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_H DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LXEETAPVAL SEGSLASVXA QLDXXXXXXX XXXXADPRAP APLADYVGRR DATA SEQUENCE LEDVRWRTLG GGVRQAILPT GGEAIARLLW IPGGQAVXXX XXXXLELTLV DATA SEQUENCE LQGAFRDETD RFGAGDIEIA DQELEHTPVA 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 0.000 174.684 174.700 -0.027 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 3 I N 3.587 124.160 120.570 0.006 0.000 3.085 3 I HA 0.064 4.234 4.170 -0.000 0.000 0.302 3 I C 1.821 177.883 176.117 -0.093 0.000 1.234 3 I CA 0.957 62.260 61.300 0.004 0.000 1.396 3 I CB 0.108 38.171 38.000 0.105 0.000 1.385 3 I HN 0.812 nan 8.210 nan 0.000 0.533 4 R N 4.427 124.762 120.500 -0.274 0.000 2.404 4 R HA 0.187 4.527 4.340 -0.000 0.000 0.237 4 R C 0.110 175.923 176.300 -0.813 0.000 0.907 4 R CA 0.161 55.990 56.100 -0.450 0.000 1.063 4 R CB -0.457 29.574 30.300 -0.448 0.000 1.134 4 R HN 0.732 nan 8.270 nan 0.000 0.529 5 H N 0.834 119.600 119.070 -0.506 0.000 2.587 5 H HA 0.535 5.091 4.556 -0.000 0.000 0.325 5 H C -0.686 174.321 175.328 -0.535 0.000 1.012 5 H CA -0.677 55.139 56.048 -0.386 0.000 1.213 5 H CB 0.839 30.557 29.762 -0.073 0.000 1.431 5 H HN 0.389 nan 8.280 nan 0.000 0.492 6 H N 1.138 120.255 119.070 0.078 0.000 2.676 6 H HA 0.277 4.833 4.556 -0.000 0.000 0.352 6 H C -0.059 175.230 175.328 -0.064 0.000 1.193 6 H CA -1.052 55.009 56.048 0.022 0.000 1.243 6 H CB 1.527 31.352 29.762 0.106 0.000 1.751 6 H HN 0.282 nan 8.280 nan 0.000 0.567 7 V N 2.229 122.174 119.914 0.053 0.000 2.572 7 V HA -0.026 4.094 4.120 -0.000 0.000 0.291 7 V C 0.891 177.011 176.094 0.044 0.000 1.039 7 V CA -0.310 61.989 62.300 -0.001 0.000 1.055 7 V CB 0.577 32.410 31.823 0.018 0.000 0.969 7 V HN 0.863 nan 8.190 nan 0.000 0.482 8 S N 3.132 118.840 115.700 0.012 0.000 2.563 8 S HA -0.008 4.462 4.470 -0.000 0.000 0.284 8 S C 0.927 175.537 174.600 0.016 0.000 1.331 8 S CA -0.286 57.923 58.200 0.016 0.000 1.047 8 S CB 0.477 63.673 63.200 -0.007 0.000 0.859 8 S HN 0.772 nan 8.310 nan 0.000 0.514 9 D N 2.244 122.656 120.400 0.019 0.000 2.190 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 9 D C 2.090 178.399 176.300 0.015 0.000 0.992 9 D CA 1.750 55.761 54.000 0.018 0.000 0.854 9 D CB -0.302 40.507 40.800 0.014 0.000 0.936 9 D HN 0.790 nan 8.370 nan 0.000 0.462 10 A N 0.659 123.481 122.820 0.004 0.000 1.930 10 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 10 A C 2.367 179.949 177.584 -0.004 0.000 1.175 10 A CA 0.635 52.670 52.037 -0.003 0.000 0.627 10 A CB -0.524 18.467 19.000 -0.016 0.000 0.815 10 A HN 0.174 nan 8.150 nan 0.000 0.443 11 L N -1.149 120.065 121.223 -0.015 0.000 2.072 11 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 11 L C 2.416 179.318 176.870 0.054 0.000 1.079 11 L CA 0.584 55.416 54.840 -0.014 0.000 0.752 11 L CB -0.432 41.596 42.059 -0.053 0.000 0.906 11 L HN 0.289 nan 8.230 nan 0.000 0.436 12 L N -0.299 120.955 121.223 0.051 0.000 2.042 12 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 12 L C 2.578 179.521 176.870 0.121 0.000 1.076 12 L CA 1.944 56.834 54.840 0.085 0.000 0.749 12 L CB -1.150 40.937 42.059 0.048 0.000 0.893 12 L HN 0.198 nan 8.230 nan 0.000 0.432 13 T N -0.866 113.732 114.554 0.073 0.000 2.867 13 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 13 T C 1.883 176.623 174.700 0.066 0.000 1.057 13 T CA 1.146 63.283 62.100 0.062 0.000 1.136 13 T CB -0.195 68.693 68.868 0.034 0.000 0.874 13 T HN 0.429 nan 8.240 nan 0.000 0.466 14 A N 0.202 123.063 122.820 0.068 0.000 1.898 14 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 14 A C 2.029 179.664 177.584 0.085 0.000 1.183 14 A CA 1.011 53.082 52.037 0.057 0.000 0.622 14 A CB -0.898 18.125 19.000 0.038 0.000 0.824 14 A HN 0.567 nan 8.150 nan 0.000 0.444 15 Y N 0.873 121.184 120.300 0.019 0.000 2.128 15 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 15 Y C 2.625 178.542 175.900 0.028 0.000 1.154 15 Y CA 1.640 59.759 58.100 0.032 0.000 1.149 15 Y CB -0.484 38.000 38.460 0.039 0.000 0.976 15 Y HN 0.302 nan 8.280 nan 0.000 0.505 16 A N 0.507 123.433 122.820 0.176 0.000 1.940 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 16 A C 2.334 179.905 177.584 -0.023 0.000 1.176 16 A CA 1.974 54.058 52.037 0.078 0.000 0.631 16 A CB -1.488 17.580 19.000 0.112 0.000 0.814 16 A HN 0.645 nan 8.150 nan 0.000 0.446 17 A N -2.019 120.794 122.820 -0.011 0.000 2.119 17 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 17 A C 1.995 179.546 177.584 -0.054 0.000 1.153 17 A CA 1.401 53.424 52.037 -0.022 0.000 0.692 17 A CB -0.927 18.072 19.000 -0.002 0.000 0.799 17 A HN 1.961 nan 8.150 nan 0.000 0.458 18 G N -1.450 107.289 108.800 -0.102 0.000 2.143 18 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 18 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 18 G C 0.890 175.755 174.900 -0.058 0.000 0.991 18 G CA 1.376 46.401 45.100 -0.125 0.000 0.689 18 G HN 1.285 nan 8.290 nan 0.000 0.522 19 T N -1.090 113.449 114.554 -0.025 0.000 3.107 19 T HA 0.508 4.858 4.350 -0.000 0.000 0.249 19 T C 0.956 175.675 174.700 0.031 0.000 1.096 19 T CA 0.161 62.263 62.100 0.003 0.000 1.012 19 T CB -0.066 68.807 68.868 0.008 0.000 0.977 19 T HN 0.306 nan 8.240 nan 0.000 0.527 20 L N 3.583 124.830 121.223 0.040 0.000 2.371 20 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 20 L C 0.683 177.622 176.870 0.114 0.000 1.124 20 L CA -0.153 54.749 54.840 0.103 0.000 0.816 20 L CB 1.319 43.465 42.059 0.145 0.000 1.129 20 L HN 0.394 nan 8.230 nan 0.000 0.448 21 S N 2.050 117.851 115.700 0.169 0.000 2.576 21 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 21 S C 1.074 175.733 174.600 0.099 0.000 1.339 21 S CA -0.066 58.205 58.200 0.117 0.000 1.039 21 S CB 0.521 63.790 63.200 0.115 0.000 0.902 21 S HN 0.756 nan 8.310 nan 0.000 0.516 22 E N 2.267 122.499 120.200 0.054 0.000 2.086 22 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 22 E C 2.195 178.798 176.600 0.006 0.000 1.027 22 E CA 1.723 58.152 56.400 0.048 0.000 0.830 22 E CB -0.686 29.046 29.700 0.052 0.000 0.751 22 E HN 0.883 nan 8.360 nan 0.000 0.456 23 A N 0.367 123.143 122.820 -0.075 0.000 1.859 23 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 23 A C 2.000 179.501 177.584 -0.138 0.000 1.198 23 A CA 1.924 53.849 52.037 -0.187 0.000 0.629 23 A CB -1.149 17.649 19.000 -0.337 0.000 0.830 23 A HN 0.400 nan 8.150 nan 0.000 0.446 24 F N 0.787 120.741 119.950 0.008 0.000 2.216 24 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 24 F C 2.839 178.673 175.800 0.057 0.000 1.085 24 F CA 1.293 59.307 58.000 0.023 0.000 1.326 24 F CB -0.733 38.286 39.000 0.033 0.000 1.027 24 F HN 0.147 nan 8.300 nan 0.000 0.497 25 S N 0.049 115.908 115.700 0.265 0.000 2.383 25 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 25 S C 2.026 176.744 174.600 0.196 0.000 1.026 25 S CA 0.808 59.181 58.200 0.289 0.000 0.981 25 S CB -0.536 62.800 63.200 0.226 0.000 0.818 25 S HN 0.254 nan 8.310 nan 0.000 0.472 26 L N 1.949 123.212 121.223 0.066 0.000 1.989 26 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 26 L C 2.178 179.041 176.870 -0.011 0.000 1.071 26 L CA 1.750 56.559 54.840 -0.052 0.000 0.749 26 L CB -0.905 41.005 42.059 -0.248 0.000 0.890 26 L HN 0.136 nan 8.230 nan 0.000 0.431 27 V N -1.256 118.673 119.914 0.025 0.000 2.270 27 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 27 V C 2.539 178.673 176.094 0.067 0.000 1.043 27 V CA 1.579 63.908 62.300 0.048 0.000 1.014 27 V CB -0.561 31.312 31.823 0.084 0.000 0.645 27 V HN 0.326 nan 8.190 nan 0.000 0.447 28 V N 0.521 120.484 119.914 0.081 0.000 2.324 28 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 28 V C 2.697 178.743 176.094 -0.080 0.000 1.060 28 V CA 2.253 64.560 62.300 0.012 0.000 1.042 28 V CB -1.210 30.613 31.823 -0.000 0.000 0.650 28 V HN 0.573 nan 8.190 nan 0.000 0.450 29 A N -0.874 121.908 122.820 -0.064 0.000 1.898 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 29 A C 2.470 180.044 177.584 -0.017 0.000 1.181 29 A CA 2.342 54.330 52.037 -0.082 0.000 0.620 29 A CB -0.939 18.118 19.000 0.095 0.000 0.819 29 A HN 0.469 nan 8.150 nan 0.000 0.442 30 T N -1.757 112.812 114.554 0.025 0.000 2.833 30 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 30 T C 1.847 176.579 174.700 0.053 0.000 1.054 30 T CA 2.025 64.147 62.100 0.036 0.000 1.135 30 T CB -0.404 68.487 68.868 0.038 0.000 0.869 30 T HN 0.723 nan 8.240 nan 0.000 0.466 31 H N 0.503 119.560 119.070 -0.022 0.000 2.357 31 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 31 H C 2.071 177.388 175.328 -0.018 0.000 1.082 31 H CA 1.469 57.512 56.048 -0.008 0.000 1.342 31 H CB -0.520 29.241 29.762 -0.003 0.000 1.389 31 H HN 0.339 nan 8.280 nan 0.000 0.511 32 L N 0.093 121.249 121.223 -0.111 0.000 2.191 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 32 L C 2.303 179.095 176.870 -0.130 0.000 1.103 32 L CA 1.503 56.244 54.840 -0.166 0.000 0.769 32 L CB -0.528 41.426 42.059 -0.174 0.000 0.908 32 L HN 0.451 nan 8.230 nan 0.000 0.438 33 S N -1.307 114.343 115.700 -0.083 0.000 2.558 33 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 33 S C 1.524 176.089 174.600 -0.059 0.000 0.975 33 S CA 0.041 58.211 58.200 -0.049 0.000 0.912 33 S CB 0.100 63.294 63.200 -0.010 0.000 0.776 33 S HN 0.405 nan 8.310 nan 0.000 0.526 34 L N 0.249 121.410 121.223 -0.103 0.000 2.672 34 L HA 0.419 4.759 4.340 -0.000 0.000 0.236 34 L C 0.650 177.432 176.870 -0.147 0.000 1.092 34 L CA -0.178 54.607 54.840 -0.091 0.000 0.887 34 L CB 1.011 43.039 42.059 -0.051 0.000 1.168 34 L HN 0.499 nan 8.230 nan 0.000 0.502 35 C N 0.231 119.365 119.300 -0.277 0.000 2.437 35 C HA 0.283 4.743 4.460 -0.000 0.000 0.307 35 C C 1.386 176.266 174.990 -0.183 0.000 1.093 35 C CA -0.912 57.945 59.018 -0.269 0.000 1.463 35 C CB -0.181 27.212 27.740 -0.578 0.000 1.926 35 C HN 0.343 nan 8.230 nan 0.000 0.420 36 D N 1.801 122.138 120.400 -0.105 0.000 2.133 36 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 36 D C 1.810 178.057 176.300 -0.089 0.000 0.997 36 D CA 2.022 55.973 54.000 -0.081 0.000 0.840 36 D CB 0.111 40.878 40.800 -0.054 0.000 0.947 36 D HN 0.858 nan 8.370 nan 0.000 0.452 37 E N 0.995 121.133 120.200 -0.103 0.000 2.086 37 E HA -0.206 4.144 4.350 -0.000 0.000 0.205 37 E C 2.099 178.614 176.600 -0.142 0.000 1.027 37 E CA 1.484 57.794 56.400 -0.150 0.000 0.830 37 E CB -0.668 28.871 29.700 -0.268 0.000 0.751 37 E HN 0.261 nan 8.360 nan 0.000 0.456 38 C N 0.252 119.478 119.300 -0.124 0.000 2.450 38 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 38 C C 2.702 177.653 174.990 -0.064 0.000 1.335 38 C CA 0.674 59.658 59.018 -0.056 0.000 1.749 38 C CB -1.049 26.738 27.740 0.079 0.000 1.963 38 C HN 0.482 nan 8.230 nan 0.000 0.501 39 R N 1.316 121.765 120.500 -0.086 0.000 2.091 39 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 39 R C 2.160 178.437 176.300 -0.039 0.000 1.136 39 R CA 1.840 57.900 56.100 -0.067 0.000 0.959 39 R CB -0.324 29.936 30.300 -0.066 0.000 0.856 39 R HN 0.485 nan 8.270 nan 0.000 0.437 40 A N 0.585 123.379 122.820 -0.044 0.000 1.968 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 40 A C 2.125 179.696 177.584 -0.022 0.000 1.169 40 A CA 1.053 53.072 52.037 -0.030 0.000 0.638 40 A CB -0.276 18.700 19.000 -0.039 0.000 0.812 40 A HN 0.318 nan 8.150 nan 0.000 0.446 41 R N -0.461 120.021 120.500 -0.030 0.000 2.092 41 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 41 R C 2.482 178.787 176.300 0.008 0.000 1.119 41 R CA 1.107 57.197 56.100 -0.016 0.000 0.970 41 R CB -0.423 29.862 30.300 -0.025 0.000 0.864 41 R HN 0.494 nan 8.270 nan 0.000 0.440 42 A N 0.650 123.475 122.820 0.009 0.000 1.883 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 42 A C 2.372 179.993 177.584 0.062 0.000 1.186 42 A CA 1.943 54.010 52.037 0.049 0.000 0.624 42 A CB -1.377 17.638 19.000 0.025 0.000 0.822 42 A HN 0.483 nan 8.150 nan 0.000 0.444 43 G N -0.600 108.222 108.800 0.037 0.000 2.446 43 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 43 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 43 G C 1.769 176.686 174.900 0.028 0.000 1.168 43 G CA 1.671 46.791 45.100 0.034 0.000 0.771 43 G HN 0.874 nan 8.290 nan 0.000 0.551 44 A N 0.252 123.083 122.820 0.018 0.000 1.902 44 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 44 A C 2.352 179.949 177.584 0.022 0.000 1.181 44 A CA 1.461 53.506 52.037 0.015 0.000 0.623 44 A CB -0.406 18.598 19.000 0.006 0.000 0.818 44 A HN 0.304 nan 8.150 nan 0.000 0.443 45 L N 0.450 121.693 121.223 0.033 0.000 2.083 45 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 45 L C 1.835 178.731 176.870 0.042 0.000 1.083 45 L CA 1.897 56.761 54.840 0.040 0.000 0.752 45 L CB -1.125 40.969 42.059 0.058 0.000 0.899 45 L HN 0.421 nan 8.230 nan 0.000 0.433 46 D N -0.503 119.927 120.400 0.051 0.000 2.144 46 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 46 D C 2.140 178.456 176.300 0.027 0.000 0.984 46 D CA 1.393 55.419 54.000 0.044 0.000 0.834 46 D CB 0.090 40.922 40.800 0.054 0.000 0.955 46 D HN 0.332 nan 8.370 nan 0.000 0.465 47 A N 1.067 123.902 122.820 0.024 0.000 1.940 47 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 47 A C 2.583 180.175 177.584 0.014 0.000 1.176 47 A CA 1.170 53.216 52.037 0.016 0.000 0.631 47 A CB -0.743 18.265 19.000 0.013 0.000 0.814 47 A HN 0.147 nan 8.150 nan 0.000 0.446 48 V N -0.138 119.786 119.914 0.015 0.000 2.343 48 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 48 V C 2.814 178.914 176.094 0.011 0.000 1.051 48 V CA 1.995 64.303 62.300 0.012 0.000 1.036 48 V CB -1.519 30.312 31.823 0.014 0.000 0.654 48 V HN 0.609 nan 8.190 nan 0.000 0.451 49 G N 0.118 108.925 108.800 0.012 0.000 2.418 49 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 49 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 49 G C 1.622 176.526 174.900 0.006 0.000 1.158 49 G CA 0.886 45.990 45.100 0.008 0.000 0.771 49 G HN 0.596 nan 8.290 nan 0.000 0.545 50 G N 0.210 109.015 108.800 0.008 0.000 2.470 50 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 50 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 50 G C 2.026 176.930 174.900 0.006 0.000 1.121 50 G CA 1.354 46.458 45.100 0.007 0.000 0.766 50 G HN 0.432 nan 8.290 nan 0.000 0.553 51 S N -0.165 115.539 115.700 0.006 0.000 2.406 51 S HA 0.215 4.685 4.470 -0.000 0.000 0.224 51 S C 1.315 175.917 174.600 0.004 0.000 1.030 51 S CA -0.198 58.005 58.200 0.005 0.000 0.958 51 S CB -0.070 63.133 63.200 0.005 0.000 0.811 51 S HN 0.244 nan 8.310 nan 0.000 0.489 55 E N 0.252 120.453 120.200 0.002 0.000 2.496 55 E HA 0.201 4.551 4.350 -0.000 0.000 0.200 55 E C -0.511 176.089 176.600 0.002 0.000 1.016 55 E CA -0.134 56.267 56.400 0.002 0.000 0.962 55 E CB 0.631 30.333 29.700 0.002 0.000 1.071 55 E HN -0.071 nan 8.360 nan 0.000 0.457 56 T N 1.494 116.048 114.554 0.001 0.000 2.837 56 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 56 T C -0.079 174.622 174.700 0.001 0.000 0.984 56 T CA -0.310 61.790 62.100 0.001 0.000 1.049 56 T CB 1.392 70.260 68.868 0.001 0.000 0.947 56 T HN 0.353 nan 8.240 nan 0.000 0.472 57 A N 6.103 128.924 122.820 0.001 0.000 2.545 57 A HA 0.386 4.706 4.320 -0.000 0.000 0.253 57 A C -1.519 176.065 177.584 0.001 0.000 1.074 57 A CA -0.943 51.094 52.037 0.001 0.000 0.760 57 A CB -0.502 18.498 19.000 0.001 0.000 1.005 57 A HN 0.595 nan 8.150 nan 0.000 0.506 58 P HA 0.301 nan 4.420 nan 0.000 0.272 58 P C -0.855 176.446 177.300 0.000 0.000 1.223 58 P CA -0.159 62.941 63.100 0.000 0.000 0.784 58 P CB 0.945 32.646 31.700 0.001 0.000 0.923 59 V N 1.735 121.649 119.914 0.000 0.000 2.407 59 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 59 V C 0.568 176.662 176.094 0.000 0.000 1.018 59 V CA -0.971 61.329 62.300 0.000 0.000 0.842 59 V CB 1.117 32.940 31.823 -0.000 0.000 0.996 59 V HN 0.840 nan 8.190 nan 0.000 0.426 60 A N 5.669 128.489 122.820 0.000 0.000 2.531 60 A HA 0.523 4.843 4.320 -0.000 0.000 0.236 60 A C -0.360 177.224 177.584 -0.000 0.000 1.062 60 A CA 0.163 52.200 52.037 0.000 0.000 0.760 60 A CB 0.012 19.012 19.000 0.000 0.000 0.995 60 A HN 0.695 nan 8.150 nan 0.000 0.501 61 L N 1.548 122.771 121.223 -0.000 0.000 2.416 61 L HA 0.393 4.733 4.340 -0.000 0.000 0.262 61 L C 1.195 178.065 176.870 -0.000 0.000 1.093 61 L CA 0.230 55.069 54.840 -0.000 0.000 0.801 61 L CB 1.328 43.387 42.059 -0.000 0.000 1.191 61 L HN 0.829 nan 8.230 nan 0.000 0.459 62 S N -0.132 115.568 115.700 -0.000 0.000 2.558 62 S HA 0.084 4.554 4.470 -0.000 0.000 0.288 62 S C 0.077 174.676 174.600 -0.000 0.000 1.318 62 S CA -0.651 57.549 58.200 -0.000 0.000 1.056 62 S CB -0.141 63.059 63.200 -0.000 0.000 0.853 62 S HN 0.543 nan 8.310 nan 0.000 0.505 63 E N 1.186 121.386 120.200 -0.000 0.000 2.492 63 E HA 0.277 4.627 4.350 -0.000 0.000 0.266 63 E C 1.432 178.032 176.600 -0.000 0.000 1.047 63 E CA 0.848 57.248 56.400 -0.000 0.000 0.968 63 E CB -0.145 29.555 29.700 -0.000 0.000 0.960 63 E HN 1.097 nan 8.360 nan 0.000 0.452 64 G N 1.559 110.359 108.800 -0.000 0.000 2.205 64 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.261 64 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.261 64 G C 1.186 176.086 174.900 -0.000 0.000 0.980 64 G CA 0.544 45.644 45.100 -0.000 0.000 0.632 64 G HN 0.480 nan 8.290 nan 0.000 0.533 65 S N 0.031 115.731 115.700 -0.000 0.000 2.351 65 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 65 S C 2.275 176.875 174.600 -0.000 0.000 1.035 65 S CA 1.825 60.024 58.200 -0.000 0.000 1.031 65 S CB -0.318 62.882 63.200 -0.000 0.000 0.928 65 S HN 0.934 nan 8.310 nan 0.000 0.433 66 L N 2.005 123.228 121.223 0.000 0.000 2.012 66 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 66 L C 2.300 179.170 176.870 0.000 0.000 1.073 66 L CA 2.118 56.958 54.840 0.000 0.000 0.748 66 L CB -1.133 40.926 42.059 0.000 0.000 0.891 66 L HN 0.245 nan 8.230 nan 0.000 0.431 67 A N -1.457 121.363 122.820 0.000 0.000 1.898 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 67 A C 2.513 180.097 177.584 -0.000 0.000 1.181 67 A CA 1.893 53.930 52.037 0.000 0.000 0.620 67 A CB -1.233 17.767 19.000 -0.000 0.000 0.819 67 A HN 0.580 nan 8.150 nan 0.000 0.442 68 S N -0.657 115.043 115.700 -0.000 0.000 2.359 68 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 68 S C 1.170 175.770 174.600 -0.000 0.000 1.039 68 S CA 1.339 59.538 58.200 -0.000 0.000 1.042 68 S CB -0.751 62.448 63.200 -0.000 0.000 0.915 68 S HN 0.297 nan 8.310 nan 0.000 0.439 72 Q N 0.885 120.685 119.800 -0.000 0.000 2.399 72 Q HA 0.427 4.767 4.340 -0.000 0.000 0.307 72 Q C -0.841 175.159 176.000 -0.000 0.000 0.933 72 Q CA 0.414 56.216 55.803 -0.001 0.000 0.995 72 Q CB 0.021 28.759 28.738 -0.001 0.000 1.191 72 Q HN 0.660 nan 8.270 nan 0.000 0.426 73 L N 1.379 122.602 121.223 -0.000 0.000 2.317 73 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 73 L C 0.375 177.246 176.870 0.000 0.000 1.024 73 L CA -0.800 54.041 54.840 0.000 0.000 0.810 73 L CB 1.399 43.458 42.059 0.001 0.000 1.240 73 L HN 0.143 nan 8.230 nan 0.000 0.427 87 D N 0.381 120.810 120.400 0.048 0.000 2.434 87 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 87 D C -1.394 174.937 176.300 0.052 0.000 1.185 87 D CA -0.903 53.131 54.000 0.057 0.000 0.886 87 D CB 1.052 41.895 40.800 0.072 0.000 1.148 87 D HN 0.093 nan 8.370 nan 0.000 0.483 88 P HA -0.159 nan 4.420 nan 0.000 0.216 88 P C 1.113 178.437 177.300 0.040 0.000 1.150 88 P CA 1.392 64.515 63.100 0.038 0.000 0.843 88 P CB 0.052 31.772 31.700 0.034 0.000 0.787 89 R N -0.988 119.542 120.500 0.049 0.000 2.297 89 R HA 0.352 4.692 4.340 -0.000 0.000 0.197 89 R C 0.571 176.907 176.300 0.060 0.000 0.943 89 R CA 0.475 56.605 56.100 0.050 0.000 1.038 89 R CB -0.058 30.271 30.300 0.047 0.000 0.957 89 R HN -0.026 nan 8.270 nan 0.000 0.484 90 A N 3.480 126.341 122.820 0.067 0.000 3.047 90 A HA 0.389 4.709 4.320 -0.000 0.000 0.337 90 A C -2.447 175.175 177.584 0.063 0.000 1.143 90 A CA -1.743 50.337 52.037 0.072 0.000 0.905 90 A CB 0.374 19.425 19.000 0.085 0.000 1.088 90 A HN 0.156 nan 8.150 nan 0.000 0.488 91 P HA 0.500 nan 4.420 nan 0.000 0.277 91 P C 0.727 178.057 177.300 0.051 0.000 1.240 91 P CA 1.078 64.205 63.100 0.045 0.000 0.798 91 P CB 1.556 33.276 31.700 0.033 0.000 0.979 92 A N 3.164 126.013 122.820 0.048 0.000 5.584 92 A HA -0.206 4.114 4.320 -0.000 0.000 0.303 92 A C -1.088 176.546 177.584 0.083 0.000 1.923 92 A CA 1.454 53.524 52.037 0.056 0.000 0.717 92 A CB -3.092 15.937 19.000 0.047 0.000 1.281 92 A HN 0.571 nan 8.150 nan 0.000 0.379 93 P HA -0.041 nan 4.420 nan 0.000 0.221 93 P C 1.731 179.166 177.300 0.226 0.000 1.150 93 P CA 1.551 64.751 63.100 0.167 0.000 0.800 93 P CB -0.217 31.589 31.700 0.176 0.000 0.787 94 L N 0.008 121.303 121.223 0.121 0.000 2.189 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 94 L C 2.163 179.137 176.870 0.173 0.000 1.097 94 L CA 2.067 56.966 54.840 0.099 0.000 0.764 94 L CB -1.095 40.988 42.059 0.041 0.000 0.900 94 L HN -0.039 nan 8.230 nan 0.000 0.436 95 A N -0.563 122.340 122.820 0.139 0.000 2.070 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 95 A C 1.698 179.348 177.584 0.111 0.000 1.159 95 A CA 1.584 53.685 52.037 0.107 0.000 0.656 95 A CB -0.383 18.663 19.000 0.076 0.000 0.800 95 A HN 0.505 nan 8.150 nan 0.000 0.453 96 D N -1.454 119.043 120.400 0.161 0.000 2.234 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 96 D C 0.764 177.028 176.300 -0.061 0.000 0.962 96 D CA 1.008 55.026 54.000 0.030 0.000 0.855 96 D CB -0.240 40.540 40.800 -0.033 0.000 0.951 96 D HN 0.632 nan 8.370 nan 0.000 0.500 97 Y N -0.238 120.056 120.300 -0.009 0.000 2.466 97 Y HA 0.136 4.686 4.550 -0.000 0.000 0.272 97 Y C 1.772 177.645 175.900 -0.045 0.000 1.169 97 Y CA -0.132 57.953 58.100 -0.026 0.000 1.285 97 Y CB 0.295 38.741 38.460 -0.024 0.000 1.078 97 Y HN -0.191 nan 8.280 nan 0.000 0.523 98 V N -1.645 118.328 119.914 0.098 0.000 3.430 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.211 98 V C 0.940 177.036 176.094 0.003 0.000 1.173 98 V CA 0.502 62.819 62.300 0.028 0.000 1.310 98 V CB -0.223 31.625 31.823 0.042 0.000 1.361 98 V HN 0.231 nan 8.190 nan 0.000 0.512 99 G N 0.677 109.488 108.800 0.018 0.000 3.043 99 G HA2 0.414 4.374 3.960 -0.000 0.000 0.239 99 G HA3 0.414 4.374 3.960 -0.000 0.000 0.239 99 G C 0.078 174.987 174.900 0.016 0.000 1.042 99 G CA 0.166 45.271 45.100 0.008 0.000 1.189 99 G HN 1.587 nan 8.290 nan 0.000 0.578 100 R N -0.464 120.053 120.500 0.030 0.000 1.430 100 R HA 0.542 4.882 4.340 -0.000 0.000 0.404 100 R C 1.419 177.750 176.300 0.052 0.000 1.314 100 R CA 1.759 57.882 56.100 0.038 0.000 1.171 100 R CB -2.150 28.167 30.300 0.028 0.000 3.410 100 R HN 3.335 nan 8.270 nan 0.000 0.488 101 R N 0.571 121.114 120.500 0.072 0.000 1.430 101 R HA 0.084 4.424 4.340 -0.000 0.000 0.404 101 R C 1.034 177.414 176.300 0.134 0.000 1.314 101 R CA 1.302 57.465 56.100 0.105 0.000 1.171 101 R CB -1.826 28.533 30.300 0.097 0.000 3.410 101 R HN 2.108 nan 8.270 nan 0.000 0.488 102 L N 1.784 123.123 121.223 0.195 0.000 2.131 102 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 102 L C 2.327 179.433 176.870 0.393 0.000 1.092 102 L CA 2.761 57.760 54.840 0.265 0.000 0.759 102 L CB -0.070 42.195 42.059 0.343 0.000 0.903 102 L HN 0.929 nan 8.230 nan 0.000 0.435 103 E N -0.486 119.970 120.200 0.427 0.000 2.274 103 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 103 E C 1.192 177.973 176.600 0.301 0.000 0.996 103 E CA 0.936 57.620 56.400 0.474 0.000 0.840 103 E CB -0.507 29.343 29.700 0.250 0.000 0.772 103 E HN 0.650 nan 8.360 nan 0.000 0.491 104 D N 1.267 121.755 120.400 0.147 0.000 3.032 104 D HA 0.316 4.956 4.640 -0.000 0.000 0.241 104 D C -0.146 176.131 176.300 -0.038 0.000 1.196 104 D CA -0.033 54.001 54.000 0.056 0.000 0.927 104 D CB -0.349 40.476 40.800 0.043 0.000 1.129 104 D HN -0.105 nan 8.370 nan 0.000 0.458 105 V N -0.731 119.087 119.914 -0.160 0.000 2.960 105 V HA 0.805 4.925 4.120 -0.000 0.000 0.315 105 V C 1.066 176.910 176.094 -0.416 0.000 1.087 105 V CA -1.105 60.971 62.300 -0.374 0.000 0.982 105 V CB 1.837 33.262 31.823 -0.662 0.000 1.039 105 V HN 0.506 nan 8.190 nan 0.000 0.437 106 R N 1.420 121.735 120.500 -0.309 0.000 3.206 106 R HA 0.149 4.489 4.340 -0.000 0.000 0.209 106 R C -0.499 175.707 176.300 -0.158 0.000 1.632 106 R CA -0.184 55.814 56.100 -0.170 0.000 1.234 106 R CB -1.052 29.184 30.300 -0.107 0.000 1.270 106 R HN 0.675 nan 8.270 nan 0.000 0.665 107 W N 0.573 121.849 121.300 -0.039 0.000 2.150 107 W HA 0.376 5.036 4.660 -0.000 0.000 0.341 107 W C 1.164 177.657 176.519 -0.043 0.000 1.276 107 W CA -0.375 56.942 57.345 -0.047 0.000 1.238 107 W CB 0.844 30.239 29.460 -0.109 0.000 1.128 107 W HN 0.385 nan 8.180 nan 0.000 0.581 108 R N 0.580 121.255 120.500 0.291 0.000 2.494 108 R HA 0.232 4.572 4.340 -0.000 0.000 0.305 108 R C -0.325 176.037 176.300 0.103 0.000 0.959 108 R CA -0.556 55.629 56.100 0.142 0.000 0.864 108 R CB 1.322 31.685 30.300 0.105 0.000 1.159 108 R HN 0.331 nan 8.270 nan 0.000 0.446 109 T N 5.056 119.637 114.554 0.045 0.000 4.622 109 T HA -0.009 4.341 4.350 -0.000 0.000 0.223 109 T C 1.202 175.908 174.700 0.009 0.000 0.939 109 T CA 0.037 62.138 62.100 0.002 0.000 1.070 109 T CB -0.305 68.557 68.868 -0.010 0.000 1.391 109 T HN 0.302 nan 8.240 nan 0.000 1.063 110 L N 1.721 122.958 121.223 0.023 0.000 2.633 110 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 110 L C 1.233 178.110 176.870 0.012 0.000 1.163 110 L CA 0.683 55.538 54.840 0.025 0.000 0.859 110 L CB -0.579 41.509 42.059 0.048 0.000 0.973 110 L HN 0.727 nan 8.230 nan 0.000 0.451 111 G N -2.239 106.562 108.800 0.002 0.000 2.648 111 G HA2 0.389 4.349 3.960 -0.000 0.000 0.317 111 G HA3 0.389 4.349 3.960 -0.000 0.000 0.317 111 G C 0.436 175.334 174.900 -0.002 0.000 1.216 111 G CA -0.531 44.569 45.100 -0.000 0.000 1.210 111 G HN 0.624 nan 8.290 nan 0.000 0.583 112 G N -0.149 108.648 108.800 -0.005 0.000 2.143 112 G HA2 0.340 4.300 3.960 -0.000 0.000 0.248 112 G HA3 0.340 4.300 3.960 -0.000 0.000 0.248 112 G C 1.915 176.813 174.900 -0.004 0.000 0.991 112 G CA 1.320 46.418 45.100 -0.004 0.000 0.689 112 G HN 2.929 nan 8.290 nan 0.000 0.522 113 G N -2.807 105.986 108.800 -0.012 0.000 2.238 113 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 113 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 113 G C 0.525 175.416 174.900 -0.016 0.000 0.996 113 G CA 0.302 45.389 45.100 -0.021 0.000 0.632 113 G HN 1.590 nan 8.290 nan 0.000 0.503 114 V N 2.414 122.329 119.914 0.003 0.000 2.585 114 V HA 0.487 4.607 4.120 -0.000 0.000 0.296 114 V C 0.888 176.980 176.094 -0.004 0.000 1.035 114 V CA 0.333 62.645 62.300 0.020 0.000 1.084 114 V CB 0.925 32.758 31.823 0.017 0.000 0.953 114 V HN 0.460 nan 8.190 nan 0.000 0.483 115 R N 4.191 124.680 120.500 -0.017 0.000 2.807 115 R HA 0.712 5.052 4.340 -0.000 0.000 0.276 115 R C -0.863 175.550 176.300 0.188 0.000 0.979 115 R CA -0.847 55.243 56.100 -0.017 0.000 0.928 115 R CB 2.299 32.399 30.300 -0.333 0.000 1.191 115 R HN 0.849 nan 8.270 nan 0.000 0.471 116 Q N 0.556 120.585 119.800 0.381 0.000 2.379 116 Q HA 0.747 5.087 4.340 -0.000 0.000 0.278 116 Q C -2.004 174.254 176.000 0.429 0.000 1.068 116 Q CA -1.060 55.022 55.803 0.465 0.000 0.816 116 Q CB 2.566 31.435 28.738 0.217 0.000 1.387 116 Q HN 0.666 nan 8.270 nan 0.000 0.413 117 A N 3.935 126.887 122.820 0.221 0.000 2.375 117 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 117 A C -0.767 176.775 177.584 -0.071 0.000 1.160 117 A CA -0.744 51.239 52.037 -0.090 0.000 0.747 117 A CB 0.775 19.410 19.000 -0.608 0.000 1.170 117 A HN 0.807 nan 8.150 nan 0.000 0.458 118 I N 2.736 123.284 120.570 -0.036 0.000 2.588 118 I HA 0.107 4.277 4.170 -0.000 0.000 0.283 118 I C -0.288 175.808 176.117 -0.036 0.000 1.119 118 I CA 0.173 61.457 61.300 -0.027 0.000 1.419 118 I CB 0.888 38.879 38.000 -0.014 0.000 1.394 118 I HN 0.512 nan 8.210 nan 0.000 0.562 119 L N 8.205 129.417 121.223 -0.018 0.000 2.309 119 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 119 L C -2.085 174.829 176.870 0.073 0.000 1.036 119 L CA -1.890 52.972 54.840 0.035 0.000 0.806 119 L CB 1.198 43.267 42.059 0.016 0.000 1.220 119 L HN 0.385 nan 8.230 nan 0.000 0.429 120 P HA 0.150 nan 4.420 nan 0.000 0.276 120 P C -0.833 176.571 177.300 0.174 0.000 1.253 120 P CA -0.027 63.131 63.100 0.096 0.000 0.766 120 P CB 0.824 32.550 31.700 0.044 0.000 0.845 121 T N 0.054 114.670 114.554 0.102 0.000 2.843 121 T HA 0.670 5.020 4.350 -0.000 0.000 0.302 121 T C 0.308 175.039 174.700 0.050 0.000 1.232 121 T CA -0.764 61.404 62.100 0.113 0.000 1.009 121 T CB 1.599 70.507 68.868 0.067 0.000 1.254 121 T HN 0.340 nan 8.240 nan 0.000 0.504 122 G N -0.574 108.256 108.800 0.050 0.000 2.582 122 G HA2 0.662 4.622 3.960 -0.000 0.000 0.232 122 G HA3 0.662 4.622 3.960 -0.000 0.000 0.232 122 G C 0.768 175.676 174.900 0.014 0.000 1.458 122 G CA -0.115 45.001 45.100 0.026 0.000 1.062 122 G HN 1.870 nan 8.290 nan 0.000 0.566 123 G N -1.266 107.542 108.800 0.013 0.000 2.806 123 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 123 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 123 G C 0.468 175.366 174.900 -0.003 0.000 1.387 123 G CA 0.702 45.808 45.100 0.009 0.000 0.884 123 G HN 0.647 nan 8.290 nan 0.000 0.560 124 E N 0.154 120.352 120.200 -0.004 0.000 2.250 124 E HA 0.440 4.790 4.350 -0.000 0.000 0.192 124 E C 1.955 178.530 176.600 -0.041 0.000 0.986 124 E CA 0.862 57.255 56.400 -0.012 0.000 0.849 124 E CB -0.015 29.687 29.700 0.003 0.000 0.797 124 E HN 1.067 nan 8.360 nan 0.000 0.482 125 A N 1.251 124.025 122.820 -0.076 0.000 2.483 125 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 125 A C 0.195 177.687 177.584 -0.154 0.000 1.070 125 A CA -0.164 51.771 52.037 -0.169 0.000 0.770 125 A CB -0.235 18.552 19.000 -0.354 0.000 1.008 125 A HN 0.333 nan 8.150 nan 0.000 0.497 126 I N 0.465 120.940 120.570 -0.159 0.000 2.441 126 I HA 0.793 4.963 4.170 -0.000 0.000 0.295 126 I C 0.021 176.047 176.117 -0.152 0.000 0.994 126 I CA -0.354 60.877 61.300 -0.115 0.000 1.144 126 I CB 1.857 39.815 38.000 -0.070 0.000 1.314 126 I HN 0.753 nan 8.210 nan 0.000 0.445 127 A N 6.811 129.557 122.820 -0.124 0.000 2.350 127 A HA 1.027 5.346 4.320 -0.000 0.000 0.318 127 A C -0.722 176.817 177.584 -0.074 0.000 1.132 127 A CA -0.832 51.127 52.037 -0.130 0.000 0.811 127 A CB 1.222 20.123 19.000 -0.165 0.000 1.313 127 A HN 0.952 nan 8.150 nan 0.000 0.454 128 R N 0.095 120.564 120.500 -0.052 0.000 2.753 128 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 128 R C -2.229 174.092 176.300 0.036 0.000 1.034 128 R CA -0.844 55.250 56.100 -0.009 0.000 0.869 128 R CB 0.635 30.944 30.300 0.015 0.000 1.264 128 R HN 0.464 nan 8.270 nan 0.000 0.481 129 L N 2.756 124.028 121.223 0.082 0.000 2.257 129 L HA 0.456 4.796 4.340 -0.000 0.000 0.290 129 L C -0.454 176.675 176.870 0.432 0.000 1.044 129 L CA -0.819 54.149 54.840 0.213 0.000 0.810 129 L CB 1.235 43.389 42.059 0.158 0.000 1.193 129 L HN 0.392 nan 8.230 nan 0.000 0.425 130 L N 3.564 124.970 121.223 0.305 0.000 2.295 130 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 130 L C -0.637 176.363 176.870 0.217 0.000 1.035 130 L CA -0.249 54.740 54.840 0.248 0.000 0.806 130 L CB 1.771 43.877 42.059 0.078 0.000 1.214 130 L HN 0.643 nan 8.230 nan 0.000 0.426 131 W N 6.934 128.174 121.300 -0.100 0.000 2.351 131 W HA 0.438 5.098 4.660 -0.000 0.000 0.320 131 W C -1.163 175.234 176.519 -0.204 0.000 0.947 131 W CA -0.869 56.305 57.345 -0.284 0.000 1.565 131 W CB 0.797 29.773 29.460 -0.806 0.000 1.409 131 W HN 0.333 nan 8.180 nan 0.000 0.399 132 I N 8.126 128.625 120.570 -0.118 0.000 2.312 132 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 132 I C -1.756 174.305 176.117 -0.094 0.000 1.031 132 I CA -1.896 59.363 61.300 -0.068 0.000 1.293 132 I CB 0.696 38.635 38.000 -0.102 0.000 1.403 132 I HN 0.042 nan 8.210 nan 0.000 0.484 133 P HA 0.031 nan 4.420 nan 0.000 0.270 133 P C 0.267 177.565 177.300 -0.004 0.000 1.223 133 P CA -0.242 62.888 63.100 0.050 0.000 0.785 133 P CB 0.499 32.249 31.700 0.083 0.000 0.923 134 G N 1.094 109.893 108.800 -0.003 0.000 2.225 134 G HA2 0.279 4.239 3.960 -0.000 0.000 0.245 134 G HA3 0.279 4.239 3.960 -0.000 0.000 0.245 134 G C 1.075 175.979 174.900 0.007 0.000 1.249 134 G CA 0.374 45.471 45.100 -0.005 0.000 0.919 134 G HN 0.890 nan 8.290 nan 0.000 0.486 135 G N 1.012 109.818 108.800 0.011 0.000 2.168 135 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 135 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 135 G C 0.440 175.349 174.900 0.014 0.000 0.977 135 G CA 0.961 46.071 45.100 0.016 0.000 0.659 135 G HN 1.052 nan 8.290 nan 0.000 0.533 136 Q N 0.317 120.122 119.800 0.009 0.000 2.205 136 Q HA 0.809 5.149 4.340 -0.000 0.000 0.249 136 Q C 0.431 176.431 176.000 0.000 0.000 0.948 136 Q CA 0.321 56.128 55.803 0.005 0.000 0.895 136 Q CB 1.325 30.066 28.738 0.004 0.000 1.249 136 Q HN 1.021 nan 8.270 nan 0.000 0.458 137 A N 2.097 124.916 122.820 -0.002 0.000 2.248 137 A HA 0.713 5.033 4.320 -0.000 0.000 0.316 137 A C -0.731 176.835 177.584 -0.031 0.000 1.101 137 A CA -0.641 51.391 52.037 -0.008 0.000 0.875 137 A CB 0.809 19.812 19.000 0.005 0.000 1.207 137 A HN 0.603 nan 8.150 nan 0.000 0.504 147 E N 4.248 124.573 120.200 0.207 0.000 2.260 147 E HA 0.696 5.046 4.350 -0.000 0.000 0.266 147 E C -2.053 174.650 176.600 0.173 0.000 0.887 147 E CA -0.438 56.098 56.400 0.226 0.000 0.777 147 E CB 1.484 31.268 29.700 0.139 0.000 1.205 147 E HN 0.674 nan 8.360 nan 0.000 0.414 148 L N 3.750 125.137 121.223 0.273 0.000 2.329 148 L HA 0.645 4.985 4.340 -0.000 0.000 0.279 148 L C -0.591 176.305 176.870 0.043 0.000 1.014 148 L CA -0.801 54.123 54.840 0.140 0.000 0.814 148 L CB 2.155 44.368 42.059 0.256 0.000 1.257 148 L HN 0.647 nan 8.230 nan 0.000 0.424 149 T N 3.587 118.114 114.554 -0.045 0.000 2.916 149 T HA 0.575 4.925 4.350 -0.000 0.000 0.298 149 T C -1.104 173.564 174.700 -0.054 0.000 1.031 149 T CA -0.452 61.618 62.100 -0.050 0.000 0.993 149 T CB 2.332 71.150 68.868 -0.084 0.000 1.045 149 T HN 0.301 nan 8.240 nan 0.000 0.454 150 L N 3.727 124.952 121.223 0.004 0.000 2.406 150 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 150 L C -0.958 175.954 176.870 0.070 0.000 0.980 150 L CA -0.642 54.213 54.840 0.025 0.000 0.831 150 L CB 1.475 43.560 42.059 0.044 0.000 1.253 150 L HN 0.484 nan 8.230 nan 0.000 0.406 151 V N 6.631 126.596 119.914 0.086 0.000 2.555 151 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 151 V C 1.070 177.207 176.094 0.070 0.000 1.044 151 V CA 0.026 62.388 62.300 0.104 0.000 1.026 151 V CB 1.149 33.027 31.823 0.091 0.000 0.981 151 V HN 0.838 nan 8.190 nan 0.000 0.480 152 L N 3.036 124.290 121.223 0.052 0.000 2.701 152 L HA 0.396 4.736 4.340 -0.000 0.000 0.238 152 L C 0.614 177.491 176.870 0.011 0.000 1.106 152 L CA 0.429 55.292 54.840 0.039 0.000 0.898 152 L CB 0.317 42.405 42.059 0.049 0.000 1.188 152 L HN 0.735 nan 8.230 nan 0.000 0.508 153 Q N -0.763 119.028 119.800 -0.015 0.000 2.438 153 Q HA 0.447 4.787 4.340 -0.000 0.000 0.272 153 Q C -0.114 175.852 176.000 -0.057 0.000 0.994 153 Q CA 0.189 55.962 55.803 -0.049 0.000 0.887 153 Q CB 2.120 30.795 28.738 -0.104 0.000 1.432 153 Q HN 0.129 nan 8.270 nan 0.000 0.392 154 G N 1.543 110.316 108.800 -0.046 0.000 2.547 154 G HA2 0.113 4.073 3.960 -0.000 0.000 0.271 154 G HA3 0.113 4.073 3.960 -0.000 0.000 0.271 154 G C -0.360 174.539 174.900 -0.001 0.000 1.209 154 G CA 0.033 45.113 45.100 -0.034 0.000 0.959 154 G HN 1.652 nan 8.290 nan 0.000 0.563 155 A N -1.835 121.005 122.820 0.033 0.000 2.438 155 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 155 A C -1.004 176.683 177.584 0.172 0.000 1.101 155 A CA 0.453 52.516 52.037 0.043 0.000 0.621 155 A CB 0.611 19.595 19.000 -0.027 0.000 1.350 155 A HN 2.563 nan 8.150 nan 0.000 0.496 156 F N -3.055 116.929 119.950 0.057 0.000 2.654 156 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 156 F C -0.483 175.384 175.800 0.112 0.000 1.116 156 F CA -0.188 57.848 58.000 0.059 0.000 1.017 156 F CB 0.635 39.655 39.000 0.033 0.000 1.285 156 F HN 1.162 nan 8.300 nan 0.000 0.448 157 R N 1.665 122.320 120.500 0.258 0.000 2.407 157 R HA 0.507 4.847 4.340 -0.000 0.000 0.303 157 R C -0.496 175.956 176.300 0.252 0.000 0.981 157 R CA 0.056 56.246 56.100 0.151 0.000 0.905 157 R CB 1.084 31.421 30.300 0.061 0.000 1.099 157 R HN 0.932 nan 8.270 nan 0.000 0.459 158 D N 0.535 121.065 120.400 0.217 0.000 2.584 158 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 158 D C 1.273 177.647 176.300 0.123 0.000 1.085 158 D CA 2.625 56.760 54.000 0.224 0.000 0.971 158 D CB 0.858 41.824 40.800 0.276 0.000 1.103 158 D HN 0.753 nan 8.370 nan 0.000 0.453 159 E N -2.168 118.076 120.200 0.074 0.000 1.416 159 E HA -0.058 4.292 4.350 -0.000 0.000 0.227 159 E C 1.669 178.278 176.600 0.014 0.000 1.060 159 E CA 1.349 57.773 56.400 0.039 0.000 1.299 159 E CB -1.840 27.890 29.700 0.051 0.000 4.485 159 E HN 0.311 nan 8.360 nan 0.000 0.757 160 T N -0.420 114.155 114.554 0.035 0.000 2.778 160 T HA 0.346 4.696 4.350 -0.000 0.000 0.269 160 T C 1.386 176.054 174.700 -0.054 0.000 1.050 160 T CA 3.616 65.726 62.100 0.018 0.000 1.137 160 T CB -0.734 68.173 68.868 0.065 0.000 0.860 160 T HN 1.841 nan 8.240 nan 0.000 0.468 161 D N -1.539 118.778 120.400 -0.138 0.000 2.893 161 D HA 0.619 5.259 4.640 -0.000 0.000 0.346 161 D C -0.936 175.077 176.300 -0.478 0.000 1.402 161 D CA -0.130 53.676 54.000 -0.324 0.000 0.815 161 D CB 0.606 41.118 40.800 -0.479 0.000 1.403 161 D HN 0.593 nan 8.370 nan 0.000 0.484 162 R N -0.476 119.646 120.500 -0.629 0.000 2.740 162 R HA 0.761 5.101 4.340 -0.000 0.000 0.282 162 R C -1.775 173.969 176.300 -0.927 0.000 0.969 162 R CA -0.548 55.217 56.100 -0.558 0.000 0.918 162 R CB 1.275 31.416 30.300 -0.265 0.000 1.175 162 R HN 0.453 nan 8.270 nan 0.000 0.464 163 F N 2.158 121.807 119.950 -0.501 0.000 2.500 163 F HA 0.470 4.997 4.527 -0.000 0.000 0.349 163 F C 0.679 176.253 175.800 -0.377 0.000 1.127 163 F CA -0.572 57.100 58.000 -0.547 0.000 0.998 163 F CB 2.233 40.618 39.000 -1.024 0.000 1.237 163 F HN 0.688 nan 8.300 nan 0.000 0.439 164 G N 1.003 109.771 108.800 -0.053 0.000 2.552 164 G HA2 0.613 4.573 3.960 -0.000 0.000 0.318 164 G HA3 0.613 4.573 3.960 -0.000 0.000 0.318 164 G C -0.585 174.323 174.900 0.014 0.000 1.240 164 G CA -0.953 44.129 45.100 -0.029 0.000 1.002 164 G HN 0.846 nan 8.290 nan 0.000 0.493 165 A N -1.207 121.622 122.820 0.014 0.000 2.591 165 A HA 0.449 4.769 4.320 -0.000 0.000 0.244 165 A C 1.714 179.330 177.584 0.053 0.000 1.031 165 A CA 1.662 53.717 52.037 0.030 0.000 0.767 165 A CB -0.715 18.295 19.000 0.017 0.000 0.942 165 A HN 2.639 nan 8.150 nan 0.000 0.514 166 G N 1.908 110.757 108.800 0.082 0.000 2.268 166 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.240 166 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.240 166 G C 0.170 175.201 174.900 0.218 0.000 1.010 166 G CA 0.352 45.533 45.100 0.134 0.000 0.618 166 G HN 0.856 nan 8.290 nan 0.000 0.516 167 D N 0.433 120.918 120.400 0.142 0.000 2.372 167 D HA 0.500 5.140 4.640 -0.000 0.000 0.243 167 D C 0.046 176.376 176.300 0.050 0.000 1.121 167 D CA 0.325 54.410 54.000 0.143 0.000 0.898 167 D CB 1.504 42.435 40.800 0.218 0.000 1.202 167 D HN 0.370 nan 8.370 nan 0.000 0.428 168 I N 1.313 121.847 120.570 -0.060 0.000 2.498 168 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 168 I C -0.625 175.374 176.117 -0.196 0.000 1.032 168 I CA -0.667 60.522 61.300 -0.185 0.000 1.073 168 I CB 1.911 39.693 38.000 -0.364 0.000 1.251 168 I HN 0.249 nan 8.210 nan 0.000 0.426 169 E N 7.332 127.314 120.200 -0.364 0.000 2.204 169 E HA 0.483 4.833 4.350 -0.000 0.000 0.276 169 E C -1.218 175.244 176.600 -0.229 0.000 0.974 169 E CA -0.689 55.439 56.400 -0.454 0.000 0.815 169 E CB 1.619 30.743 29.700 -0.960 0.000 1.119 169 E HN 0.592 nan 8.360 nan 0.000 0.393 170 I N 3.789 124.272 120.570 -0.145 0.000 2.621 170 I HA 0.302 4.472 4.170 -0.000 0.000 0.276 170 I C -0.084 175.999 176.117 -0.057 0.000 1.118 170 I CA -0.596 60.651 61.300 -0.087 0.000 1.159 170 I CB 1.034 38.995 38.000 -0.066 0.000 1.357 170 I HN 0.451 nan 8.210 nan 0.000 0.513 171 A N 3.355 126.141 122.820 -0.057 0.000 2.425 171 A HA 0.359 4.679 4.320 -0.000 0.000 0.249 171 A C -0.393 177.227 177.584 0.059 0.000 1.084 171 A CA 0.036 52.083 52.037 0.018 0.000 0.781 171 A CB 0.651 19.684 19.000 0.056 0.000 1.019 171 A HN 0.662 nan 8.150 nan 0.000 0.490 172 D N 0.322 120.767 120.400 0.075 0.000 2.414 172 D HA 0.509 5.149 4.640 -0.000 0.000 0.241 172 D C 1.307 177.643 176.300 0.060 0.000 1.008 172 D CA 0.403 54.435 54.000 0.053 0.000 1.001 172 D CB 1.094 41.913 40.800 0.032 0.000 1.277 172 D HN 0.456 nan 8.370 nan 0.000 0.538 173 Q N 0.281 120.105 119.800 0.040 0.000 2.170 173 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 173 Q C 1.569 177.581 176.000 0.020 0.000 0.976 173 Q CA 2.283 58.102 55.803 0.028 0.000 0.858 173 Q CB -1.421 27.330 28.738 0.023 0.000 0.907 173 Q HN 0.724 nan 8.270 nan 0.000 0.433 174 E N -0.208 120.007 120.200 0.025 0.000 2.351 174 E HA 0.532 4.882 4.350 -0.000 0.000 0.236 174 E C -0.070 176.550 176.600 0.033 0.000 1.341 174 E CA 0.229 56.643 56.400 0.022 0.000 1.579 174 E CB -0.446 29.266 29.700 0.020 0.000 1.393 174 E HN 0.672 nan 8.360 nan 0.000 0.438 175 L N -0.792 120.455 121.223 0.040 0.000 2.596 175 L HA 0.594 4.934 4.340 -0.000 0.000 0.265 175 L C -0.471 176.412 176.870 0.023 0.000 0.962 175 L CA -0.545 54.338 54.840 0.071 0.000 0.891 175 L CB 1.776 43.919 42.059 0.140 0.000 1.248 175 L HN 0.093 nan 8.230 nan 0.000 0.410 176 E N 2.454 122.648 120.200 -0.011 0.000 2.174 176 E HA 0.659 5.009 4.350 -0.000 0.000 0.282 176 E C -1.265 175.310 176.600 -0.042 0.000 0.992 176 E CA -0.173 56.162 56.400 -0.109 0.000 0.803 176 E CB 0.734 30.398 29.700 -0.059 0.000 1.090 176 E HN 0.856 nan 8.360 nan 0.000 0.396 177 H N -1.923 117.154 119.070 0.013 0.000 2.865 177 H HA 0.749 5.305 4.556 -0.000 0.000 0.362 177 H C -0.887 174.446 175.328 0.009 0.000 1.114 177 H CA -1.039 55.022 56.048 0.022 0.000 1.208 177 H CB 1.838 31.620 29.762 0.034 0.000 1.727 177 H HN 0.233 nan 8.280 nan 0.000 0.534 178 T N 5.363 120.007 114.554 0.150 0.000 3.009 178 T HA 0.293 4.643 4.350 -0.000 0.000 0.346 178 T C -2.746 172.016 174.700 0.103 0.000 1.092 178 T CA -1.077 61.079 62.100 0.093 0.000 1.080 178 T CB 0.914 69.806 68.868 0.041 0.000 1.037 178 T HN 0.630 nan 8.240 nan 0.000 0.487 179 P HA 0.614 nan 4.420 nan 0.000 0.285 179 P C -0.900 176.436 177.300 0.059 0.000 1.259 179 P CA -0.506 62.658 63.100 0.107 0.000 0.794 179 P CB 1.166 32.876 31.700 0.016 0.000 0.940 180 V N 2.511 122.491 119.914 0.109 0.000 2.357 180 V HA 0.583 4.702 4.120 -0.000 0.000 0.284 180 V C 0.659 176.821 176.094 0.113 0.000 1.018 180 V CA -1.384 60.961 62.300 0.075 0.000 0.841 180 V CB 1.275 33.136 31.823 0.063 0.000 0.991 180 V HN 0.692 nan 8.190 nan 0.000 0.437 181 A N 4.431 127.295 122.820 0.074 0.000 2.476 181 A HA 0.553 4.873 4.320 -0.000 0.000 0.275 181 A C 0.786 178.414 177.584 0.073 0.000 1.133 181 A CA 0.591 52.687 52.037 0.099 0.000 0.797 181 A CB -0.878 18.137 19.000 0.024 0.000 1.081 181 A HN 1.903 nan 8.150 nan 0.000 0.510 182 E N 1.585 121.839 120.200 0.090 0.000 2.529 182 E HA 0.384 4.734 4.350 -0.000 0.000 0.259 182 E C 0.834 177.448 176.600 0.023 0.000 0.966 182 E CA 0.528 56.956 56.400 0.047 0.000 0.937 182 E CB -0.381 29.340 29.700 0.034 0.000 0.923 182 E HN 1.573 nan 8.360 nan 0.000 0.468 183 R N 0.426 120.935 120.500 0.016 0.000 2.905 183 R HA 0.603 4.943 4.340 -0.000 0.000 0.273 183 R C 1.714 178.014 176.300 0.001 0.000 1.033 183 R CA 1.203 57.307 56.100 0.007 0.000 1.182 183 R CB -0.207 30.098 30.300 0.008 0.000 1.097 183 R HN 2.348 nan 8.270 nan 0.000 0.504 184 G N -1.339 107.460 108.800 -0.002 0.000 2.163 184 G HA2 0.088 4.048 3.960 -0.000 0.000 0.207 184 G HA3 0.088 4.048 3.960 -0.000 0.000 0.207 184 G C -0.791 174.102 174.900 -0.010 0.000 2.263 184 G CA 0.261 45.358 45.100 -0.005 0.000 1.616 184 G HN 1.239 nan 8.290 nan 0.000 0.521 185 L N 1.692 122.900 121.223 -0.025 0.000 2.431 185 L HA 0.649 4.989 4.340 -0.000 0.000 0.266 185 L C -1.127 175.687 176.870 -0.093 0.000 0.978 185 L CA -0.502 54.312 54.840 -0.044 0.000 0.822 185 L CB 1.903 43.938 42.059 -0.041 0.000 1.310 185 L HN 0.439 nan 8.230 nan 0.000 0.409 186 D N 1.904 122.219 120.400 -0.142 0.000 2.662 186 D HA -0.104 4.536 4.640 -0.000 0.000 0.233 186 D C -0.047 176.027 176.300 -0.375 0.000 1.129 186 D CA 0.832 54.655 54.000 -0.294 0.000 0.851 186 D CB 0.211 40.721 40.800 -0.483 0.000 1.152 186 D HN 0.490 nan 8.370 nan 0.000 0.507 187 C N 6.114 125.249 119.300 -0.277 0.000 2.416 187 C HA 0.346 4.806 4.460 -0.000 0.000 0.355 187 C C -0.015 174.815 174.990 -0.267 0.000 1.211 187 C CA -0.794 58.118 59.018 -0.177 0.000 1.699 187 C CB -1.831 25.908 27.740 -0.002 0.000 2.310 187 C HN 0.431 nan 8.230 nan 0.000 0.539 188 I N 7.015 127.421 120.570 -0.273 0.000 2.321 188 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 188 I C 0.335 176.441 176.117 -0.018 0.000 0.998 188 I CA -0.080 61.098 61.300 -0.203 0.000 1.227 188 I CB 0.635 38.502 38.000 -0.222 0.000 1.368 188 I HN 0.592 nan 8.210 nan 0.000 0.466 189 C N 5.658 124.979 119.300 0.035 0.000 2.771 189 C HA 0.682 5.142 4.460 -0.000 0.000 0.333 189 C C -0.358 174.679 174.990 0.078 0.000 1.267 189 C CA -0.745 58.311 59.018 0.063 0.000 1.721 189 C CB 1.933 29.700 27.740 0.045 0.000 2.222 189 C HN 0.607 nan 8.230 nan 0.000 0.485 190 L N 2.005 123.260 121.223 0.054 0.000 2.349 190 L HA 0.791 5.131 4.340 -0.000 0.000 0.278 190 L C -0.177 176.698 176.870 0.009 0.000 0.996 190 L CA -0.114 54.746 54.840 0.033 0.000 0.825 190 L CB 0.785 42.856 42.059 0.020 0.000 1.243 190 L HN 0.893 nan 8.230 nan 0.000 0.412 191 A N 4.267 127.084 122.820 -0.005 0.000 2.350 191 A HA 0.982 5.301 4.320 -0.000 0.000 0.324 191 A C -0.953 176.594 177.584 -0.061 0.000 1.118 191 A CA -0.100 51.924 52.037 -0.021 0.000 0.783 191 A CB 1.544 20.532 19.000 -0.021 0.000 1.236 191 A HN 1.166 nan 8.150 nan 0.000 0.457 192 A N 1.242 124.017 122.820 -0.075 0.000 2.375 192 A HA 0.727 5.046 4.320 -0.000 0.000 0.295 192 A C -0.249 177.152 177.584 -0.304 0.000 1.066 192 A CA -0.188 51.695 52.037 -0.257 0.000 0.722 192 A CB 1.217 20.008 19.000 -0.349 0.000 1.206 192 A HN 1.074 nan 8.150 nan 0.000 0.435 193 T N 0.685 115.051 114.554 -0.313 0.000 2.950 193 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 193 T C -0.591 173.985 174.700 -0.207 0.000 1.035 193 T CA -0.260 61.747 62.100 -0.155 0.000 1.028 193 T CB 1.137 69.971 68.868 -0.056 0.000 1.109 193 T HN 0.650 nan 8.240 nan 0.000 0.514 194 D N 0.000 120.419 120.400 0.032 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.053 54.000 0.088 0.000 0.868 194 D CB 0.000 40.945 40.800 0.241 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683