.329 nan 8.190 nan 0.000 0.518 99 G N -0.234 108.574 108.800 0.013 0.000 1.676 99 G HA2 0.107 4.067 3.960 -0.000 0.000 0.199 99 G HA3 0.107 4.067 3.960 -0.000 0.000 0.199 99 G C 0.845 175.756 174.900 0.018 0.000 1.990 99 G CA 0.942 46.044 45.100 0.003 0.000 1.393 99 G HN 0.682 nan 8.290 nan 0.000 0.449 100 R N -0.906 119.609 120.500 0.024 0.000 2.551 100 R HA 0.831 5.171 4.340 -0.000 0.000 0.202 100 R C 1.256 177.590 176.300 0.056 0.000 0.861 100 R CA 2.281 58.402 56.100 0.036 0.000 1.018 100 R CB -0.085 30.232 30.300 0.029 0.000 1.435 100 R HN 2.045 nan 8.270 nan 0.000 0.659 101 R N 1.572 122.110 120.500 0.064 0.000 2.539 101 R HA 0.606 4.946 4.340 -0.000 0.000 0.295 101 R C 0.922 177.306 176.300 0.139 0.000 1.138 101 R CA -0.053 56.110 56.100 0.105 0.000 0.936 101 R CB -0.596 29.765 30.300 0.101 0.000 1.182 101 R HN 0.433 nan 8.270 nan 0.000 0.459 102 L N 0.227 121.569 121.223 0.199 0.000 2.349 102 L HA -0.035 4.305 4.340 -0.000 0.000 0.220 102 L C 2.665 179.844 176.870 0.515 0.000 1.130 102 L CA 1.794 56.803 54.840 0.281 0.000 0.791 102 L CB -0.830 41.463 42.059 0.390 0.000 0.918 102 L HN 0.783 nan 8.230 nan 0.000 0.444 103 E N 1.357 121.832 120.200 0.459 0.000 2.204 103 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 103 E C 1.748 178.568 176.600 0.365 0.000 0.990 103 E CA 1.668 58.334 56.400 0.442 0.000 0.821 103 E CB -1.135 28.737 29.700 0.287 0.000 0.750 103 E HN 0.780 nan 8.360 nan 0.000 0.477 104 D N -1.062 119.461 120.400 0.205 0.000 2.369 104 D HA 0.532 5.172 4.640 -0.000 0.000 0.211 104 D C 1.159 177.423 176.300 -0.060 0.000 1.077 104 D CA 0.514 54.567 54.000 0.088 0.000 0.842 104 D CB -0.709 40.122 40.800 0.050 0.000 0.947 104 D HN 0.807 nan 8.370 nan 0.000 0.509 105 V N -0.055 119.707 119.914 -0.253 0.000 3.843 105 V HA 0.439 4.559 4.120 -0.000 0.000 0.289 105 V C 1.129 176.923 176.094 -0.498 0.000 1.065 105 V CA -0.165 61.871 62.300 -0.439 0.000 1.079 105 V CB 0.060 31.503 31.823 -0.633 0.000 1.192 105 V HN 0.275 nan 8.190 nan 0.000 0.464 106 R N 1.502 121.769 120.500 -0.388 0.000 3.247 106 R HA 0.214 4.553 4.340 -0.000 0.000 0.212 106 R C -0.881 175.293 176.300 -0.211 0.000 1.604 106 R CA 0.148 56.112 56.100 -0.227 0.000 1.279 106 R CB -0.272 29.946 30.300 -0.137 0.000 1.277 106 R HN 0.749 nan 8.270 nan 0.000 0.669 107 W N 0.830 122.106 121.300 -0.041 0.000 2.150 107 W HA 0.327 4.987 4.660 -0.000 0.000 0.341 107 W C 1.186 177.677 176.519 -0.046 0.000 1.276 107 W CA -0.301 57.013 57.345 -0.052 0.000 1.238 107 W CB 0.438 29.827 29.460 -0.119 0.000 1.128 107 W HN 0.364 nan 8.180 nan 0.000 0.581 114 V N 2.321 122.239 119.914 0.006 0.000 2.843 114 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 114 V C 0.357 176.444 176.094 -0.012 0.000 1.065 114 V CA 0.226 62.537 62.300 0.018 0.000 1.116 114 V CB 0.978 32.806 31.823 0.010 0.000 0.968 114 V HN 0.430 nan 8.190 nan 0.000 0.487 115 R N 3.083 123.572 120.500 -0.020 0.000 2.771 115 R HA 0.671 5.011 4.340 -0.000 0.000 0.274 115 R C -1.118 175.265 176.300 0.139 0.000 0.987 115 R CA -0.862 55.211 56.100 -0.045 0.000 0.908 115 R CB 2.304 32.370 30.300 -0.389 0.000 1.213 115 R HN 0.858 nan 8.270 nan 0.000 0.468 116 Q N 0.780 120.789 119.800 0.348 0.000 2.379 116 Q HA 0.769 5.109 4.340 -0.000 0.000 0.278 116 Q C -1.968 174.309 176.000 0.462 0.000 1.068 116 Q CA -1.047 55.032 55.803 0.461 0.000 0.816 116 Q CB 2.627 31.491 28.738 0.211 0.000 1.387 116 Q HN 0.674 nan 8.270 nan 0.000 0.413 117 A N 4.190 127.173 122.820 0.271 0.000 2.375 117 A HA 0.507 4.827 4.320 -0.000 0.000 0.291 117 A C -0.728 176.825 177.584 -0.053 0.000 1.160 117 A CA -0.734 51.259 52.037 -0.074 0.000 0.747 117 A CB 0.712 19.343 19.000 -0.615 0.000 1.170 117 A HN 0.821 nan 8.150 nan 0.000 0.458 118 I N 2.724 123.278 120.570 -0.027 0.000 2.588 118 I HA 0.094 4.264 4.170 -0.000 0.000 0.283 118 I C -0.282 175.815 176.117 -0.034 0.000 1.119 118 I CA 0.215 61.502 61.300 -0.022 0.000 1.419 118 I CB 0.884 38.877 38.000 -0.013 0.000 1.394 118 I HN 0.517 nan 8.210 nan 0.000 0.562 119 L N 8.218 129.429 121.223 -0.021 0.000 2.322 119 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 119 L C -2.104 174.801 176.870 0.059 0.000 1.036 119 L CA -1.856 53.000 54.840 0.026 0.000 0.807 119 L CB 1.192 43.250 42.059 -0.002 0.000 1.226 119 L HN 0.392 nan 8.230 nan 0.000 0.433 120 P HA 0.171 nan 4.420 nan 0.000 0.281 120 P C -0.883 176.519 177.300 0.170 0.000 1.286 120 P CA -0.058 63.099 63.100 0.095 0.000 0.772 120 P CB 0.845 32.575 31.700 0.050 0.000 0.862 121 T N -0.033 114.578 114.554 0.095 0.000 2.868 121 T HA 0.653 5.003 4.350 -0.000 0.000 0.306 121 T C 0.326 175.051 174.700 0.041 0.000 1.224 121 T CA -0.748 61.414 62.100 0.103 0.000 1.012 121 T CB 1.541 70.434 68.868 0.042 0.000 1.221 121 T HN 0.322 nan 8.240 nan 0.000 0.499 122 G N -0.368 108.456 108.800 0.041 0.000 2.582 122 G HA2 0.642 4.602 3.960 -0.000 0.000 0.232 122 G HA3 0.642 4.602 3.960 -0.000 0.000 0.232 122 G C 0.828 175.730 174.900 0.003 0.000 1.458 122 G CA -0.043 45.068 45.100 0.019 0.000 1.062 122 G HN 1.894 nan 8.290 nan 0.000 0.566 123 G N -2.698 106.105 108.800 0.005 0.000 2.740 123 G HA2 0.229 4.189 3.960 -0.000 0.000 0.250 123 G HA3 0.229 4.189 3.960 -0.000 0.000 0.250 123 G C 0.773 175.666 174.900 -0.011 0.000 1.358 123 G CA 1.106 46.207 45.100 0.001 0.000 0.897 123 G HN 1.507 nan 8.290 nan 0.000 0.567 124 E N -1.097 119.096 120.200 -0.012 0.000 2.307 124 E HA 0.680 5.030 4.350 -0.000 0.000 0.195 124 E C 1.682 178.251 176.600 -0.052 0.000 0.975 124 E CA 1.532 57.922 56.400 -0.016 0.000 0.878 124 E CB -0.045 29.660 29.700 0.009 0.000 0.845 124 E HN 2.344 nan 8.360 nan 0.000 0.488 125 A N 1.042 123.798 122.820 -0.106 0.000 2.450 125 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 125 A C 0.560 178.011 177.584 -0.222 0.000 1.096 125 A CA -0.089 51.810 52.037 -0.230 0.000 0.778 125 A CB -0.638 18.021 19.000 -0.568 0.000 1.031 125 A HN 0.908 nan 8.150 nan 0.000 0.494 126 I N 0.341 120.803 120.570 -0.180 0.000 2.392 126 I HA 0.768 4.938 4.170 -0.000 0.000 0.295 126 I C 0.174 176.192 176.117 -0.164 0.000 0.985 126 I CA -0.667 60.552 61.300 -0.135 0.000 1.221 126 I CB 1.770 39.724 38.000 -0.076 0.000 1.366 126 I HN 0.583 nan 8.210 nan 0.000 0.467 127 A N 6.750 129.482 122.820 -0.148 0.000 2.294 127 A HA 0.952 5.272 4.320 -0.000 0.000 0.330 127 A C -0.304 177.231 177.584 -0.082 0.000 1.133 127 A CA -0.784 51.167 52.037 -0.144 0.000 0.836 127 A CB 1.106 19.992 19.000 -0.191 0.000 1.190 127 A HN 1.000 nan 8.150 nan 0.000 0.492 128 R N 0.507 120.976 120.500 -0.052 0.000 2.664 128 R HA 0.512 4.852 4.340 -0.000 0.000 0.266 128 R C -2.456 173.872 176.300 0.046 0.000 1.046 128 R CA -0.797 55.301 56.100 -0.004 0.000 0.885 128 R CB 0.499 30.809 30.300 0.018 0.000 1.254 128 R HN 0.433 nan 8.270 nan 0.000 0.465 129 L N 2.695 123.982 121.223 0.105 0.000 2.264 129 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 129 L C -0.341 176.796 176.870 0.445 0.000 1.044 129 L CA -0.493 54.494 54.840 0.246 0.000 0.807 129 L CB 1.352 43.559 42.059 0.247 0.000 1.192 129 L HN 0.378 nan 8.230 nan 0.000 0.425 130 L N 3.367 124.766 121.223 0.293 0.000 2.295 130 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 130 L C -0.811 176.165 176.870 0.177 0.000 1.035 130 L CA -0.261 54.711 54.840 0.220 0.000 0.806 130 L CB 1.427 43.522 42.059 0.061 0.000 1.214 130 L HN 0.647 nan 8.230 nan 0.000 0.426 131 W N 6.877 128.081 121.300 -0.159 0.000 2.299 131 W HA 0.473 5.133 4.660 -0.000 0.000 0.319 131 W C -1.350 175.037 176.519 -0.220 0.000 1.008 131 W CA -0.835 56.317 57.345 -0.321 0.000 1.384 131 W CB 1.038 29.996 29.460 -0.838 0.000 1.220 131 W HN 0.328 nan 8.180 nan 0.000 0.402 132 I N 8.909 129.402 120.570 -0.128 0.000 2.312 132 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 132 I C -1.868 174.198 176.117 -0.084 0.000 1.008 132 I CA -2.078 59.184 61.300 -0.063 0.000 1.226 132 I CB 1.195 39.142 38.000 -0.089 0.000 1.371 132 I HN 0.064 nan 8.210 nan 0.000 0.468 133 P HA 0.036 nan 4.420 nan 0.000 0.269 133 P C 0.240 177.537 177.300 -0.005 0.000 1.215 133 P CA -0.221 62.906 63.100 0.045 0.000 0.780 133 P CB 0.551 32.298 31.700 0.078 0.000 0.898 134 G N 1.013 109.809 108.800 -0.007 0.000 2.299 134 G HA2 0.335 4.295 3.960 -0.000 0.000 0.256 134 G HA3 0.335 4.295 3.960 -0.000 0.000 0.256 134 G C 1.030 175.933 174.900 0.005 0.000 1.259 134 G CA 0.403 45.499 45.100 -0.008 0.000 0.943 134 G HN 0.847 nan 8.290 nan 0.000 0.479 135 G N 1.245 110.050 108.800 0.008 0.000 2.213 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 135 G C 0.514 175.419 174.900 0.009 0.000 0.991 135 G CA 0.590 45.697 45.100 0.011 0.000 0.629 135 G HN 0.990 nan 8.290 nan 0.000 0.517 136 Q N 1.154 120.957 119.800 0.005 0.000 2.243 136 Q HA 0.774 5.114 4.340 -0.000 0.000 0.252 136 Q C 0.192 176.188 176.000 -0.007 0.000 0.909 136 Q CA 0.606 56.410 55.803 0.001 0.000 0.922 136 Q CB 1.279 30.020 28.738 0.004 0.000 1.215 136 Q HN 1.094 nan 8.270 nan 0.000 0.427 137 A N 3.071 125.886 122.820 -0.010 0.000 2.330 137 A HA 0.823 5.143 4.320 -0.000 0.000 0.329 137 A C -0.938 176.626 177.584 -0.034 0.000 1.135 137 A CA -0.607 51.418 52.037 -0.021 0.000 0.817 137 A CB 1.160 20.155 19.000 -0.007 0.000 1.269 137 A HN 0.597 nan 8.150 nan 0.000 0.469 147 E N 1.712 121.960 120.200 0.081 0.000 2.291 147 E HA 0.784 5.134 4.350 -0.000 0.000 0.276 147 E C -1.623 175.031 176.600 0.089 0.000 0.896 147 E CA -0.233 56.245 56.400 0.130 0.000 0.774 147 E CB 1.738 31.467 29.700 0.048 0.000 1.227 147 E HN 1.512 nan 8.360 nan 0.000 0.413 148 L N 1.744 123.067 121.223 0.167 0.000 2.329 148 L HA 0.843 5.183 4.340 -0.000 0.000 0.279 148 L C -0.250 176.639 176.870 0.032 0.000 1.014 148 L CA -0.932 53.962 54.840 0.090 0.000 0.814 148 L CB 2.370 44.539 42.059 0.183 0.000 1.257 148 L HN 0.675 nan 8.230 nan 0.000 0.424 149 T N 3.550 118.088 114.554 -0.027 0.000 2.916 149 T HA 0.567 4.917 4.350 -0.000 0.000 0.298 149 T C -1.151 173.540 174.700 -0.015 0.000 1.031 149 T CA -0.442 61.642 62.100 -0.027 0.000 0.993 149 T CB 2.279 71.110 68.868 -0.062 0.000 1.045 149 T HN 0.271 nan 8.240 nan 0.000 0.454 150 L N 3.845 125.086 121.223 0.029 0.000 2.376 150 L HA 0.683 5.023 4.340 -0.000 0.000 0.275 150 L C -0.948 175.976 176.870 0.089 0.000 0.987 150 L CA -0.664 54.204 54.840 0.047 0.000 0.828 150 L CB 1.512 43.605 42.059 0.057 0.000 1.249 150 L HN 0.484 nan 8.230 nan 0.000 0.409 151 V N 6.758 126.735 119.914 0.104 0.000 2.555 151 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 151 V C 1.100 177.239 176.094 0.075 0.000 1.044 151 V CA -0.006 62.362 62.300 0.113 0.000 1.026 151 V CB 1.094 32.973 31.823 0.092 0.000 0.981 151 V HN 0.830 nan 8.190 nan 0.000 0.480 152 L N 3.070 124.326 121.223 0.054 0.000 2.609 152 L HA 0.381 4.721 4.340 -0.000 0.000 0.230 152 L C 0.677 177.554 176.870 0.012 0.000 1.087 152 L CA 0.455 55.320 54.840 0.042 0.000 0.874 152 L CB 0.297 42.387 42.059 0.051 0.000 1.114 152 L HN 0.729 nan 8.230 nan 0.000 0.488 153 Q N -0.733 119.057 119.800 -0.018 0.000 2.438 153 Q HA 0.457 4.797 4.340 -0.000 0.000 0.272 153 Q C -0.178 175.785 176.000 -0.063 0.000 0.994 153 Q CA 0.185 55.957 55.803 -0.052 0.000 0.887 153 Q CB 2.232 30.907 28.738 -0.105 0.000 1.432 153 Q HN 0.131 nan 8.270 nan 0.000 0.392 154 G N 1.485 110.255 108.800 -0.050 0.000 2.528 154 G HA2 0.159 4.119 3.960 -0.000 0.000 0.262 154 G HA3 0.159 4.119 3.960 -0.000 0.000 0.262 154 G C -0.653 174.244 174.900 -0.005 0.000 1.200 154 G CA -0.128 44.949 45.100 -0.038 0.000 0.951 154 G HN 1.645 nan 8.290 nan 0.000 0.566 155 A N -1.565 121.268 122.820 0.022 0.000 2.590 155 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 155 A C -0.787 176.863 177.584 0.109 0.000 1.046 155 A CA 0.466 52.517 52.037 0.024 0.000 0.684 155 A CB 0.683 19.666 19.000 -0.028 0.000 1.279 155 A HN 2.399 nan 8.150 nan 0.000 0.415 156 F N -1.041 118.953 119.950 0.073 0.000 2.593 156 F HA 0.981 5.508 4.527 -0.000 0.000 0.320 156 F C -0.093 175.795 175.800 0.147 0.000 1.060 156 F CA -0.496 57.548 58.000 0.074 0.000 0.940 156 F CB 1.104 40.126 39.000 0.036 0.000 1.268 156 F HN 1.062 nan 8.300 nan 0.000 0.475 157 R N 0.038 120.749 120.500 0.352 0.000 2.514 157 R HA 0.770 5.110 4.340 -0.000 0.000 0.301 157 R C -1.145 175.346 176.300 0.318 0.000 0.962 157 R CA -0.105 56.129 56.100 0.223 0.000 0.882 157 R CB 0.112 30.467 30.300 0.092 0.000 1.143 157 R HN 1.388 nan 8.270 nan 0.000 0.452 158 D N -0.304 120.260 120.400 0.273 0.000 2.533 158 D HA 0.566 5.206 4.640 -0.000 0.000 0.247 158 D C 1.275 177.647 176.300 0.120 0.000 1.056 158 D CA 0.453 54.600 54.000 0.244 0.000 1.054 158 D CB 0.733 41.752 40.800 0.366 0.000 1.400 158 D HN 1.047 nan 8.370 nan 0.000 0.533 159 E N -1.730 118.526 120.200 0.094 0.000 2.276 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.226 159 E C 1.948 178.565 176.600 0.028 0.000 1.090 159 E CA 4.633 61.064 56.400 0.052 0.000 0.930 159 E CB -1.835 27.894 29.700 0.048 0.000 0.791 159 E HN 1.344 nan 8.360 nan 0.000 0.467 160 T N -0.058 114.506 114.554 0.016 0.000 3.556 160 T HA 0.314 4.664 4.350 -0.000 0.000 0.204 160 T C 0.836 175.500 174.700 -0.061 0.000 0.896 160 T CA 0.408 62.499 62.100 -0.016 0.000 1.380 160 T CB 0.094 68.955 68.868 -0.012 0.000 1.584 160 T HN 0.360 nan 8.240 nan 0.000 0.411 161 D N 1.528 121.858 120.400 -0.117 0.000 2.378 161 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 161 D C 0.294 176.273 176.300 -0.535 0.000 1.180 161 D CA -0.044 53.779 54.000 -0.295 0.000 0.895 161 D CB 1.051 41.663 40.800 -0.313 0.000 1.192 161 D HN 0.664 nan 8.370 nan 0.000 0.438 162 R N -0.153 119.995 120.500 -0.586 0.000 2.720 162 R HA 0.530 4.870 4.340 -0.000 0.000 0.272 162 R C -1.370 174.370 176.300 -0.933 0.000 0.991 162 R CA -0.653 55.121 56.100 -0.544 0.000 1.010 162 R CB 0.735 30.891 30.300 -0.240 0.000 1.141 162 R HN 0.250 nan 8.270 nan 0.000 0.494 163 F N 1.378 121.014 119.950 -0.523 0.000 2.496 163 F HA 0.469 4.996 4.527 -0.000 0.000 0.341 163 F C 0.651 176.221 175.800 -0.383 0.000 1.134 163 F CA -0.548 57.100 58.000 -0.587 0.000 0.968 163 F CB 2.174 40.504 39.000 -1.117 0.000 1.205 163 F HN 0.760 nan 8.300 nan 0.000 0.436 164 G N 0.920 109.694 108.800 -0.043 0.000 2.613 164 G HA2 0.607 4.567 3.960 -0.000 0.000 0.303 164 G HA3 0.607 4.567 3.960 -0.000 0.000 0.303 164 G C -0.595 174.315 174.900 0.017 0.000 1.312 164 G CA -0.947 44.140 45.100 -0.021 0.000 1.036 164 G HN 0.854 nan 8.290 nan 0.000 0.513 165 A N -1.295 121.536 122.820 0.017 0.000 2.583 165 A HA 0.447 4.767 4.320 -0.000 0.000 0.249 165 A C 1.705 179.324 177.584 0.059 0.000 1.035 165 A CA 1.622 53.679 52.037 0.033 0.000 0.777 165 A CB -0.832 18.180 19.000 0.020 0.000 0.942 165 A HN 2.627 nan 8.150 nan 0.000 0.516 166 G N 0.895 109.747 108.800 0.087 0.000 2.253 166 G HA2 0.055 4.015 3.960 -0.000 0.000 0.251 166 G HA3 0.055 4.015 3.960 -0.000 0.000 0.251 166 G C 0.377 175.410 174.900 0.222 0.000 0.998 166 G CA 0.985 46.172 45.100 0.144 0.000 0.621 166 G HN 1.751 nan 8.290 nan 0.000 0.524 167 D N -0.142 120.342 120.400 0.140 0.000 2.339 167 D HA 0.729 5.369 4.640 -0.000 0.000 0.245 167 D C 0.175 176.499 176.300 0.039 0.000 1.115 167 D CA 0.589 54.668 54.000 0.131 0.000 0.917 167 D CB 1.467 42.391 40.800 0.206 0.000 1.192 167 D HN 1.056 nan 8.370 nan 0.000 0.428 168 I N -0.120 120.415 120.570 -0.059 0.000 2.545 168 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 168 I C -0.495 175.528 176.117 -0.158 0.000 1.040 168 I CA -0.611 60.594 61.300 -0.158 0.000 1.068 168 I CB 1.999 39.812 38.000 -0.311 0.000 1.251 168 I HN 0.605 nan 8.210 nan 0.000 0.424 169 E N 7.335 127.351 120.200 -0.307 0.000 2.191 169 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 169 E C -1.271 175.238 176.600 -0.152 0.000 0.948 169 E CA -0.692 55.494 56.400 -0.356 0.000 0.802 169 E CB 1.611 30.832 29.700 -0.798 0.000 1.137 169 E HN 0.597 nan 8.360 nan 0.000 0.397 170 I N 3.812 124.338 120.570 -0.074 0.000 2.621 170 I HA 0.301 4.471 4.170 -0.000 0.000 0.276 170 I C -0.199 175.900 176.117 -0.030 0.000 1.118 170 I CA -0.623 60.649 61.300 -0.047 0.000 1.159 170 I CB 1.090 39.069 38.000 -0.034 0.000 1.357 170 I HN 0.456 nan 8.210 nan 0.000 0.513 171 A N 3.905 126.704 122.820 -0.035 0.000 2.409 171 A HA 0.381 4.701 4.320 -0.000 0.000 0.267 171 A C -0.293 177.283 177.584 -0.014 0.000 1.127 171 A CA -0.024 52.002 52.037 -0.017 0.000 0.795 171 A CB 0.404 19.390 19.000 -0.024 0.000 1.061 171 A HN 0.736 nan 8.150 nan 0.000 0.502 172 D N 1.193 121.588 120.400 -0.009 0.000 2.553 172 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 172 D C 1.266 177.565 176.300 -0.001 0.000 1.062 172 D CA 0.302 54.297 54.000 -0.010 0.000 1.085 172 D CB 0.755 41.545 40.800 -0.017 0.000 1.350 172 D HN 0.411 nan 8.370 nan 0.000 0.575 173 Q N -0.656 119.144 119.800 -0.001 0.000 2.248 173 Q HA -0.090 4.250 4.340 -0.000 0.000 0.208 173 Q C 1.969 177.971 176.000 0.004 0.000 0.984 173 Q CA 2.706 58.511 55.803 0.003 0.000 0.875 173 Q CB -1.676 27.064 28.738 0.003 0.000 0.910 173 Q HN 0.758 nan 8.270 nan 0.000 0.433 174 E N -0.575 119.626 120.200 0.003 0.000 2.478 174 E HA 0.396 4.746 4.350 -0.000 0.000 0.198 174 E C 1.087 177.693 176.600 0.008 0.000 1.046 174 E CA 0.765 57.169 56.400 0.005 0.000 0.870 174 E CB -0.246 29.457 29.700 0.005 0.000 0.818 174 E HN 0.703 nan 8.360 nan 0.000 0.527 179 P HA 0.317 nan 4.420 nan 0.000 0.255 179 P C -0.588 176.725 177.300 0.020 0.000 1.151 179 P CA 0.366 63.505 63.100 0.064 0.000 0.767 179 P CB 0.444 32.097 31.700 -0.078 0.000 0.736 180 V N 3.435 123.404 119.914 0.092 0.000 2.513 180 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 180 V C 0.702 176.860 176.094 0.106 0.000 1.035 180 V CA -0.961 61.378 62.300 0.065 0.000 0.889 180 V CB 1.687 33.539 31.823 0.048 0.000 0.988 180 V HN 0.776 nan 8.190 nan 0.000 0.440 181 A N 3.318 126.177 122.820 0.065 0.000 2.454 181 A HA 0.583 4.903 4.320 -0.000 0.000 0.260 181 A C 0.616 178.230 177.584 0.049 0.000 1.106 181 A CA 0.307 52.388 52.037 0.073 0.000 0.780 181 A CB -0.136 18.874 19.000 0.017 0.000 1.044 181 A HN 1.201 nan 8.150 nan 0.000 0.498 182 E N 1.094 121.327 120.200 0.054 0.000 2.418 182 E HA 0.468 4.818 4.350 -0.000 0.000 0.261 182 E C 0.725 177.331 176.600 0.009 0.000 1.070 182 E CA 0.312 56.728 56.400 0.026 0.000 0.931 182 E CB -0.001 29.709 29.700 0.018 0.000 0.954 182 E HN 1.499 nan 8.360 nan 0.000 0.439 183 R N -0.690 119.813 120.500 0.005 0.000 2.652 183 R HA 0.727 5.067 4.340 -0.000 0.000 0.271 183 R C 1.734 178.031 176.300 -0.005 0.000 1.129 183 R CA 0.984 57.084 56.100 0.000 0.000 1.200 183 R CB -0.011 30.291 30.300 0.003 0.000 1.146 183 R HN 2.278 nan 8.270 nan 0.000 0.581 184 G N -1.441 107.356 108.800 -0.005 0.000 3.047 184 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.203 184 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.203 184 G C -0.085 174.807 174.900 -0.012 0.000 1.444 184 G CA 0.188 45.284 45.100 -0.007 0.000 1.020 184 G HN 0.979 nan 8.290 nan 0.000 0.563 185 L N 1.043 122.250 121.223 -0.027 0.000 2.526 185 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 185 L C -1.374 175.437 176.870 -0.100 0.000 0.943 185 L CA -1.011 53.799 54.840 -0.050 0.000 0.859 185 L CB 2.292 44.322 42.059 -0.048 0.000 1.313 185 L HN 0.246 nan 8.230 nan 0.000 0.406 186 D N 1.477 121.785 120.400 -0.153 0.000 2.581 186 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 186 D C 0.111 176.175 176.300 -0.392 0.000 1.145 186 D CA 0.627 54.442 54.000 -0.307 0.000 0.866 186 D CB 0.513 41.014 40.800 -0.499 0.000 1.151 186 D HN 0.347 nan 8.370 nan 0.000 0.500 187 C N 6.285 125.417 119.300 -0.281 0.000 2.492 187 C HA 0.293 4.753 4.460 -0.000 0.000 0.362 187 C C 0.014 174.843 174.990 -0.268 0.000 1.207 187 C CA -0.796 58.113 59.018 -0.182 0.000 1.626 187 C CB -2.017 25.709 27.740 -0.024 0.000 2.239 187 C HN 0.429 nan 8.230 nan 0.000 0.547 188 I N 6.911 127.309 120.570 -0.287 0.000 2.315 188 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 188 I C 0.379 176.479 176.117 -0.027 0.000 1.006 188 I CA -0.079 61.089 61.300 -0.220 0.000 1.265 188 I CB 0.581 38.435 38.000 -0.244 0.000 1.387 188 I HN 0.567 nan 8.210 nan 0.000 0.475 189 C N 5.680 124.996 119.300 0.027 0.000 2.771 189 C HA 0.688 5.148 4.460 -0.000 0.000 0.333 189 C C -0.367 174.668 174.990 0.074 0.000 1.267 189 C CA -0.761 58.291 59.018 0.057 0.000 1.721 189 C CB 1.864 29.619 27.740 0.026 0.000 2.222 189 C HN 0.615 nan 8.230 nan 0.000 0.485 190 L N 2.087 123.341 121.223 0.053 0.000 2.343 190 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 190 L C -0.151 176.724 176.870 0.008 0.000 0.996 190 L CA -0.140 54.721 54.840 0.035 0.000 0.831 190 L CB 0.677 42.750 42.059 0.024 0.000 1.232 190 L HN 0.898 nan 8.230 nan 0.000 0.413 191 A N 4.263 127.079 122.820 -0.007 0.000 2.355 191 A HA 0.982 5.302 4.320 -0.000 0.000 0.324 191 A C -0.870 176.685 177.584 -0.049 0.000 1.117 191 A CA -0.087 51.937 52.037 -0.022 0.000 0.785 191 A CB 1.486 20.466 19.000 -0.033 0.000 1.254 191 A HN 1.152 nan 8.150 nan 0.000 0.453 192 A N 1.627 124.424 122.820 -0.039 0.000 2.353 192 A HA 0.781 5.101 4.320 -0.000 0.000 0.299 192 A C -0.273 177.260 177.584 -0.084 0.000 1.089 192 A CA -0.385 51.554 52.037 -0.163 0.000 0.736 192 A CB 1.029 19.880 19.000 -0.248 0.000 1.195 192 A HN 0.935 nan 8.150 nan 0.000 0.447 193 T N 1.624 116.079 114.554 -0.165 0.000 2.907 193 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 193 T C -0.869 173.808 174.700 -0.038 0.000 1.043 193 T CA -0.678 61.428 62.100 0.010 0.000 1.003 193 T CB 1.773 70.649 68.868 0.013 0.000 1.084 193 T HN 0.799 nan 8.240 nan 0.000 0.483 194 D N 0.000 120.519 120.400 0.199 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.102 54.000 0.169 0.000 0.868 194 D CB 0.000 41.053 40.800 0.422 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683