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 2hf8_1_B DATA FIRST_RESID 12 DATA SEQUENCE DILKANKRLA DKNRKLLNKH GVVAFDFXGA IGSGKTLLIE KLIDNLKDKY DATA SEQUENCE KIACIAGDVI AKFDAERXEK HGAKVVPLNT GKECHLDAHL VGHALEDLNL DATA SEQUENCE DEIDLLFIEN VGNLICPADF DLGTHKRIVV ISTTEGDDTI EKHPGIXKTA DATA SEQUENCE DLIVINKIDL ADAVGADIKK XENDAKRINP DAEVVLLSLK TXEGFDKVLE DATA SEQUENCE FIEKSVKEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.307 176.300 0.011 0.000 2.045 12 D CA 0.000 54.002 54.000 0.003 0.000 0.868 12 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 13 I N 3.552 124.142 120.570 0.033 0.000 2.676 13 I HA 0.027 4.199 4.170 0.004 0.000 0.259 13 I C 1.646 177.799 176.117 0.061 0.000 1.194 13 I CA 0.967 62.309 61.300 0.069 0.000 1.473 13 I CB 0.079 38.157 38.000 0.130 0.000 1.096 13 I HN 0.638 nan 8.210 nan 0.000 0.443 14 L N -0.192 121.021 121.223 -0.016 0.000 2.156 14 L HA -0.178 4.164 4.340 0.004 0.000 0.208 14 L C 2.430 179.263 176.870 -0.062 0.000 1.095 14 L CA 1.090 55.866 54.840 -0.106 0.000 0.770 14 L CB -0.651 41.291 42.059 -0.194 0.000 0.914 14 L HN 0.219 nan 8.230 nan 0.000 0.439 15 K N 0.703 121.082 120.400 -0.034 0.000 2.057 15 K HA -0.143 4.180 4.320 0.004 0.000 0.206 15 K C 2.178 178.775 176.600 -0.006 0.000 1.050 15 K CA 1.247 57.520 56.287 -0.023 0.000 0.935 15 K CB -0.033 32.456 32.500 -0.018 0.000 0.715 15 K HN 0.218 nan 8.250 nan 0.000 0.439 16 A N 1.198 124.023 122.820 0.008 0.000 1.933 16 A HA -0.221 4.102 4.320 0.004 0.000 0.218 16 A C 1.880 179.486 177.584 0.037 0.000 1.175 16 A CA 1.996 54.044 52.037 0.018 0.000 0.628 16 A CB -0.872 18.140 19.000 0.019 0.000 0.814 16 A HN 0.529 nan 8.150 nan 0.000 0.444 17 N N -0.170 118.566 118.700 0.061 0.000 2.084 17 N HA -0.195 4.548 4.740 0.004 0.000 0.190 17 N C 1.777 177.315 175.510 0.046 0.000 1.030 17 N CA 1.982 55.090 53.050 0.096 0.000 0.849 17 N CB -0.263 38.321 38.487 0.161 0.000 1.012 17 N HN 0.529 nan 8.380 nan 0.000 0.423 18 K N 0.555 120.957 120.400 0.004 0.000 2.063 18 K HA -0.177 4.145 4.320 0.004 0.000 0.208 18 K C 2.246 178.842 176.600 -0.006 0.000 1.048 18 K CA 1.093 57.373 56.287 -0.013 0.000 0.928 18 K CB -0.171 32.309 32.500 -0.033 0.000 0.713 18 K HN 0.124 nan 8.250 nan 0.000 0.442 19 R N 0.578 121.077 120.500 -0.001 0.000 2.083 19 R HA -0.125 4.218 4.340 0.004 0.000 0.237 19 R C 2.327 178.629 176.300 0.003 0.000 1.137 19 R CA 1.676 57.776 56.100 -0.001 0.000 0.951 19 R CB -0.242 30.058 30.300 0.000 0.000 0.851 19 R HN 0.264 nan 8.270 nan 0.000 0.434 20 L N -0.251 120.982 121.223 0.017 0.000 2.217 20 L HA -0.036 4.307 4.340 0.004 0.000 0.211 20 L C 2.614 179.491 176.870 0.012 0.000 1.107 20 L CA 0.840 55.693 54.840 0.021 0.000 0.783 20 L CB -0.403 41.685 42.059 0.049 0.000 0.919 20 L HN 0.290 nan 8.230 nan 0.000 0.442 21 A N 0.113 122.941 122.820 0.013 0.000 1.873 21 A HA -0.209 4.114 4.320 0.004 0.000 0.215 21 A C 1.914 179.480 177.584 -0.031 0.000 1.186 21 A CA 1.821 53.855 52.037 -0.005 0.000 0.616 21 A CB -0.434 18.565 19.000 -0.003 0.000 0.823 21 A HN 0.310 nan 8.150 nan 0.000 0.442 22 D N -0.458 119.926 120.400 -0.027 0.000 2.144 22 D HA -0.142 4.501 4.640 0.004 0.000 0.199 22 D C 1.869 178.153 176.300 -0.027 0.000 0.984 22 D CA 1.485 55.465 54.000 -0.033 0.000 0.834 22 D CB -0.228 40.557 40.800 -0.024 0.000 0.955 22 D HN 0.569 nan 8.370 nan 0.000 0.465 23 K N 0.446 120.837 120.400 -0.016 0.000 2.026 23 K HA -0.141 4.181 4.320 0.004 0.000 0.208 23 K C 1.774 178.368 176.600 -0.011 0.000 1.048 23 K CA 1.089 57.370 56.287 -0.010 0.000 0.929 23 K CB 0.145 32.642 32.500 -0.006 0.000 0.713 23 K HN -0.057 nan 8.250 nan 0.000 0.439 24 N N 0.774 119.463 118.700 -0.019 0.000 2.069 24 N HA -0.194 4.548 4.740 0.004 0.000 0.191 24 N C 1.800 177.290 175.510 -0.034 0.000 1.031 24 N CA 1.277 54.314 53.050 -0.023 0.000 0.852 24 N CB -0.308 38.163 38.487 -0.026 0.000 1.018 24 N HN 0.212 nan 8.380 nan 0.000 0.423 25 R N 1.177 121.632 120.500 -0.074 0.000 2.081 25 R HA -0.040 4.302 4.340 0.004 0.000 0.235 25 R C 2.101 178.377 176.300 -0.040 0.000 1.131 25 R CA 1.334 57.355 56.100 -0.133 0.000 0.960 25 R CB -0.030 30.154 30.300 -0.194 0.000 0.856 25 R HN 0.161 nan 8.270 nan 0.000 0.436 26 K N 0.150 120.540 120.400 -0.016 0.000 2.032 26 K HA -0.202 4.120 4.320 0.004 0.000 0.209 26 K C 2.013 178.638 176.600 0.042 0.000 1.048 26 K CA 1.639 57.933 56.287 0.012 0.000 0.927 26 K CB -0.214 32.289 32.500 0.005 0.000 0.712 26 K HN 0.121 nan 8.250 nan 0.000 0.441 27 L N 1.374 122.629 121.223 0.053 0.000 2.046 27 L HA -0.148 4.194 4.340 0.004 0.000 0.208 27 L C 1.929 178.902 176.870 0.172 0.000 1.077 27 L CA 1.485 56.394 54.840 0.114 0.000 0.747 27 L CB -0.267 41.840 42.059 0.080 0.000 0.896 27 L HN 0.218 nan 8.230 nan 0.000 0.432 28 L N -0.725 120.567 121.223 0.114 0.000 2.027 28 L HA -0.218 4.125 4.340 0.004 0.000 0.206 28 L C 2.220 179.189 176.870 0.165 0.000 1.074 28 L CA 1.846 56.774 54.840 0.147 0.000 0.745 28 L CB -0.767 41.383 42.059 0.152 0.000 0.898 28 L HN 0.392 nan 8.230 nan 0.000 0.433 29 N N -0.054 118.735 118.700 0.148 0.000 2.104 29 N HA -0.258 4.484 4.740 0.004 0.000 0.190 29 N C 1.837 177.375 175.510 0.046 0.000 1.024 29 N CA 1.178 54.290 53.050 0.103 0.000 0.853 29 N CB -0.097 38.446 38.487 0.093 0.000 1.008 29 N HN 0.253 nan 8.380 nan 0.000 0.424 30 K N 0.636 121.055 120.400 0.032 0.000 2.074 30 K HA -0.176 4.146 4.320 0.004 0.000 0.209 30 K C 1.010 177.493 176.600 -0.194 0.000 1.048 30 K CA 1.349 57.586 56.287 -0.083 0.000 0.926 30 K CB 0.010 32.452 32.500 -0.097 0.000 0.713 30 K HN 0.439 nan 8.250 nan 0.000 0.444 31 H N -1.514 117.567 119.070 0.018 0.000 2.549 31 H HA 0.130 4.688 4.556 0.005 0.000 0.279 31 H C 0.641 175.976 175.328 0.013 0.000 1.018 31 H CA 0.607 56.664 56.048 0.015 0.000 1.175 31 H CB 0.932 30.704 29.762 0.016 0.000 1.485 31 H HN 0.533 nan 8.280 nan 0.000 0.543 32 G N 1.554 110.403 108.800 0.081 0.000 2.198 32 G HA2 -0.264 3.698 3.960 0.004 0.000 0.257 32 G HA3 -0.264 3.698 3.960 0.004 0.000 0.257 32 G C 0.010 174.929 174.900 0.031 0.000 1.042 32 G CA 0.350 45.474 45.100 0.038 0.000 0.791 32 G HN 0.208 nan 8.290 nan 0.000 0.502 33 V N 0.228 120.171 119.914 0.049 0.000 2.427 33 V HA 0.589 4.711 4.120 0.004 0.000 0.286 33 V C 0.654 176.728 176.094 -0.033 0.000 1.034 33 V CA -0.872 61.444 62.300 0.026 0.000 0.893 33 V CB 1.917 33.776 31.823 0.062 0.000 0.982 33 V HN 0.290 nan 8.190 nan 0.000 0.452 34 V N 4.099 123.939 119.914 -0.123 0.000 2.394 34 V HA 0.782 4.905 4.120 0.004 0.000 0.282 34 V C 0.439 176.498 176.094 -0.058 0.000 1.031 34 V CA -0.365 61.760 62.300 -0.293 0.000 0.881 34 V CB 1.288 32.912 31.823 -0.332 0.000 0.982 34 V HN 1.000 nan 8.190 nan 0.000 0.451 35 A N 4.962 127.827 122.820 0.076 0.000 2.350 35 A HA 0.945 5.267 4.320 0.004 0.000 0.324 35 A C -1.196 176.280 177.584 -0.180 0.000 1.118 35 A CA -0.397 51.690 52.037 0.084 0.000 0.783 35 A CB 0.945 20.017 19.000 0.120 0.000 1.236 35 A HN 0.626 nan 8.150 nan 0.000 0.457 36 F N 0.836 120.941 119.950 0.258 0.000 2.529 36 F HA 0.375 4.905 4.527 0.004 0.000 0.320 36 F C -0.186 175.695 175.800 0.136 0.000 1.118 36 F CA -0.586 57.507 58.000 0.153 0.000 0.915 36 F CB 2.260 41.353 39.000 0.157 0.000 1.161 36 F HN 0.548 nan 8.300 nan 0.000 0.445 37 D N 3.554 124.036 120.400 0.138 0.000 2.396 37 D HA 0.309 4.951 4.640 0.004 0.000 0.225 37 D C -0.696 175.619 176.300 0.025 0.000 1.121 37 D CA -0.040 54.042 54.000 0.136 0.000 0.853 37 D CB 0.294 41.145 40.800 0.084 0.000 1.043 37 D HN 0.121 nan 8.370 nan 0.000 0.500 41 A N -0.836 121.955 122.820 -0.049 0.000 2.251 41 A HA 0.705 5.028 4.320 0.004 0.000 0.278 41 A C 0.087 177.652 177.584 -0.032 0.000 1.206 41 A CA -0.286 51.716 52.037 -0.059 0.000 0.822 41 A CB -0.089 18.868 19.000 -0.071 0.000 1.187 41 A HN 0.846 nan 8.150 nan 0.000 0.504 42 I N 0.234 120.785 120.570 -0.031 0.000 2.452 42 I HA 0.416 4.588 4.170 0.004 0.000 0.287 42 I C 1.356 177.457 176.117 -0.028 0.000 1.079 42 I CA 1.642 62.926 61.300 -0.027 0.000 1.387 42 I CB 0.257 38.240 38.000 -0.028 0.000 1.404 42 I HN 0.979 nan 8.210 nan 0.000 0.522 43 G N 3.609 112.392 108.800 -0.028 0.000 2.148 43 G HA2 -0.319 3.643 3.960 0.004 0.000 0.254 43 G HA3 -0.319 3.643 3.960 0.004 0.000 0.254 43 G C 1.202 176.089 174.900 -0.021 0.000 0.981 43 G CA 0.558 45.641 45.100 -0.029 0.000 0.670 43 G HN 0.559 nan 8.290 nan 0.000 0.528 44 S N -0.659 115.031 115.700 -0.017 0.000 2.400 44 S HA 0.258 4.731 4.470 0.004 0.000 0.232 44 S C 2.140 176.736 174.600 -0.008 0.000 1.025 44 S CA 2.137 60.331 58.200 -0.011 0.000 0.993 44 S CB -0.179 63.017 63.200 -0.007 0.000 0.808 44 S HN 2.261 nan 8.310 nan 0.000 0.478 45 G N 0.288 109.081 108.800 -0.011 0.000 2.161 45 G HA2 -0.125 3.838 3.960 0.004 0.000 0.140 45 G HA3 -0.125 3.838 3.960 0.004 0.000 0.140 45 G C 0.567 175.450 174.900 -0.027 0.000 1.040 45 G CA 0.135 45.224 45.100 -0.018 0.000 0.735 45 G HN 0.371 nan 8.290 nan 0.000 0.496 46 K N -0.072 120.315 120.400 -0.022 0.000 2.009 46 K HA -0.077 4.245 4.320 0.004 0.000 0.210 46 K C 2.553 179.063 176.600 -0.150 0.000 1.049 46 K CA 1.999 58.259 56.287 -0.044 0.000 0.929 46 K CB -0.285 32.218 32.500 0.005 0.000 0.714 46 K HN 0.300 nan 8.250 nan 0.000 0.440 47 T N 1.981 116.471 114.554 -0.106 0.000 2.708 47 T HA -0.126 4.226 4.350 0.004 0.000 0.266 47 T C 1.766 176.381 174.700 -0.142 0.000 1.037 47 T CA 0.982 63.010 62.100 -0.120 0.000 1.146 47 T CB -0.243 68.594 68.868 -0.051 0.000 0.865 47 T HN 0.052 nan 8.240 nan 0.000 0.435 48 L N 1.088 122.249 121.223 -0.104 0.000 2.083 48 L HA 0.038 4.381 4.340 0.004 0.000 0.209 48 L C 2.126 178.912 176.870 -0.140 0.000 1.083 48 L CA 1.339 56.113 54.840 -0.110 0.000 0.752 48 L CB -0.831 41.185 42.059 -0.071 0.000 0.899 48 L HN 0.183 nan 8.230 nan 0.000 0.433 49 L N -0.701 120.448 121.223 -0.123 0.000 2.017 49 L HA -0.164 4.179 4.340 0.004 0.000 0.208 49 L C 2.327 179.073 176.870 -0.207 0.000 1.073 49 L CA 1.804 56.592 54.840 -0.085 0.000 0.745 49 L CB -0.521 41.518 42.059 -0.033 0.000 0.894 49 L HN 0.270 nan 8.230 nan 0.000 0.432 50 I N -0.419 119.905 120.570 -0.410 0.000 2.179 50 I HA -0.300 3.873 4.170 0.004 0.000 0.242 50 I C 2.425 178.370 176.117 -0.287 0.000 1.088 50 I CA 1.482 62.473 61.300 -0.514 0.000 1.357 50 I CB -0.399 37.260 38.000 -0.569 0.000 1.051 50 I HN 0.354 nan 8.210 nan 0.000 0.409 51 E N 0.744 120.754 120.200 -0.316 0.000 2.070 51 E HA -0.251 4.102 4.350 0.004 0.000 0.197 51 E C 2.162 178.480 176.600 -0.469 0.000 1.004 51 E CA 1.178 57.241 56.400 -0.562 0.000 0.805 51 E CB -0.025 29.308 29.700 -0.611 0.000 0.744 51 E HN 0.344 nan 8.360 nan 0.000 0.451 52 K N 0.574 120.804 120.400 -0.282 0.000 2.057 52 K HA -0.090 4.233 4.320 0.004 0.000 0.206 52 K C 2.275 178.901 176.600 0.042 0.000 1.050 52 K CA 0.745 56.890 56.287 -0.237 0.000 0.935 52 K CB -0.414 31.790 32.500 -0.493 0.000 0.715 52 K HN 0.205 nan 8.250 nan 0.000 0.439 53 L N 0.652 121.958 121.223 0.138 0.000 2.046 53 L HA -0.151 4.192 4.340 0.004 0.000 0.208 53 L C 2.433 179.444 176.870 0.235 0.000 1.077 53 L CA 0.985 55.947 54.840 0.203 0.000 0.747 53 L CB -0.471 41.526 42.059 -0.105 0.000 0.896 53 L HN 0.065 nan 8.230 nan 0.000 0.432 54 I N -0.180 120.496 120.570 0.176 0.000 2.163 54 I HA -0.326 3.847 4.170 0.004 0.000 0.243 54 I C 2.139 178.352 176.117 0.160 0.000 1.085 54 I CA 1.340 62.758 61.300 0.197 0.000 1.347 54 I CB -0.489 37.592 38.000 0.134 0.000 1.044 54 I HN 0.264 nan 8.210 nan 0.000 0.408 55 D N 0.876 121.343 120.400 0.112 0.000 2.123 55 D HA -0.176 4.467 4.640 0.004 0.000 0.196 55 D C 1.855 178.232 176.300 0.129 0.000 0.992 55 D CA 1.466 55.542 54.000 0.126 0.000 0.833 55 D CB -0.511 40.345 40.800 0.094 0.000 0.954 55 D HN 0.359 nan 8.370 nan 0.000 0.455 56 N N -0.705 118.095 118.700 0.166 0.000 2.416 56 N HA 0.083 4.825 4.740 0.004 0.000 0.177 56 N C 1.414 177.038 175.510 0.190 0.000 1.036 56 N CA 0.312 53.477 53.050 0.193 0.000 0.901 56 N CB 0.265 38.935 38.487 0.305 0.000 0.976 56 N HN 0.154 nan 8.380 nan 0.000 0.444 57 L N -0.011 121.342 121.223 0.218 0.000 2.672 57 L HA 0.172 4.515 4.340 0.004 0.000 0.236 57 L C 1.804 178.811 176.870 0.229 0.000 1.092 57 L CA 0.026 55.026 54.840 0.267 0.000 0.887 57 L CB 0.090 42.358 42.059 0.347 0.000 1.168 57 L HN 0.137 nan 8.230 nan 0.000 0.502 58 K N -0.426 120.076 120.400 0.168 0.000 2.280 58 K HA -0.145 4.178 4.320 0.004 0.000 0.202 58 K C 0.823 177.471 176.600 0.079 0.000 1.047 58 K CA 1.470 57.832 56.287 0.126 0.000 0.942 58 K CB -0.124 32.443 32.500 0.111 0.000 0.739 58 K HN 0.124 nan 8.250 nan 0.000 0.457 59 D N 1.443 121.879 120.400 0.060 0.000 2.149 59 D HA -0.100 4.542 4.640 0.004 0.000 0.201 59 D C 1.771 178.050 176.300 -0.035 0.000 0.972 59 D CA 1.121 55.131 54.000 0.017 0.000 0.835 59 D CB 0.069 40.878 40.800 0.016 0.000 0.966 59 D HN 0.331 nan 8.370 nan 0.000 0.476 60 K N -1.125 119.230 120.400 -0.075 0.000 2.137 60 K HA -0.017 4.306 4.320 0.004 0.000 0.202 60 K C -0.104 176.248 176.600 -0.414 0.000 1.052 60 K CA 0.513 56.624 56.287 -0.293 0.000 0.961 60 K CB 0.351 32.592 32.500 -0.431 0.000 0.741 60 K HN 0.077 nan 8.250 nan 0.000 0.452 61 Y N 0.740 121.054 120.300 0.022 0.000 2.485 61 Y HA 0.305 4.858 4.550 0.005 0.000 0.345 61 Y C -0.643 175.255 175.900 -0.004 0.000 0.998 61 Y CA -1.188 56.916 58.100 0.007 0.000 1.059 61 Y CB 1.618 40.079 38.460 0.002 0.000 1.234 61 Y HN -0.312 nan 8.280 nan 0.000 0.461 62 K N 3.613 124.109 120.400 0.159 0.000 2.310 62 K HA 0.407 4.730 4.320 0.004 0.000 0.290 62 K C -1.054 175.565 176.600 0.031 0.000 1.077 62 K CA 0.097 56.429 56.287 0.076 0.000 0.922 62 K CB 0.330 32.862 32.500 0.053 0.000 1.057 62 K HN 0.470 nan 8.250 nan 0.000 0.479 63 I N 2.471 123.038 120.570 -0.005 0.000 2.377 63 I HA 0.391 4.564 4.170 0.004 0.000 0.293 63 I C -0.058 176.011 176.117 -0.082 0.000 0.987 63 I CA -0.667 60.565 61.300 -0.114 0.000 1.185 63 I CB 1.840 39.759 38.000 -0.135 0.000 1.341 63 I HN 0.587 nan 8.210 nan 0.000 0.455 64 A N 5.194 127.943 122.820 -0.118 0.000 2.354 64 A HA 0.873 5.195 4.320 0.004 0.000 0.321 64 A C -1.120 176.448 177.584 -0.026 0.000 1.125 64 A CA -0.423 51.586 52.037 -0.047 0.000 0.799 64 A CB 1.508 20.493 19.000 -0.025 0.000 1.293 64 A HN 0.783 nan 8.150 nan 0.000 0.452 65 C N 0.290 119.614 119.300 0.039 0.000 2.797 65 C HA 0.686 5.149 4.460 0.004 0.000 0.306 65 C C -0.553 174.489 174.990 0.086 0.000 1.207 65 C CA -0.407 58.670 59.018 0.098 0.000 1.507 65 C CB 0.959 28.765 27.740 0.110 0.000 2.028 65 C HN 0.703 nan 8.230 nan 0.000 0.475 66 I N 2.380 123.017 120.570 0.113 0.000 2.418 66 I HA 0.535 4.708 4.170 0.004 0.000 0.287 66 I C 0.175 176.345 176.117 0.089 0.000 1.008 66 I CA -0.104 61.249 61.300 0.089 0.000 1.104 66 I CB 1.361 39.414 38.000 0.089 0.000 1.264 66 I HN 0.773 nan 8.210 nan 0.000 0.438 67 A N 5.180 128.039 122.820 0.065 0.000 2.273 67 A HA 0.738 5.061 4.320 0.004 0.000 0.320 67 A C 0.175 177.791 177.584 0.053 0.000 1.358 67 A CA -0.455 51.618 52.037 0.059 0.000 0.910 67 A CB 0.434 19.465 19.000 0.052 0.000 1.159 67 A HN 0.814 nan 8.150 nan 0.000 0.526 68 G N 1.482 110.316 108.800 0.056 0.000 2.370 68 G HA2 0.565 4.528 3.960 0.004 0.000 0.317 68 G HA3 0.565 4.528 3.960 0.004 0.000 0.317 68 G C -1.115 173.808 174.900 0.038 0.000 1.162 68 G CA -0.159 44.967 45.100 0.042 0.000 0.922 68 G HN 0.633 nan 8.290 nan 0.000 0.454 69 D N 0.843 121.262 120.400 0.032 0.000 2.710 69 D HA 0.122 4.764 4.640 0.004 0.000 0.276 69 D C 1.353 177.669 176.300 0.028 0.000 1.267 69 D CA -0.583 53.436 54.000 0.032 0.000 0.772 69 D CB 1.465 42.297 40.800 0.053 0.000 1.299 69 D HN 0.114 nan 8.370 nan 0.000 0.421 70 V N 0.460 120.388 119.914 0.023 0.000 2.231 70 V HA -0.089 4.034 4.120 0.004 0.000 0.248 70 V C 1.114 177.240 176.094 0.053 0.000 1.054 70 V CA 1.483 63.797 62.300 0.023 0.000 1.015 70 V CB -0.418 31.416 31.823 0.018 0.000 0.638 70 V HN 0.455 nan 8.190 nan 0.000 0.444 71 I N 0.076 120.709 120.570 0.106 0.000 2.428 71 I HA 0.412 4.585 4.170 0.004 0.000 0.279 71 I C 0.966 177.200 176.117 0.194 0.000 1.040 71 I CA -0.160 61.237 61.300 0.162 0.000 1.171 71 I CB 1.298 39.474 38.000 0.293 0.000 1.312 71 I HN 0.080 nan 8.210 nan 0.000 0.470 72 A N 5.605 128.482 122.820 0.096 0.000 2.119 72 A HA -0.120 4.203 4.320 0.004 0.000 0.216 72 A C 2.243 179.866 177.584 0.065 0.000 1.152 72 A CA 0.986 53.071 52.037 0.080 0.000 0.708 72 A CB -0.251 18.773 19.000 0.040 0.000 0.805 72 A HN 0.821 nan 8.150 nan 0.000 0.460 73 K N -0.847 119.553 120.400 -0.001 0.000 2.097 73 K HA -0.109 4.213 4.320 0.004 0.000 0.206 73 K C 1.391 177.934 176.600 -0.095 0.000 1.049 73 K CA 1.791 58.018 56.287 -0.100 0.000 0.933 73 K CB -0.751 31.614 32.500 -0.225 0.000 0.717 73 K HN 0.290 nan 8.250 nan 0.000 0.442 74 F N 2.373 122.323 119.950 0.001 0.000 2.043 74 F HA -0.229 4.300 4.527 0.004 0.000 0.297 74 F C 2.018 177.821 175.800 0.004 0.000 1.121 74 F CA 1.854 59.854 58.000 0.001 0.000 1.199 74 F CB -0.457 38.542 39.000 -0.001 0.000 0.968 74 F HN 0.097 nan 8.300 nan 0.000 0.478 75 D N -0.191 120.332 120.400 0.204 0.000 2.194 75 D HA -0.047 4.595 4.640 0.004 0.000 0.204 75 D C 2.269 178.612 176.300 0.073 0.000 0.964 75 D CA 1.183 55.249 54.000 0.110 0.000 0.846 75 D CB -0.685 40.162 40.800 0.079 0.000 0.962 75 D HN 0.218 nan 8.370 nan 0.000 0.490 76 A N 1.176 124.032 122.820 0.060 0.000 1.908 76 A HA -0.231 4.091 4.320 0.004 0.000 0.218 76 A C 2.049 179.654 177.584 0.035 0.000 1.181 76 A CA 1.550 53.611 52.037 0.039 0.000 0.627 76 A CB -0.540 18.472 19.000 0.021 0.000 0.818 76 A HN 0.208 nan 8.150 nan 0.000 0.445 77 E N -0.327 119.886 120.200 0.023 0.000 2.106 77 E HA -0.093 4.259 4.350 0.004 0.000 0.192 77 E C 1.180 177.808 176.600 0.047 0.000 0.984 77 E CA 0.249 56.659 56.400 0.016 0.000 0.806 77 E CB -0.060 29.630 29.700 -0.016 0.000 0.750 77 E HN 0.511 nan 8.360 nan 0.000 0.458 81 K N 1.106 121.519 120.400 0.021 0.000 2.362 81 K HA -0.023 4.299 4.320 0.004 0.000 0.200 81 K C 1.331 177.839 176.600 -0.155 0.000 1.046 81 K CA 1.327 57.567 56.287 -0.078 0.000 0.952 81 K CB -0.123 32.297 32.500 -0.133 0.000 0.753 81 K HN 0.199 nan 8.250 nan 0.000 0.466 82 H N 0.155 119.234 119.070 0.015 0.000 2.548 82 H HA 0.114 4.673 4.556 0.004 0.000 0.265 82 H C 0.742 176.087 175.328 0.029 0.000 0.969 82 H CA 0.866 56.926 56.048 0.022 0.000 1.155 82 H CB 0.890 30.668 29.762 0.027 0.000 1.394 82 H HN 0.591 nan 8.280 nan 0.000 0.570 83 G N 0.699 109.565 108.800 0.109 0.000 2.173 83 G HA2 -0.108 3.855 3.960 0.004 0.000 0.174 83 G HA3 -0.108 3.855 3.960 0.004 0.000 0.174 83 G C -0.020 174.925 174.900 0.074 0.000 1.025 83 G CA 0.058 45.201 45.100 0.072 0.000 0.706 83 G HN 0.615 nan 8.290 nan 0.000 0.499 84 A N -0.331 122.538 122.820 0.082 0.000 2.324 84 A HA 0.856 5.179 4.320 0.004 0.000 0.330 84 A C 0.228 177.838 177.584 0.043 0.000 1.165 84 A CA -0.394 51.680 52.037 0.061 0.000 0.813 84 A CB 1.150 20.196 19.000 0.078 0.000 1.197 84 A HN 0.788 nan 8.150 nan 0.000 0.484 85 K N 1.433 121.849 120.400 0.027 0.000 2.383 85 K HA 0.419 4.742 4.320 0.004 0.000 0.286 85 K C -1.029 175.586 176.600 0.025 0.000 1.051 85 K CA 0.405 56.704 56.287 0.020 0.000 0.974 85 K CB 0.229 32.735 32.500 0.010 0.000 0.968 85 K HN 0.376 nan 8.250 nan 0.000 0.475 86 V N 5.113 125.042 119.914 0.026 0.000 2.588 86 V HA 0.371 4.494 4.120 0.004 0.000 0.304 86 V C -0.791 175.317 176.094 0.023 0.000 1.042 86 V CA -1.117 61.202 62.300 0.032 0.000 0.877 86 V CB 1.913 33.760 31.823 0.039 0.000 0.996 86 V HN 0.496 nan 8.190 nan 0.000 0.425 87 V N 6.982 126.912 119.914 0.027 0.000 2.333 87 V HA 0.366 4.489 4.120 0.004 0.000 0.274 87 V C -2.095 174.013 176.094 0.023 0.000 1.028 87 V CA -1.700 60.612 62.300 0.020 0.000 0.851 87 V CB 1.628 33.462 31.823 0.020 0.000 1.000 87 V HN 0.745 nan 8.190 nan 0.000 0.456 88 P HA 0.294 nan 4.420 nan 0.000 0.276 88 P C -0.904 176.402 177.300 0.010 0.000 1.230 88 P CA -0.148 62.961 63.100 0.014 0.000 0.776 88 P CB 1.194 32.895 31.700 0.003 0.000 0.888 89 L N 3.618 124.850 121.223 0.015 0.000 2.388 89 L HA 0.298 4.641 4.340 0.004 0.000 0.267 89 L C 0.182 177.054 176.870 0.003 0.000 0.995 89 L CA -0.632 54.211 54.840 0.005 0.000 0.864 89 L CB 0.997 43.061 42.059 0.008 0.000 1.216 89 L HN 0.243 nan 8.230 nan 0.000 0.430 90 N N 1.659 120.357 118.700 -0.004 0.000 2.431 90 N HA 0.040 4.783 4.740 0.004 0.000 0.265 90 N C 1.173 176.673 175.510 -0.018 0.000 1.184 90 N CA 0.069 53.117 53.050 -0.003 0.000 0.943 90 N CB 1.592 40.076 38.487 -0.005 0.000 1.080 90 N HN 0.568 nan 8.380 nan 0.000 0.477 91 T N -0.917 113.625 114.554 -0.021 0.000 3.065 91 T HA 0.203 4.555 4.350 0.004 0.000 0.252 91 T C 1.223 175.889 174.700 -0.056 0.000 1.099 91 T CA 0.290 62.361 62.100 -0.049 0.000 1.063 91 T CB 0.083 68.914 68.868 -0.061 0.000 0.948 91 T HN 0.604 nan 8.240 nan 0.000 0.506 92 G N 2.454 111.234 108.800 -0.033 0.000 2.565 92 G HA2 -0.347 3.616 3.960 0.004 0.000 0.295 92 G HA3 -0.347 3.616 3.960 0.004 0.000 0.295 92 G C 0.578 175.458 174.900 -0.035 0.000 1.165 92 G CA 0.400 45.483 45.100 -0.029 0.000 0.977 92 G HN 0.479 nan 8.290 nan 0.000 0.546 93 K N 1.060 121.435 120.400 -0.042 0.000 2.374 93 K HA 0.238 4.560 4.320 0.004 0.000 0.196 93 K C 0.701 177.259 176.600 -0.070 0.000 1.023 93 K CA 0.169 56.431 56.287 -0.041 0.000 1.103 93 K CB 0.436 32.920 32.500 -0.027 0.000 0.848 93 K HN 0.411 nan 8.250 nan 0.000 0.528 94 E N 0.283 120.416 120.200 -0.112 0.000 2.373 94 E HA -0.043 4.309 4.350 0.004 0.000 0.267 94 E C 0.253 176.723 176.600 -0.217 0.000 1.032 94 E CA -0.163 56.107 56.400 -0.216 0.000 0.889 94 E CB 0.601 30.128 29.700 -0.288 0.000 0.984 94 E HN 0.284 nan 8.360 nan 0.000 0.425 95 C N 4.344 123.482 119.300 -0.270 0.000 2.884 95 C HA 0.453 4.916 4.460 0.004 0.000 0.287 95 C C 0.021 174.985 174.990 -0.043 0.000 1.310 95 C CA -0.670 58.289 59.018 -0.099 0.000 1.725 95 C CB -1.661 26.087 27.740 0.013 0.000 2.060 95 C HN 0.671 nan 8.230 nan 0.000 0.618 96 H N -1.689 117.315 119.070 -0.110 0.000 3.064 96 H HA 0.538 5.096 4.556 0.004 0.000 0.352 96 H C -1.571 173.668 175.328 -0.147 0.000 1.260 96 H CA -1.016 54.955 56.048 -0.129 0.000 1.160 96 H CB 0.398 30.032 29.762 -0.213 0.000 1.879 96 H HN 0.088 nan 8.280 nan 0.000 0.544 97 L N 1.783 123.041 121.223 0.058 0.000 2.453 97 L HA 0.209 4.552 4.340 0.004 0.000 0.261 97 L C 0.075 177.012 176.870 0.111 0.000 1.179 97 L CA 0.077 54.945 54.840 0.047 0.000 0.813 97 L CB 0.661 42.763 42.059 0.071 0.000 1.110 97 L HN 0.753 nan 8.230 nan 0.000 0.466 98 D N 0.157 120.614 120.400 0.096 0.000 2.592 98 D HA 0.421 5.063 4.640 0.004 0.000 0.263 98 D C 0.272 176.661 176.300 0.147 0.000 1.132 98 D CA -0.377 53.723 54.000 0.166 0.000 0.996 98 D CB 1.400 42.305 40.800 0.176 0.000 1.442 98 D HN 0.400 nan 8.370 nan 0.000 0.486 99 A N -0.520 122.403 122.820 0.172 0.000 1.972 99 A HA -0.244 4.079 4.320 0.004 0.000 0.219 99 A C 1.945 179.589 177.584 0.101 0.000 1.169 99 A CA 1.874 53.978 52.037 0.113 0.000 0.635 99 A CB -1.354 17.706 19.000 0.100 0.000 0.810 99 A HN 0.793 nan 8.150 nan 0.000 0.446 100 H N 0.012 119.109 119.070 0.046 0.000 2.293 100 H HA -0.095 4.463 4.556 0.004 0.000 0.300 100 H C 1.886 177.242 175.328 0.047 0.000 1.082 100 H CA 1.890 57.949 56.048 0.019 0.000 1.308 100 H CB -0.175 29.626 29.762 0.066 0.000 1.375 100 H HN 0.427 nan 8.280 nan 0.000 0.495 101 L N 0.432 121.563 121.223 -0.154 0.000 2.093 101 L HA -0.146 4.197 4.340 0.004 0.000 0.208 101 L C 2.929 179.769 176.870 -0.052 0.000 1.085 101 L CA 0.762 55.511 54.840 -0.152 0.000 0.755 101 L CB -0.289 41.731 42.059 -0.066 0.000 0.904 101 L HN 0.153 nan 8.230 nan 0.000 0.435 102 V N 0.288 120.193 119.914 -0.015 0.000 2.358 102 V HA -0.188 3.934 4.120 0.004 0.000 0.246 102 V C 2.654 178.736 176.094 -0.019 0.000 1.047 102 V CA 1.937 64.241 62.300 0.006 0.000 1.035 102 V CB -1.235 30.607 31.823 0.032 0.000 0.658 102 V HN 0.565 nan 8.190 nan 0.000 0.452 103 G N -0.980 107.781 108.800 -0.065 0.000 2.440 103 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 103 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 103 G C 1.417 176.232 174.900 -0.142 0.000 1.154 103 G CA 0.923 45.954 45.100 -0.116 0.000 0.767 103 G HN 0.562 nan 8.290 nan 0.000 0.552 104 H N 0.676 119.705 119.070 -0.069 0.000 2.389 104 H HA 0.061 4.620 4.556 0.004 0.000 0.299 104 H C 2.938 178.237 175.328 -0.049 0.000 1.081 104 H CA 1.145 57.152 56.048 -0.068 0.000 1.345 104 H CB -0.438 29.249 29.762 -0.125 0.000 1.393 104 H HN 0.390 nan 8.280 nan 0.000 0.520 105 A N 1.164 124.024 122.820 0.067 0.000 1.933 105 A HA -0.097 4.226 4.320 0.004 0.000 0.218 105 A C 2.629 180.224 177.584 0.018 0.000 1.175 105 A CA 0.903 52.961 52.037 0.035 0.000 0.628 105 A CB -0.833 18.184 19.000 0.028 0.000 0.814 105 A HN 0.292 nan 8.150 nan 0.000 0.444 106 L N 0.032 121.258 121.223 0.005 0.000 2.275 106 L HA -0.181 4.162 4.340 0.004 0.000 0.215 106 L C 2.617 179.472 176.870 -0.024 0.000 1.119 106 L CA 1.495 56.327 54.840 -0.013 0.000 0.790 106 L CB -0.543 41.504 42.059 -0.020 0.000 0.919 106 L HN 0.721 nan 8.230 nan 0.000 0.443 107 E N -0.246 119.952 120.200 -0.003 0.000 2.274 107 E HA -0.201 4.152 4.350 0.004 0.000 0.194 107 E C 0.550 177.151 176.600 0.001 0.000 0.996 107 E CA 1.051 57.453 56.400 0.004 0.000 0.840 107 E CB -0.001 29.725 29.700 0.043 0.000 0.772 107 E HN 0.405 nan 8.360 nan 0.000 0.491 108 D N 0.699 121.102 120.400 0.005 0.000 2.340 108 D HA 0.235 4.878 4.640 0.004 0.000 0.217 108 D C -0.079 176.215 176.300 -0.010 0.000 1.081 108 D CA 0.172 54.172 54.000 0.000 0.000 0.842 108 D CB 0.377 41.181 40.800 0.006 0.000 0.934 108 D HN 0.182 nan 8.370 nan 0.000 0.511 109 L N 0.590 121.799 121.223 -0.023 0.000 2.334 109 L HA 0.329 4.671 4.340 0.004 0.000 0.276 109 L C 0.387 177.222 176.870 -0.057 0.000 1.014 109 L CA -0.865 53.956 54.840 -0.032 0.000 0.815 109 L CB 1.722 43.763 42.059 -0.030 0.000 1.268 109 L HN -0.270 nan 8.230 nan 0.000 0.428 110 N N 2.878 121.550 118.700 -0.047 0.000 2.555 110 N HA 0.179 4.922 4.740 0.004 0.000 0.244 110 N C 0.655 176.122 175.510 -0.071 0.000 1.114 110 N CA -0.009 53.006 53.050 -0.057 0.000 0.963 110 N CB 0.743 39.215 38.487 -0.024 0.000 1.276 110 N HN 0.605 nan 8.380 nan 0.000 0.510 111 L N 1.107 122.235 121.223 -0.158 0.000 2.362 111 L HA -0.043 4.300 4.340 0.004 0.000 0.219 111 L C 1.121 177.980 176.870 -0.017 0.000 1.134 111 L CA 0.654 55.404 54.840 -0.150 0.000 0.807 111 L CB 0.018 41.877 42.059 -0.333 0.000 0.927 111 L HN 0.331 nan 8.230 nan 0.000 0.447 112 D N -0.045 120.372 120.400 0.027 0.000 2.347 112 D HA -0.075 4.568 4.640 0.004 0.000 0.215 112 D C 1.227 177.562 176.300 0.059 0.000 0.976 112 D CA 0.778 54.846 54.000 0.113 0.000 0.884 112 D CB 0.282 41.166 40.800 0.140 0.000 0.915 112 D HN 0.288 nan 8.370 nan 0.000 0.526 113 E N 0.302 120.520 120.200 0.029 0.000 2.496 113 E HA 0.266 4.619 4.350 0.004 0.000 0.202 113 E C 0.091 176.704 176.600 0.021 0.000 1.021 113 E CA -0.167 56.248 56.400 0.024 0.000 1.015 113 E CB 1.075 30.783 29.700 0.015 0.000 1.102 113 E HN 0.305 nan 8.360 nan 0.000 0.452 114 I N 0.208 120.793 120.570 0.025 0.000 2.656 114 I HA 0.175 4.348 4.170 0.004 0.000 0.292 114 I C 0.410 176.546 176.117 0.032 0.000 1.144 114 I CA -0.440 60.870 61.300 0.017 0.000 1.038 114 I CB 2.331 40.327 38.000 -0.007 0.000 1.244 114 I HN -0.265 nan 8.210 nan 0.000 0.420 115 D N 4.588 125.011 120.400 0.037 0.000 2.431 115 D HA 0.282 4.925 4.640 0.004 0.000 0.235 115 D C 0.123 176.395 176.300 -0.047 0.000 0.980 115 D CA 1.005 55.036 54.000 0.051 0.000 0.912 115 D CB 0.704 41.628 40.800 0.208 0.000 1.056 115 D HN 0.197 nan 8.370 nan 0.000 0.494 116 L N 1.310 122.459 121.223 -0.124 0.000 2.365 116 L HA 0.451 4.793 4.340 0.004 0.000 0.273 116 L C -1.085 175.623 176.870 -0.270 0.000 1.000 116 L CA -0.998 53.700 54.840 -0.237 0.000 0.819 116 L CB 2.657 44.423 42.059 -0.488 0.000 1.284 116 L HN -0.128 nan 8.230 nan 0.000 0.418 117 L N 3.415 124.573 121.223 -0.109 0.000 2.325 117 L HA 0.542 4.885 4.340 0.004 0.000 0.281 117 L C -1.292 175.715 176.870 0.228 0.000 1.004 117 L CA 0.180 55.010 54.840 -0.016 0.000 0.823 117 L CB 1.001 43.104 42.059 0.074 0.000 1.236 117 L HN 0.270 nan 8.230 nan 0.000 0.415 118 F N 6.251 126.361 119.950 0.267 0.000 2.388 118 F HA 0.505 5.035 4.527 0.004 0.000 0.358 118 F C 0.123 176.083 175.800 0.267 0.000 1.122 118 F CA -0.854 57.363 58.000 0.362 0.000 1.056 118 F CB 1.183 40.277 39.000 0.158 0.000 1.155 118 F HN 0.264 nan 8.300 nan 0.000 0.461 119 I N 3.103 124.015 120.570 0.569 0.000 2.330 119 I HA 0.183 4.356 4.170 0.004 0.000 0.289 119 I C -0.196 176.139 176.117 0.363 0.000 1.001 119 I CA -0.502 61.010 61.300 0.354 0.000 1.193 119 I CB 1.625 39.782 38.000 0.262 0.000 1.345 119 I HN 0.614 nan 8.210 nan 0.000 0.461 120 E N 6.550 126.874 120.200 0.207 0.000 2.089 120 E HA 0.140 4.492 4.350 0.004 0.000 0.284 120 E C -0.348 176.333 176.600 0.135 0.000 1.023 120 E CA -0.499 55.995 56.400 0.156 0.000 0.819 120 E CB 0.699 30.430 29.700 0.050 0.000 1.076 120 E HN 0.489 nan 8.360 nan 0.000 0.396 121 N N 2.403 121.194 118.700 0.152 0.000 2.354 121 N HA 0.068 4.810 4.740 0.004 0.000 0.246 121 N C -0.565 174.993 175.510 0.079 0.000 1.285 121 N CA -0.233 52.885 53.050 0.114 0.000 0.925 121 N CB 0.977 39.536 38.487 0.121 0.000 1.174 121 N HN 0.198 nan 8.380 nan 0.000 0.478 122 V N 0.368 120.319 119.914 0.061 0.000 2.740 122 V HA 0.160 4.283 4.120 0.004 0.000 0.303 122 V C 1.320 177.436 176.094 0.035 0.000 1.054 122 V CA -0.573 61.750 62.300 0.038 0.000 1.106 122 V CB 0.428 32.263 31.823 0.020 0.000 0.957 122 V HN 0.710 nan 8.190 nan 0.000 0.486 123 G N 3.674 112.485 108.800 0.018 0.000 2.327 123 G HA2 0.307 4.269 3.960 0.004 0.000 0.278 123 G HA3 0.307 4.269 3.960 0.004 0.000 0.278 123 G C -0.012 174.888 174.900 0.000 0.000 1.145 123 G CA 0.112 45.215 45.100 0.005 0.000 1.097 123 G HN 0.713 nan 8.290 nan 0.000 0.430 124 N N 2.054 120.752 118.700 -0.004 0.000 3.186 124 N HA -0.016 4.727 4.740 0.004 0.000 0.230 124 N C 0.006 175.499 175.510 -0.029 0.000 1.062 124 N CA -0.609 52.438 53.050 -0.005 0.000 1.084 124 N CB 0.922 39.431 38.487 0.035 0.000 1.662 124 N HN 0.210 nan 8.380 nan 0.000 0.627 125 L N 3.398 124.565 121.223 -0.094 0.000 2.700 125 L HA 0.271 4.614 4.340 0.004 0.000 0.234 125 L C 0.988 177.835 176.870 -0.038 0.000 1.156 125 L CA 0.032 54.772 54.840 -0.166 0.000 0.946 125 L CB 0.029 41.759 42.059 -0.549 0.000 1.216 125 L HN 0.522 nan 8.230 nan 0.000 0.493 126 I N -0.630 119.962 120.570 0.036 0.000 4.300 126 I HA -0.068 4.105 4.170 0.004 0.000 0.234 126 I C 2.455 178.627 176.117 0.092 0.000 1.037 126 I CA 0.751 62.106 61.300 0.091 0.000 1.620 126 I CB -1.257 36.805 38.000 0.104 0.000 1.514 126 I HN 0.268 nan 8.210 nan 0.000 0.462 127 C N 0.633 120.003 119.300 0.117 0.000 2.446 127 C HA 0.101 4.564 4.460 0.004 0.000 0.279 127 C C -0.089 175.010 174.990 0.183 0.000 1.366 127 C CA 0.124 59.233 59.018 0.152 0.000 1.763 127 C CB -2.267 25.589 27.740 0.193 0.000 1.929 127 C HN 0.312 nan 8.230 nan 0.000 0.509 128 P HA -0.058 nan 4.420 nan 0.000 0.220 128 P C 1.815 179.197 177.300 0.136 0.000 1.144 128 P CA 2.536 65.737 63.100 0.169 0.000 0.800 128 P CB -0.205 31.568 31.700 0.121 0.000 0.772 129 A N -0.387 122.484 122.820 0.086 0.000 2.070 129 A HA -0.179 4.144 4.320 0.004 0.000 0.220 129 A C 1.810 179.384 177.584 -0.016 0.000 1.159 129 A CA 1.694 53.753 52.037 0.035 0.000 0.656 129 A CB -0.905 18.110 19.000 0.026 0.000 0.800 129 A HN 0.098 nan 8.150 nan 0.000 0.453 130 D N -1.792 118.580 120.400 -0.047 0.000 2.354 130 D HA 0.143 4.786 4.640 0.004 0.000 0.209 130 D C -0.689 175.286 176.300 -0.542 0.000 1.015 130 D CA 0.433 54.244 54.000 -0.315 0.000 0.867 130 D CB 0.107 40.623 40.800 -0.472 0.000 0.933 130 D HN 0.417 nan 8.370 nan 0.000 0.520 131 F N 1.445 121.339 119.950 -0.093 0.000 2.451 131 F HA 0.160 4.690 4.527 0.004 0.000 0.367 131 F C 0.337 176.126 175.800 -0.018 0.000 1.100 131 F CA -1.454 56.507 58.000 -0.066 0.000 1.171 131 F CB 0.795 39.737 39.000 -0.097 0.000 1.405 131 F HN -0.353 nan 8.300 nan 0.000 0.482 132 D N 2.804 123.244 120.400 0.067 0.000 2.487 132 D HA 0.011 4.653 4.640 0.004 0.000 0.243 132 D C 0.839 177.185 176.300 0.077 0.000 1.154 132 D CA 0.550 54.577 54.000 0.046 0.000 0.876 132 D CB 1.001 41.797 40.800 -0.007 0.000 1.161 132 D HN 0.526 nan 8.370 nan 0.000 0.478 133 L N 2.986 124.247 121.223 0.064 0.000 2.477 133 L HA 0.237 4.579 4.340 0.004 0.000 0.220 133 L C 1.672 178.552 176.870 0.017 0.000 1.106 133 L CA 0.377 55.255 54.840 0.064 0.000 0.851 133 L CB -0.177 41.927 42.059 0.075 0.000 0.994 133 L HN 0.765 nan 8.230 nan 0.000 0.462 134 G N 0.989 109.774 108.800 -0.026 0.000 2.135 134 G HA2 -0.220 3.742 3.960 0.004 0.000 0.183 134 G HA3 -0.220 3.742 3.960 0.004 0.000 0.183 134 G C 0.292 175.090 174.900 -0.169 0.000 1.004 134 G CA 0.138 45.187 45.100 -0.084 0.000 0.677 134 G HN 0.334 nan 8.290 nan 0.000 0.512 135 T N -3.081 111.384 114.554 -0.147 0.000 2.881 135 T HA 0.630 4.983 4.350 0.004 0.000 0.278 135 T C 1.166 175.668 174.700 -0.329 0.000 0.982 135 T CA 0.017 61.997 62.100 -0.199 0.000 0.989 135 T CB 1.309 70.139 68.868 -0.064 0.000 1.058 135 T HN 0.203 nan 8.240 nan 0.000 0.529 136 H N 0.005 118.949 119.070 -0.211 0.000 2.431 136 H HA 0.268 4.827 4.556 0.005 0.000 0.295 136 H C 0.310 175.505 175.328 -0.222 0.000 1.038 136 H CA 0.478 56.386 56.048 -0.232 0.000 1.360 136 H CB 0.344 29.914 29.762 -0.319 0.000 1.433 136 H HN 0.314 nan 8.280 nan 0.000 0.536 137 K N 1.116 121.408 120.400 -0.180 0.000 2.426 137 K HA 0.458 4.781 4.320 0.004 0.000 0.251 137 K C -0.359 176.258 176.600 0.028 0.000 0.941 137 K CA -0.590 55.679 56.287 -0.030 0.000 0.808 137 K CB 2.885 35.435 32.500 0.083 0.000 1.265 137 K HN 0.072 nan 8.250 nan 0.000 0.432 138 R N 1.518 122.054 120.500 0.061 0.000 2.494 138 R HA 0.581 4.923 4.340 0.004 0.000 0.305 138 R C -0.299 175.976 176.300 -0.042 0.000 0.959 138 R CA -0.510 55.593 56.100 0.006 0.000 0.864 138 R CB 1.229 31.530 30.300 0.003 0.000 1.159 138 R HN 0.470 nan 8.270 nan 0.000 0.446 139 I N 2.843 123.330 120.570 -0.140 0.000 2.436 139 I HA 0.339 4.512 4.170 0.004 0.000 0.289 139 I C -0.661 175.387 176.117 -0.116 0.000 1.010 139 I CA -1.087 60.083 61.300 -0.217 0.000 1.098 139 I CB 2.173 39.903 38.000 -0.450 0.000 1.266 139 I HN 0.208 nan 8.210 nan 0.000 0.434 140 V N 7.044 126.904 119.914 -0.091 0.000 2.357 140 V HA 0.334 4.457 4.120 0.004 0.000 0.284 140 V C -0.059 176.015 176.094 -0.033 0.000 1.018 140 V CA -0.696 61.580 62.300 -0.040 0.000 0.841 140 V CB 1.805 33.608 31.823 -0.034 0.000 0.991 140 V HN 0.397 nan 8.190 nan 0.000 0.437 141 V N 6.721 126.638 119.914 0.004 0.000 2.350 141 V HA 0.490 4.613 4.120 0.004 0.000 0.276 141 V C 0.168 176.259 176.094 -0.004 0.000 1.028 141 V CA -0.369 61.937 62.300 0.009 0.000 0.860 141 V CB 1.166 33.018 31.823 0.049 0.000 0.990 141 V HN 0.733 nan 8.190 nan 0.000 0.453 142 I N 2.587 123.150 120.570 -0.012 0.000 3.100 142 I HA 0.930 5.103 4.170 0.004 0.000 0.312 142 I C -0.035 176.078 176.117 -0.006 0.000 1.063 142 I CA -0.664 60.628 61.300 -0.013 0.000 1.031 142 I CB 2.193 40.186 38.000 -0.012 0.000 1.243 142 I HN 0.631 nan 8.210 nan 0.000 0.483 143 S N -0.443 115.255 115.700 -0.005 0.000 2.570 143 S HA 0.376 4.849 4.470 0.004 0.000 0.286 143 S C 0.729 175.331 174.600 0.002 0.000 1.099 143 S CA 0.131 58.331 58.200 -0.001 0.000 0.913 143 S CB 1.493 64.691 63.200 -0.004 0.000 1.085 143 S HN 0.894 nan 8.310 nan 0.000 0.480 144 T N -1.296 113.259 114.554 0.003 0.000 2.803 144 T HA -0.159 4.194 4.350 0.004 0.000 0.269 144 T C 1.807 176.510 174.700 0.005 0.000 1.052 144 T CA 1.985 64.088 62.100 0.005 0.000 1.136 144 T CB -1.604 67.266 68.868 0.004 0.000 0.864 144 T HN 0.983 nan 8.240 nan 0.000 0.467 145 T N -0.275 114.281 114.554 0.003 0.000 3.113 145 T HA 0.081 4.433 4.350 0.004 0.000 0.263 145 T C 1.498 176.200 174.700 0.005 0.000 1.143 145 T CA 0.803 62.904 62.100 0.002 0.000 1.090 145 T CB -0.441 68.426 68.868 -0.002 0.000 0.922 145 T HN 0.564 nan 8.240 nan 0.000 0.521 146 E N 1.005 121.209 120.200 0.008 0.000 2.481 146 E HA 0.408 4.760 4.350 0.004 0.000 0.195 146 E C 0.999 177.614 176.600 0.025 0.000 1.047 146 E CA 0.176 56.586 56.400 0.015 0.000 0.867 146 E CB -0.039 29.669 29.700 0.015 0.000 0.858 146 E HN 0.730 nan 8.360 nan 0.000 0.513 147 G N 2.048 110.860 108.800 0.019 0.000 2.650 147 G HA2 -0.170 3.793 3.960 0.004 0.000 0.686 147 G HA3 -0.170 3.793 3.960 0.004 0.000 0.686 147 G C -0.326 174.588 174.900 0.023 0.000 1.205 147 G CA -0.308 44.804 45.100 0.020 0.000 0.781 147 G HN 0.210 nan 8.290 nan 0.000 0.648 148 D N -0.490 119.919 120.400 0.016 0.000 2.349 148 D HA 0.115 4.758 4.640 0.004 0.000 0.224 148 D C 0.951 177.261 176.300 0.016 0.000 1.029 148 D CA 0.863 54.872 54.000 0.015 0.000 0.879 148 D CB 0.344 41.150 40.800 0.009 0.000 0.906 148 D HN 0.297 nan 8.370 nan 0.000 0.528 149 D N -0.253 120.158 120.400 0.019 0.000 2.339 149 D HA -0.000 4.642 4.640 0.004 0.000 0.217 149 D C 1.385 177.704 176.300 0.032 0.000 1.050 149 D CA 0.401 54.409 54.000 0.013 0.000 0.856 149 D CB 0.199 40.998 40.800 -0.000 0.000 0.922 149 D HN 0.137 nan 8.370 nan 0.000 0.518 150 T N 0.837 115.434 114.554 0.070 0.000 2.759 150 T HA -0.101 4.252 4.350 0.004 0.000 0.269 150 T C 2.140 176.971 174.700 0.218 0.000 1.042 150 T CA 0.716 62.914 62.100 0.163 0.000 1.140 150 T CB 0.044 68.984 68.868 0.120 0.000 0.864 150 T HN 0.204 nan 8.240 nan 0.000 0.455 151 I N 1.306 121.940 120.570 0.106 0.000 2.233 151 I HA -0.151 4.022 4.170 0.004 0.000 0.243 151 I C 2.778 178.932 176.117 0.062 0.000 1.093 151 I CA 1.413 62.764 61.300 0.086 0.000 1.380 151 I CB -0.364 37.660 38.000 0.040 0.000 1.067 151 I HN 0.432 nan 8.210 nan 0.000 0.413 152 E N 1.293 121.506 120.200 0.022 0.000 2.347 152 E HA -0.185 4.168 4.350 0.004 0.000 0.196 152 E C 1.828 178.393 176.600 -0.058 0.000 1.008 152 E CA 0.734 57.128 56.400 -0.010 0.000 0.852 152 E CB -0.186 29.506 29.700 -0.014 0.000 0.783 152 E HN 0.416 nan 8.360 nan 0.000 0.505 153 K N -0.045 120.288 120.400 -0.112 0.000 2.366 153 K HA -0.021 4.301 4.320 0.004 0.000 0.198 153 K C -0.056 176.205 176.600 -0.566 0.000 1.044 153 K CA 0.760 56.845 56.287 -0.338 0.000 0.973 153 K CB 0.090 32.324 32.500 -0.445 0.000 0.767 153 K HN 0.341 nan 8.250 nan 0.000 0.475 154 H N -0.735 118.336 119.070 0.002 0.000 2.535 154 H HA 0.112 4.670 4.556 0.004 0.000 0.232 154 H C -1.986 173.342 175.328 -0.000 0.000 1.405 154 H CA -1.418 54.632 56.048 0.003 0.000 1.224 154 H CB 0.702 30.468 29.762 0.007 0.000 1.763 154 H HN 0.042 nan 8.280 nan 0.000 0.529 155 P HA -0.130 nan 4.420 nan 0.000 0.218 155 P C 1.902 179.222 177.300 0.034 0.000 1.149 155 P CA 1.263 64.383 63.100 0.033 0.000 0.817 155 P CB 0.225 31.929 31.700 0.006 0.000 0.785 156 G N 0.829 109.652 108.800 0.039 0.000 2.514 156 G HA2 -0.209 3.754 3.960 0.004 0.000 0.217 156 G HA3 -0.209 3.754 3.960 0.004 0.000 0.217 156 G C 1.033 175.949 174.900 0.027 0.000 1.198 156 G CA 0.238 45.355 45.100 0.027 0.000 0.780 156 G HN 0.319 nan 8.290 nan 0.000 0.565 160 T N -1.129 113.422 114.554 -0.004 0.000 3.065 160 T HA 0.338 4.691 4.350 0.004 0.000 0.252 160 T C 0.823 175.520 174.700 -0.005 0.000 1.099 160 T CA 0.138 62.235 62.100 -0.005 0.000 1.063 160 T CB 0.161 69.026 68.868 -0.004 0.000 0.948 160 T HN 0.173 nan 8.240 nan 0.000 0.506 161 A N 1.436 124.248 122.820 -0.013 0.000 2.363 161 A HA 0.432 4.754 4.320 0.004 0.000 0.270 161 A C 0.842 178.413 177.584 -0.022 0.000 1.121 161 A CA -0.535 51.485 52.037 -0.029 0.000 0.800 161 A CB 0.376 19.345 19.000 -0.053 0.000 1.052 161 A HN 0.326 nan 8.150 nan 0.000 0.493 162 D N 0.432 120.827 120.400 -0.007 0.000 2.301 162 D HA 0.078 4.720 4.640 0.004 0.000 0.206 162 D C -0.180 176.031 176.300 -0.148 0.000 0.979 162 D CA 0.869 54.898 54.000 0.050 0.000 0.874 162 D CB 0.338 41.295 40.800 0.262 0.000 0.968 162 D HN 0.352 nan 8.370 nan 0.000 0.510 163 L N 1.033 122.046 121.223 -0.350 0.000 2.409 163 L HA 0.410 4.753 4.340 0.004 0.000 0.272 163 L C -1.465 175.217 176.870 -0.312 0.000 0.980 163 L CA -0.539 53.952 54.840 -0.583 0.000 0.826 163 L CB 2.046 43.377 42.059 -1.214 0.000 1.268 163 L HN -0.231 nan 8.230 nan 0.000 0.407 164 I N 5.822 126.257 120.570 -0.224 0.000 2.330 164 I HA 0.426 4.598 4.170 0.004 0.000 0.289 164 I C -0.689 175.352 176.117 -0.127 0.000 1.001 164 I CA -0.828 60.391 61.300 -0.136 0.000 1.193 164 I CB 1.714 39.664 38.000 -0.083 0.000 1.345 164 I HN 0.273 nan 8.210 nan 0.000 0.461 165 V N 7.818 127.672 119.914 -0.100 0.000 2.347 165 V HA 0.375 4.497 4.120 0.004 0.000 0.280 165 V C 0.157 176.229 176.094 -0.035 0.000 1.021 165 V CA -0.423 61.836 62.300 -0.069 0.000 0.847 165 V CB 1.546 33.337 31.823 -0.053 0.000 0.990 165 V HN 0.488 nan 8.190 nan 0.000 0.444 166 I N 5.457 126.010 120.570 -0.027 0.000 2.310 166 I HA 0.295 4.468 4.170 0.004 0.000 0.287 166 I C 0.625 176.739 176.117 -0.004 0.000 1.073 166 I CA 0.258 61.550 61.300 -0.013 0.000 1.216 166 I CB 0.161 38.154 38.000 -0.011 0.000 1.415 166 I HN 0.658 nan 8.210 nan 0.000 0.480 167 N N 5.214 123.914 118.700 -0.000 0.000 2.447 167 N HA 0.231 4.974 4.740 0.004 0.000 0.271 167 N C -0.225 175.288 175.510 0.004 0.000 1.226 167 N CA -0.555 52.499 53.050 0.006 0.000 0.980 167 N CB 0.697 39.189 38.487 0.008 0.000 1.206 167 N HN 0.431 nan 8.380 nan 0.000 0.558 168 K N 0.652 121.055 120.400 0.005 0.000 3.096 168 K HA -0.154 4.169 4.320 0.004 0.000 0.266 168 K C 1.175 177.777 176.600 0.003 0.000 1.043 168 K CA 0.519 56.807 56.287 0.002 0.000 0.758 168 K CB -1.897 30.602 32.500 -0.001 0.000 1.260 168 K HN 0.590 nan 8.250 nan 0.000 0.481 169 I N -1.321 119.253 120.570 0.006 0.000 2.423 169 I HA -0.255 3.918 4.170 0.004 0.000 0.254 169 I C 1.988 178.107 176.117 0.004 0.000 1.151 169 I CA 1.819 63.122 61.300 0.005 0.000 1.421 169 I CB -0.389 37.616 38.000 0.007 0.000 1.079 169 I HN 0.233 nan 8.210 nan 0.000 0.431 170 D N 2.256 122.659 120.400 0.004 0.000 2.263 170 D HA -0.195 4.448 4.640 0.004 0.000 0.208 170 D C 1.840 178.141 176.300 0.001 0.000 0.971 170 D CA 1.178 55.179 54.000 0.002 0.000 0.867 170 D CB -0.316 40.484 40.800 0.000 0.000 0.929 170 D HN 0.532 nan 8.370 nan 0.000 0.492 171 L N -0.097 121.126 121.223 0.000 0.000 2.640 171 L HA 0.326 4.669 4.340 0.004 0.000 0.230 171 L C 2.489 179.360 176.870 0.001 0.000 1.123 171 L CA 0.044 54.884 54.840 -0.000 0.000 0.900 171 L CB 0.144 42.202 42.059 -0.002 0.000 1.146 171 L HN -0.050 nan 8.230 nan 0.000 0.484 172 A N 0.712 123.533 122.820 0.002 0.000 1.883 172 A HA -0.234 4.089 4.320 0.004 0.000 0.217 172 A C 1.849 179.435 177.584 0.002 0.000 1.186 172 A CA 2.105 54.143 52.037 0.002 0.000 0.624 172 A CB -0.328 18.674 19.000 0.003 0.000 0.822 172 A HN 0.317 nan 8.150 nan 0.000 0.444 173 D N -0.098 120.303 120.400 0.002 0.000 2.144 173 D HA -0.008 4.635 4.640 0.004 0.000 0.200 173 D C 2.172 178.473 176.300 0.001 0.000 0.978 173 D CA 1.374 55.375 54.000 0.001 0.000 0.833 173 D CB -0.431 40.370 40.800 0.001 0.000 0.961 173 D HN 0.437 nan 8.370 nan 0.000 0.470 174 A N 0.573 123.393 122.820 0.001 0.000 1.972 174 A HA -0.121 4.201 4.320 0.004 0.000 0.219 174 A C 2.217 179.801 177.584 0.000 0.000 1.169 174 A CA 1.745 53.782 52.037 0.000 0.000 0.635 174 A CB -0.405 18.594 19.000 -0.001 0.000 0.810 174 A HN 0.253 nan 8.150 nan 0.000 0.446 175 V N -4.245 115.670 119.914 0.001 0.000 3.647 175 V HA 0.534 4.657 4.120 0.004 0.000 0.279 175 V C 1.341 177.436 176.094 0.003 0.000 1.314 175 V CA 0.547 62.848 62.300 0.002 0.000 1.125 175 V CB -0.808 31.016 31.823 0.002 0.000 0.907 175 V HN 1.440 nan 8.190 nan 0.000 0.434 176 G N 0.347 109.148 108.800 0.002 0.000 2.147 176 G HA2 -0.086 3.876 3.960 0.004 0.000 0.244 176 G HA3 -0.086 3.876 3.960 0.004 0.000 0.244 176 G C 0.290 175.191 174.900 0.003 0.000 1.005 176 G CA 0.257 45.359 45.100 0.002 0.000 0.713 176 G HN 1.622 nan 8.290 nan 0.000 0.515 177 A N 0.010 122.832 122.820 0.004 0.000 2.366 177 A HA 0.551 4.874 4.320 0.004 0.000 0.272 177 A C 0.242 177.828 177.584 0.004 0.000 1.135 177 A CA 0.211 52.251 52.037 0.004 0.000 0.804 177 A CB 0.626 19.629 19.000 0.005 0.000 1.064 177 A HN 0.368 nan 8.150 nan 0.000 0.499 178 D N 2.946 123.348 120.400 0.004 0.000 2.411 178 D HA 0.211 4.854 4.640 0.004 0.000 0.225 178 D C 1.285 177.587 176.300 0.003 0.000 1.156 178 D CA -0.429 53.573 54.000 0.003 0.000 0.874 178 D CB 0.341 41.142 40.800 0.002 0.000 1.034 178 D HN 0.468 nan 8.370 nan 0.000 0.502 179 I N 1.605 122.176 120.570 0.002 0.000 2.493 179 I HA -0.099 4.074 4.170 0.004 0.000 0.254 179 I C 2.013 178.130 176.117 0.001 0.000 1.160 179 I CA 0.643 61.944 61.300 0.002 0.000 1.445 179 I CB -0.008 37.993 38.000 0.002 0.000 1.086 179 I HN 0.167 nan 8.210 nan 0.000 0.433 180 K N 2.090 122.491 120.400 0.001 0.000 2.057 180 K HA -0.131 4.191 4.320 0.004 0.000 0.206 180 K C 1.474 178.074 176.600 -0.000 0.000 1.050 180 K CA 0.803 57.090 56.287 0.000 0.000 0.935 180 K CB 0.011 32.511 32.500 0.001 0.000 0.715 180 K HN 0.332 nan 8.250 nan 0.000 0.439 184 N N 1.800 120.498 118.700 -0.004 0.000 2.142 184 N HA -0.118 4.624 4.740 0.004 0.000 0.186 184 N C 1.102 176.610 175.510 -0.003 0.000 1.023 184 N CA 1.727 54.775 53.050 -0.003 0.000 0.852 184 N CB -0.290 38.195 38.487 -0.002 0.000 0.998 184 N HN 0.247 nan 8.380 nan 0.000 0.424 185 D N 0.962 121.361 120.400 -0.002 0.000 2.116 185 D HA -0.110 4.533 4.640 0.004 0.000 0.193 185 D C 1.818 178.118 176.300 -0.001 0.000 0.998 185 D CA 1.353 55.352 54.000 -0.000 0.000 0.836 185 D CB -0.368 40.434 40.800 0.003 0.000 0.951 185 D HN 0.243 nan 8.370 nan 0.000 0.449 186 A N 0.919 123.737 122.820 -0.003 0.000 1.877 186 A HA -0.215 4.108 4.320 0.004 0.000 0.216 186 A C 2.095 179.674 177.584 -0.010 0.000 1.186 186 A CA 1.658 53.691 52.037 -0.007 0.000 0.620 186 A CB -0.405 18.587 19.000 -0.014 0.000 0.822 186 A HN 0.155 nan 8.150 nan 0.000 0.443 187 K N -0.970 119.424 120.400 -0.009 0.000 2.097 187 K HA -0.112 4.210 4.320 0.004 0.000 0.205 187 K C 2.377 178.974 176.600 -0.005 0.000 1.050 187 K CA 1.326 57.608 56.287 -0.008 0.000 0.938 187 K CB -0.145 32.351 32.500 -0.007 0.000 0.718 187 K HN 0.483 nan 8.250 nan 0.000 0.442 188 R N 1.140 121.638 120.500 -0.004 0.000 2.081 188 R HA -0.085 4.258 4.340 0.004 0.000 0.235 188 R C 2.067 178.365 176.300 -0.003 0.000 1.131 188 R CA 1.328 57.425 56.100 -0.003 0.000 0.960 188 R CB -0.130 30.168 30.300 -0.003 0.000 0.856 188 R HN 0.122 nan 8.270 nan 0.000 0.436 189 I N 0.240 120.809 120.570 -0.003 0.000 2.406 189 I HA -0.125 4.048 4.170 0.004 0.000 0.249 189 I C 0.625 176.741 176.117 -0.003 0.000 1.122 189 I CA 0.622 61.920 61.300 -0.002 0.000 1.431 189 I CB 0.013 38.014 38.000 0.001 0.000 1.087 189 I HN 0.123 nan 8.210 nan 0.000 0.424 190 N N 0.335 119.032 118.700 -0.004 0.000 2.690 190 N HA 0.205 4.948 4.740 0.004 0.000 0.255 190 N C -2.159 173.348 175.510 -0.005 0.000 1.195 190 N CA -1.829 51.218 53.050 -0.005 0.000 0.790 190 N CB 1.107 39.589 38.487 -0.009 0.000 1.216 190 N HN -0.174 nan 8.380 nan 0.000 0.528 191 P HA 0.016 nan 4.420 nan 0.000 0.225 191 P C 0.192 177.494 177.300 0.004 0.000 1.148 191 P CA 0.957 64.057 63.100 -0.000 0.000 0.779 191 P CB 0.501 32.201 31.700 0.001 0.000 0.780 192 D N -1.040 119.363 120.400 0.006 0.000 2.346 192 D HA 0.100 4.743 4.640 0.004 0.000 0.206 192 D C 0.969 177.281 176.300 0.020 0.000 1.001 192 D CA 0.232 54.240 54.000 0.015 0.000 0.871 192 D CB -0.092 40.718 40.800 0.016 0.000 0.943 192 D HN 0.081 nan 8.370 nan 0.000 0.518 193 A N 1.041 123.863 122.820 0.003 0.000 2.371 193 A HA 0.236 4.559 4.320 0.004 0.000 0.257 193 A C 0.292 177.860 177.584 -0.026 0.000 1.089 193 A CA -0.266 51.762 52.037 -0.015 0.000 0.794 193 A CB 0.633 19.608 19.000 -0.042 0.000 1.029 193 A HN -0.062 nan 8.150 nan 0.000 0.488 194 E N 0.884 121.052 120.200 -0.054 0.000 2.338 194 E HA 0.436 4.789 4.350 0.004 0.000 0.272 194 E C -1.045 175.477 176.600 -0.129 0.000 1.029 194 E CA 0.069 56.423 56.400 -0.076 0.000 0.872 194 E CB 0.795 30.444 29.700 -0.084 0.000 1.015 194 E HN 0.329 nan 8.360 nan 0.000 0.417 195 V N 5.170 125.033 119.914 -0.084 0.000 2.531 195 V HA 0.422 4.544 4.120 0.004 0.000 0.301 195 V C -0.776 175.278 176.094 -0.067 0.000 1.034 195 V CA -0.871 61.380 62.300 -0.080 0.000 0.865 195 V CB 1.773 33.567 31.823 -0.048 0.000 0.995 195 V HN 0.544 nan 8.190 nan 0.000 0.424 196 V N 5.451 125.318 119.914 -0.077 0.000 2.540 196 V HA 0.483 4.606 4.120 0.004 0.000 0.302 196 V C -0.515 175.559 176.094 -0.034 0.000 1.035 196 V CA -0.722 61.545 62.300 -0.055 0.000 0.873 196 V CB 2.151 33.930 31.823 -0.073 0.000 0.992 196 V HN 0.540 nan 8.190 nan 0.000 0.428 197 L N 5.332 126.545 121.223 -0.016 0.000 2.276 197 L HA 0.565 4.908 4.340 0.004 0.000 0.286 197 L C -0.423 176.452 176.870 0.008 0.000 1.061 197 L CA 0.003 54.840 54.840 -0.005 0.000 0.807 197 L CB 1.118 43.177 42.059 -0.001 0.000 1.177 197 L HN 0.528 nan 8.230 nan 0.000 0.429 198 L N 3.150 124.381 121.223 0.013 0.000 2.401 198 L HA 0.602 4.944 4.340 0.004 0.000 0.266 198 L C -0.458 176.430 176.870 0.030 0.000 0.991 198 L CA 0.001 54.861 54.840 0.033 0.000 0.818 198 L CB 2.262 44.346 42.059 0.042 0.000 1.321 198 L HN 0.578 nan 8.230 nan 0.000 0.413 199 S N 4.119 119.842 115.700 0.038 0.000 2.605 199 S HA 0.486 4.959 4.470 0.004 0.000 0.308 199 S C 0.580 175.195 174.600 0.025 0.000 1.113 199 S CA -0.611 57.603 58.200 0.023 0.000 1.049 199 S CB 0.852 64.060 63.200 0.013 0.000 1.001 199 S HN 0.747 nan 8.310 nan 0.000 0.480 200 L N 4.529 125.757 121.223 0.009 0.000 2.478 200 L HA 0.175 4.518 4.340 0.004 0.000 0.223 200 L C 2.416 179.255 176.870 -0.052 0.000 1.140 200 L CA 0.503 55.329 54.840 -0.024 0.000 0.842 200 L CB -0.123 41.918 42.059 -0.031 0.000 0.953 200 L HN 0.680 nan 8.230 nan 0.000 0.452 201 K N 0.091 120.473 120.400 -0.029 0.000 2.021 201 K HA -0.059 4.264 4.320 0.004 0.000 0.205 201 K C 1.257 177.839 176.600 -0.029 0.000 1.047 201 K CA 1.280 57.549 56.287 -0.030 0.000 0.943 201 K CB 0.058 32.547 32.500 -0.018 0.000 0.725 201 K HN 0.310 nan 8.250 nan 0.000 0.439 205 G N 3.397 112.243 108.800 0.078 0.000 2.217 205 G HA2 -0.371 3.592 3.960 0.004 0.000 0.246 205 G HA3 -0.371 3.592 3.960 0.004 0.000 0.246 205 G C 0.487 175.434 174.900 0.078 0.000 0.990 205 G CA 0.340 45.476 45.100 0.059 0.000 0.627 205 G HN 0.567 nan 8.290 nan 0.000 0.522 206 F N 3.005 122.953 119.950 -0.003 0.000 2.171 206 F HA -0.026 4.504 4.527 0.004 0.000 0.300 206 F C 2.504 178.309 175.800 0.008 0.000 1.090 206 F CA 2.309 60.307 58.000 -0.004 0.000 1.293 206 F CB -0.084 38.911 39.000 -0.008 0.000 1.013 206 F HN 0.308 nan 8.300 nan 0.000 0.486 207 D N 0.404 120.812 120.400 0.012 0.000 2.158 207 D HA -0.259 4.383 4.640 0.004 0.000 0.197 207 D C 1.729 177.955 176.300 -0.123 0.000 0.995 207 D CA 1.718 55.682 54.000 -0.060 0.000 0.846 207 D CB -0.864 39.959 40.800 0.039 0.000 0.941 207 D HN 0.368 nan 8.370 nan 0.000 0.456 208 K N 0.305 120.656 120.400 -0.082 0.000 2.097 208 K HA -0.025 4.298 4.320 0.004 0.000 0.205 208 K C 2.426 178.975 176.600 -0.085 0.000 1.050 208 K CA 0.874 57.126 56.287 -0.057 0.000 0.938 208 K CB -0.021 32.462 32.500 -0.028 0.000 0.718 208 K HN 0.089 nan 8.250 nan 0.000 0.442 209 V N 1.767 121.569 119.914 -0.187 0.000 2.307 209 V HA -0.222 3.900 4.120 0.004 0.000 0.245 209 V C 2.227 178.185 176.094 -0.228 0.000 1.045 209 V CA 1.313 63.490 62.300 -0.205 0.000 1.024 209 V CB -0.395 31.272 31.823 -0.261 0.000 0.651 209 V HN 0.213 nan 8.190 nan 0.000 0.449 210 L N 0.256 121.204 121.223 -0.459 0.000 2.042 210 L HA -0.199 4.144 4.340 0.004 0.000 0.210 210 L C 2.405 179.201 176.870 -0.123 0.000 1.076 210 L CA 1.990 56.622 54.840 -0.347 0.000 0.749 210 L CB -0.578 41.222 42.059 -0.431 0.000 0.893 210 L HN 0.364 nan 8.230 nan 0.000 0.432 211 E N -1.319 118.835 120.200 -0.077 0.000 2.085 211 E HA -0.284 4.068 4.350 0.004 0.000 0.194 211 E C 2.025 178.641 176.600 0.027 0.000 0.994 211 E CA 1.620 58.015 56.400 -0.008 0.000 0.801 211 E CB -0.334 29.371 29.700 0.007 0.000 0.743 211 E HN 0.558 nan 8.360 nan 0.000 0.453 212 F N 1.337 121.239 119.950 -0.080 0.000 2.134 212 F HA -0.220 4.310 4.527 0.004 0.000 0.299 212 F C 1.899 177.688 175.800 -0.018 0.000 1.097 212 F CA 1.117 59.090 58.000 -0.044 0.000 1.264 212 F CB 0.033 38.997 39.000 -0.061 0.000 1.001 212 F HN -0.057 nan 8.300 nan 0.000 0.479 213 I N 0.747 121.290 120.570 -0.046 0.000 2.142 213 I HA -0.251 3.922 4.170 0.004 0.000 0.240 213 I C 2.308 178.365 176.117 -0.099 0.000 1.078 213 I CA 1.580 62.766 61.300 -0.191 0.000 1.343 213 I CB -1.527 36.313 38.000 -0.268 0.000 1.046 213 I HN 0.292 nan 8.210 nan 0.000 0.405 214 E N 0.910 121.079 120.200 -0.052 0.000 2.077 214 E HA -0.218 4.135 4.350 0.004 0.000 0.193 214 E C 2.192 178.785 176.600 -0.012 0.000 0.989 214 E CA 1.097 57.506 56.400 0.014 0.000 0.800 214 E CB -0.091 29.651 29.700 0.071 0.000 0.746 214 E HN 0.487 nan 8.360 nan 0.000 0.452 215 K N 0.591 120.952 120.400 -0.064 0.000 2.026 215 K HA -0.085 4.238 4.320 0.004 0.000 0.208 215 K C 2.424 178.944 176.600 -0.134 0.000 1.048 215 K CA 1.281 57.516 56.287 -0.086 0.000 0.929 215 K CB -0.077 32.366 32.500 -0.095 0.000 0.713 215 K HN -0.076 nan 8.250 nan 0.000 0.439 216 S N 0.708 116.266 115.700 -0.235 0.000 2.370 216 S HA -0.128 4.345 4.470 0.004 0.000 0.226 216 S C 2.081 176.612 174.600 -0.115 0.000 1.033 216 S CA 1.251 59.315 58.200 -0.226 0.000 1.011 216 S CB -0.224 62.818 63.200 -0.264 0.000 0.852 216 S HN 0.053 nan 8.310 nan 0.000 0.457 217 V N 1.833 121.727 119.914 -0.033 0.000 2.343 217 V HA -0.169 3.954 4.120 0.004 0.000 0.247 217 V C 2.147 178.208 176.094 -0.055 0.000 1.051 217 V CA 1.618 63.882 62.300 -0.060 0.000 1.036 217 V CB -0.505 31.265 31.823 -0.088 0.000 0.654 217 V HN 0.441 nan 8.190 nan 0.000 0.451 218 K N -0.231 120.156 120.400 -0.022 0.000 2.288 218 K HA -0.106 4.217 4.320 0.004 0.000 0.201 218 K C 1.814 178.393 176.600 -0.035 0.000 1.048 218 K CA 0.996 57.279 56.287 -0.007 0.000 0.956 218 K CB -0.070 32.438 32.500 0.012 0.000 0.746 218 K HN 0.539 nan 8.250 nan 0.000 0.461 219 E N 0.874 121.037 120.200 -0.062 0.000 2.489 219 E HA -0.035 4.317 4.350 0.004 0.000 0.193 219 E C 0.584 177.141 176.600 -0.072 0.000 1.057 219 E CA -0.117 56.245 56.400 -0.063 0.000 0.866 219 E CB 0.362 30.019 29.700 -0.073 0.000 0.916 219 E HN 0.127 nan 8.360 nan 0.000 0.500 220 V N 0.000 119.854 119.914 -0.100 0.000 2.409 220 V HA 0.000 4.123 4.120 0.004 0.000 0.244 220 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 220 V CB 0.000 31.683 31.823 -0.233 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556