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 1k0r_1_B DATA FIRST_RESID -4 DATA SEQUENCE VSRRHMNIDM AALHAIEVDR GISVNELLET IKSALLTAYR HTQGHQTDAR DATA SEQUENCE IEIDRKTGVV RVIARETDEA GNLISEWDDT PEGFGRIAAT TARQVMLQRF DATA SEQUENCE RDAEXXXXXX XXSTREGEIV AGVIQRDSRA NARGLVVVRI GTETKASEGV DATA SEQUENCE IPAAEQVPGE SYEHGNRLRC YVVGVTRGAR EPLITLSRTH PNLVRKLFSL DATA SEQUENCE EVPEIADGSV EIVAVAREAG HRSKIAVRSN VAGLNAKGAC IGPMGQRVRN DATA SEQUENCE VMSELSGEKI DIIDYDDDPA RFVANALSPA KVVSVSVIDQ TARAARVVVP DATA SEQUENCE DFQLSLAIGK EGQNARLAAR LTGWRIDIRG DAPP 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 -4 V HA 0.000 nan 4.120 nan 0.000 0.244 -4 V C 0.000 176.076 176.094 -0.030 0.000 1.182 -4 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 -4 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 -3 S N -0.125 115.553 115.700 -0.036 0.000 2.801 -3 S HA 0.499 4.969 4.470 -0.000 0.000 0.236 -3 S C 0.058 174.626 174.600 -0.052 0.000 0.852 -3 S CA -0.574 57.602 58.200 -0.039 0.000 1.089 -3 S CB -0.032 63.152 63.200 -0.027 0.000 1.376 -3 S HN 0.578 nan 8.310 nan 0.000 0.470 -2 R N 1.399 121.855 120.500 -0.075 0.000 2.694 -2 R HA 0.440 4.780 4.340 -0.000 0.000 0.268 -2 R C -0.011 176.213 176.300 -0.126 0.000 1.061 -2 R CA 0.048 56.088 56.100 -0.099 0.000 1.133 -2 R CB 0.511 30.733 30.300 -0.130 0.000 1.020 -2 R HN 0.384 nan 8.270 nan 0.000 0.475 -1 R N 1.306 121.740 120.500 -0.110 0.000 2.494 -1 R HA 0.263 4.603 4.340 -0.000 0.000 0.305 -1 R C -0.589 175.658 176.300 -0.089 0.000 0.959 -1 R CA -0.937 55.111 56.100 -0.087 0.000 0.864 -1 R CB 1.431 31.711 30.300 -0.033 0.000 1.159 -1 R HN 0.490 nan 8.270 nan 0.000 0.446 0 H N 3.354 122.410 119.070 -0.024 0.000 2.764 0 H HA 0.082 4.638 4.556 -0.000 0.000 0.341 0 H C 0.743 176.055 175.328 -0.027 0.000 1.072 0 H CA 0.446 56.477 56.048 -0.027 0.000 1.444 0 H CB 1.111 30.852 29.762 -0.035 0.000 1.458 0 H HN 0.386 nan 8.280 nan 0.000 0.572 1 M N 2.571 122.253 119.600 0.138 0.000 2.356 1 M HA 0.147 4.627 4.480 -0.000 0.000 0.262 1 M C -0.347 175.975 176.300 0.037 0.000 1.097 1 M CA 0.122 55.460 55.300 0.063 0.000 0.991 1 M CB -0.644 31.985 32.600 0.049 0.000 1.450 1 M HN 0.483 nan 8.290 nan 0.000 0.495 2 N N -0.655 118.061 118.700 0.026 0.000 2.825 2 N HA 0.493 5.232 4.740 -0.000 0.000 0.253 2 N C -0.945 174.508 175.510 -0.093 0.000 1.426 2 N CA -0.770 52.264 53.050 -0.028 0.000 0.851 2 N CB 2.116 40.591 38.487 -0.021 0.000 1.470 2 N HN -0.022 nan 8.380 nan 0.000 0.517 3 I N 0.924 121.427 120.570 -0.111 0.000 2.683 3 I HA -0.055 4.115 4.170 -0.000 0.000 0.286 3 I C 0.075 176.045 176.117 -0.245 0.000 1.175 3 I CA 0.516 61.723 61.300 -0.154 0.000 1.429 3 I CB 0.142 38.066 38.000 -0.126 0.000 1.371 3 I HN 0.502 nan 8.210 nan 0.000 0.569 4 D N 7.931 128.136 120.400 -0.325 0.000 2.416 4 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 4 D C 0.946 177.066 176.300 -0.301 0.000 1.250 4 D CA -0.185 53.546 54.000 -0.448 0.000 0.967 4 D CB 0.712 41.226 40.800 -0.476 0.000 1.059 4 D HN 0.330 nan 8.370 nan 0.000 0.512 5 M N 2.417 121.850 119.600 -0.279 0.000 2.229 5 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 5 M C 1.962 178.019 176.300 -0.405 0.000 1.063 5 M CA 0.663 55.748 55.300 -0.358 0.000 1.114 5 M CB -1.184 31.267 32.600 -0.248 0.000 1.387 5 M HN 0.478 nan 8.290 nan 0.000 0.420 6 A N 0.377 123.088 122.820 -0.182 0.000 1.902 6 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 6 A C 2.452 179.980 177.584 -0.092 0.000 1.181 6 A CA 2.096 54.098 52.037 -0.057 0.000 0.623 6 A CB -0.839 18.149 19.000 -0.021 0.000 0.818 6 A HN 0.464 nan 8.150 nan 0.000 0.443 7 A N -0.449 122.287 122.820 -0.141 0.000 1.930 7 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 7 A C 2.165 179.654 177.584 -0.158 0.000 1.175 7 A CA 1.325 53.279 52.037 -0.138 0.000 0.627 7 A CB -0.547 18.373 19.000 -0.133 0.000 0.815 7 A HN 0.461 nan 8.150 nan 0.000 0.443 8 L N -1.048 120.043 121.223 -0.219 0.000 2.042 8 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 8 L C 2.567 179.352 176.870 -0.142 0.000 1.076 8 L CA 1.311 56.023 54.840 -0.214 0.000 0.749 8 L CB -0.671 41.205 42.059 -0.305 0.000 0.893 8 L HN 0.480 nan 8.230 nan 0.000 0.432 9 H N -0.658 118.380 119.070 -0.054 0.000 2.462 9 H HA 0.004 4.560 4.556 -0.000 0.000 0.292 9 H C 2.235 177.537 175.328 -0.044 0.000 1.049 9 H CA 1.022 57.046 56.048 -0.041 0.000 1.334 9 H CB -0.207 29.533 29.762 -0.037 0.000 1.404 9 H HN 0.336 nan 8.280 nan 0.000 0.544 10 A N 1.727 124.568 122.820 0.035 0.000 1.902 10 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 10 A C 1.976 179.540 177.584 -0.034 0.000 1.181 10 A CA 1.306 53.328 52.037 -0.025 0.000 0.623 10 A CB -0.873 18.067 19.000 -0.100 0.000 0.818 10 A HN 0.472 nan 8.150 nan 0.000 0.443 11 I N -1.746 118.796 120.570 -0.046 0.000 3.585 11 I HA 0.417 4.587 4.170 -0.000 0.000 0.325 11 I C -0.109 176.044 176.117 0.061 0.000 1.370 11 I CA -0.399 60.912 61.300 0.018 0.000 1.298 11 I CB -0.244 37.770 38.000 0.024 0.000 1.387 11 I HN 0.090 nan 8.210 nan 0.000 0.466 12 E N 1.696 121.931 120.200 0.059 0.000 2.214 12 E HA 0.447 4.797 4.350 -0.000 0.000 0.274 12 E C 0.238 176.868 176.600 0.051 0.000 0.977 12 E CA -0.565 55.872 56.400 0.061 0.000 0.827 12 E CB 1.512 31.254 29.700 0.070 0.000 1.130 12 E HN 0.224 nan 8.360 nan 0.000 0.394 13 V N 4.161 124.100 119.914 0.042 0.000 5.702 13 V HA -0.216 3.904 4.120 -0.000 0.000 0.268 13 V C -1.114 175.004 176.094 0.039 0.000 0.689 13 V CA 1.645 63.965 62.300 0.033 0.000 0.965 13 V CB -1.324 30.513 31.823 0.023 0.000 1.107 13 V HN 0.794 nan 8.190 nan 0.000 0.434 14 D N 1.554 121.979 120.400 0.042 0.000 2.301 14 D HA 0.638 5.278 4.640 -0.000 0.000 0.187 14 D C 0.143 176.464 176.300 0.035 0.000 1.264 14 D CA 1.017 55.044 54.000 0.044 0.000 0.849 14 D CB 1.658 42.502 40.800 0.073 0.000 1.828 14 D HN 1.250 nan 8.370 nan 0.000 0.526 15 R N 1.102 121.613 120.500 0.018 0.000 4.134 15 R HA -0.032 4.308 4.340 -0.000 0.000 0.176 15 R C 1.178 177.483 176.300 0.008 0.000 0.242 15 R CA 0.925 57.029 56.100 0.008 0.000 0.716 15 R CB -1.872 nan 30.300 nan 0.000 1.039 15 R HN 0.890 nan 8.270 nan 0.000 0.539 16 G N 0.432 109.237 108.800 0.008 0.000 3.434 16 G HA2 0.479 4.439 3.960 -0.000 0.000 0.258 16 G HA3 0.479 4.439 3.960 -0.000 0.000 0.258 16 G C 0.390 175.297 174.900 0.012 0.000 1.128 16 G CA 0.420 45.524 45.100 0.007 0.000 0.792 16 G HN 0.755 nan 8.290 nan 0.000 0.539 17 I N 2.505 123.086 120.570 0.020 0.000 2.752 17 I HA 0.010 4.180 4.170 -0.000 0.000 0.286 17 I C 0.974 177.101 176.117 0.017 0.000 1.180 17 I CA 0.185 61.499 61.300 0.024 0.000 1.404 17 I CB -0.497 37.524 38.000 0.035 0.000 1.389 17 I HN -0.051 nan 8.210 nan 0.000 0.549 18 S N 5.612 121.321 115.700 0.014 0.000 2.641 18 S HA 0.117 4.587 4.470 -0.000 0.000 0.251 18 S C 1.437 176.044 174.600 0.012 0.000 1.332 18 S CA -0.597 57.609 58.200 0.010 0.000 0.968 18 S CB 0.859 64.063 63.200 0.008 0.000 0.987 18 S HN 0.503 nan 8.310 nan 0.000 0.587 19 V N 2.047 121.965 119.914 0.008 0.000 3.649 19 V HA 0.097 4.217 4.120 -0.000 0.000 0.275 19 V C 1.211 177.311 176.094 0.011 0.000 1.281 19 V CA 0.864 63.169 62.300 0.008 0.000 1.143 19 V CB -1.431 30.394 31.823 0.004 0.000 0.892 19 V HN 0.894 nan 8.190 nan 0.000 0.441 20 N N -0.875 117.831 118.700 0.011 0.000 2.149 20 N HA -0.071 4.669 4.740 -0.000 0.000 0.311 20 N C 0.623 176.139 175.510 0.009 0.000 1.063 20 N CA -0.031 53.026 53.050 0.012 0.000 0.690 20 N CB 0.058 38.550 38.487 0.007 0.000 1.958 20 N HN 0.309 nan 8.380 nan 0.000 0.766 21 E N 1.621 121.825 120.200 0.007 0.000 1.909 21 E HA 0.228 4.578 4.350 -0.000 0.000 0.253 21 E C 0.269 176.872 176.600 0.006 0.000 1.268 21 E CA 0.109 56.511 56.400 0.005 0.000 0.999 21 E CB -0.199 29.503 29.700 0.004 0.000 1.072 21 E HN 0.487 nan 8.360 nan 0.000 0.428 22 L N 3.480 124.705 121.223 0.002 0.000 2.304 22 L HA 0.220 4.560 4.340 -0.000 0.000 0.247 22 L C 0.820 177.682 176.870 -0.012 0.000 1.110 22 L CA 0.349 55.188 54.840 -0.002 0.000 1.249 22 L CB -0.269 41.791 42.059 0.001 0.000 2.495 22 L HN 0.539 nan 8.230 nan 0.000 0.543 23 L N 0.173 121.389 121.223 -0.013 0.000 2.270 23 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 23 L C 2.137 178.999 176.870 -0.013 0.000 1.104 23 L CA 0.407 55.236 54.840 -0.019 0.000 0.804 23 L CB -0.205 41.843 42.059 -0.018 0.000 0.937 23 L HN 0.238 nan 8.230 nan 0.000 0.450 24 E N -0.379 119.816 120.200 -0.008 0.000 2.051 24 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 24 E C 2.173 178.770 176.600 -0.005 0.000 0.991 24 E CA 1.816 58.213 56.400 -0.006 0.000 0.799 24 E CB -0.507 29.190 29.700 -0.004 0.000 0.748 24 E HN 0.280 nan 8.360 nan 0.000 0.449 25 T N 0.659 115.210 114.554 -0.005 0.000 2.788 25 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 25 T C 2.011 176.707 174.700 -0.007 0.000 1.044 25 T CA 0.932 63.030 62.100 -0.004 0.000 1.139 25 T CB -0.167 68.699 68.868 -0.002 0.000 0.867 25 T HN 0.061 nan 8.240 nan 0.000 0.454 26 I N 0.085 120.647 120.570 -0.013 0.000 2.353 26 I HA -0.084 4.085 4.170 -0.000 0.000 0.248 26 I C 2.727 178.837 176.117 -0.011 0.000 1.119 26 I CA 1.145 62.433 61.300 -0.021 0.000 1.417 26 I CB -0.273 37.707 38.000 -0.034 0.000 1.078 26 I HN 0.215 nan 8.210 nan 0.000 0.421 27 K N 0.634 121.031 120.400 -0.005 0.000 2.063 27 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 27 K C 2.327 178.936 176.600 0.015 0.000 1.048 27 K CA 1.732 58.022 56.287 0.006 0.000 0.928 27 K CB -0.158 32.340 32.500 -0.003 0.000 0.713 27 K HN 0.206 nan 8.250 nan 0.000 0.442 28 S N 0.978 116.682 115.700 0.007 0.000 2.356 28 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 28 S C 2.168 176.775 174.600 0.012 0.000 1.032 28 S CA 1.311 59.516 58.200 0.009 0.000 1.005 28 S CB -0.279 62.923 63.200 0.004 0.000 0.867 28 S HN 0.446 nan 8.310 nan 0.000 0.449 29 A N 1.430 124.254 122.820 0.007 0.000 1.902 29 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 29 A C 2.126 179.723 177.584 0.021 0.000 1.181 29 A CA 1.195 53.234 52.037 0.004 0.000 0.623 29 A CB -0.740 18.255 19.000 -0.008 0.000 0.818 29 A HN 0.456 nan 8.150 nan 0.000 0.443 30 L N -1.144 120.104 121.223 0.042 0.000 2.141 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 30 L C 2.484 179.495 176.870 0.234 0.000 1.094 30 L CA 0.768 55.687 54.840 0.131 0.000 0.763 30 L CB -0.433 41.707 42.059 0.136 0.000 0.908 30 L HN 0.442 nan 8.230 nan 0.000 0.437 31 L N -0.023 121.275 121.223 0.126 0.000 2.093 31 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 31 L C 2.703 179.622 176.870 0.083 0.000 1.085 31 L CA 2.414 57.327 54.840 0.120 0.000 0.755 31 L CB -0.779 41.314 42.059 0.056 0.000 0.904 31 L HN 0.412 nan 8.230 nan 0.000 0.435 32 T N -3.306 111.240 114.554 -0.012 0.000 2.821 32 T HA -0.056 4.293 4.350 -0.000 0.000 0.267 32 T C 1.915 176.415 174.700 -0.333 0.000 1.046 32 T CA 0.933 62.914 62.100 -0.200 0.000 1.139 32 T CB -0.790 67.986 68.868 -0.153 0.000 0.871 32 T HN 0.321 nan 8.240 nan 0.000 0.454 33 A N 0.486 123.280 122.820 -0.042 0.000 1.930 33 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 33 A C 2.182 179.877 177.584 0.185 0.000 1.175 33 A CA 1.506 53.593 52.037 0.084 0.000 0.627 33 A CB -1.205 17.895 19.000 0.167 0.000 0.815 33 A HN 0.641 nan 8.150 nan 0.000 0.443 34 Y N 0.683 121.056 120.300 0.121 0.000 2.200 34 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 34 Y C 1.964 177.879 175.900 0.024 0.000 1.137 34 Y CA 1.691 59.816 58.100 0.042 0.000 1.163 34 Y CB -0.265 38.152 38.460 -0.072 0.000 0.988 34 Y HN 0.232 nan 8.280 nan 0.000 0.518 35 R N -0.348 120.056 120.500 -0.160 0.000 2.346 35 R HA -0.006 4.334 4.340 -0.000 0.000 0.208 35 R C 0.476 176.669 176.300 -0.178 0.000 1.052 35 R CA 0.745 56.732 56.100 -0.189 0.000 1.116 35 R CB -0.434 29.829 30.300 -0.061 0.000 1.003 35 R HN 0.647 nan 8.270 nan 0.000 0.482 36 H N -2.496 116.455 119.070 -0.198 0.000 3.440 36 H HA 0.069 4.625 4.556 -0.000 0.000 0.259 36 H C 0.400 175.624 175.328 -0.172 0.000 1.120 36 H CA -0.273 55.659 56.048 -0.194 0.000 1.191 36 H CB 1.234 30.950 29.762 -0.077 0.000 1.537 36 H HN -0.034 nan 8.280 nan 0.000 0.547 37 T N 1.570 116.111 114.554 -0.022 0.000 2.904 37 T HA 0.048 4.398 4.350 -0.000 0.000 0.290 37 T C 0.114 174.795 174.700 -0.032 0.000 1.018 37 T CA -0.925 61.172 62.100 -0.006 0.000 1.075 37 T CB 1.069 69.961 68.868 0.039 0.000 0.986 37 T HN 0.362 nan 8.240 nan 0.000 0.523 38 Q N 2.331 122.135 119.800 0.007 0.000 2.263 38 Q HA 0.346 4.686 4.340 -0.000 0.000 0.289 38 Q C 0.956 176.993 176.000 0.062 0.000 1.061 38 Q CA 0.221 56.045 55.803 0.034 0.000 0.927 38 Q CB -0.051 28.705 28.738 0.031 0.000 1.154 38 Q HN 1.089 nan 8.270 nan 0.000 0.378 39 G N 2.074 110.943 108.800 0.116 0.000 2.132 39 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 39 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 39 G C 0.035 174.957 174.900 0.038 0.000 0.989 39 G CA 0.077 45.226 45.100 0.083 0.000 0.676 39 G HN 1.134 nan 8.290 nan 0.000 0.522 40 H N 0.317 119.277 119.070 -0.183 0.000 3.001 40 H HA 0.448 5.004 4.556 -0.000 0.000 0.334 40 H C -0.198 175.013 175.328 -0.195 0.000 1.034 40 H CA 0.301 56.100 56.048 -0.415 0.000 1.420 40 H CB 0.749 30.247 29.762 -0.440 0.000 1.405 40 H HN 0.291 nan 8.280 nan 0.000 0.593 41 Q N 3.521 123.195 119.800 -0.210 0.000 2.333 41 Q HA 0.211 4.551 4.340 -0.000 0.000 0.265 41 Q C 0.434 176.448 176.000 0.024 0.000 0.989 41 Q CA -0.696 55.083 55.803 -0.040 0.000 0.842 41 Q CB 2.017 30.854 28.738 0.165 0.000 1.262 41 Q HN 0.902 nan 8.270 nan 0.000 0.451 42 T N -1.355 113.166 114.554 -0.055 0.000 2.726 42 T HA 0.118 4.468 4.350 -0.000 0.000 0.294 42 T C -0.056 174.652 174.700 0.014 0.000 1.013 42 T CA -0.405 61.698 62.100 0.006 0.000 0.996 42 T CB 0.276 69.136 68.868 -0.012 0.000 1.016 42 T HN 0.612 nan 8.240 nan 0.000 0.529 43 D N -0.841 119.564 120.400 0.008 0.000 2.746 43 D HA -0.012 4.628 4.640 -0.000 0.000 0.241 43 D C -0.276 175.976 176.300 -0.080 0.000 1.140 43 D CA 1.132 55.116 54.000 -0.025 0.000 0.707 43 D CB -1.712 39.076 40.800 -0.019 0.000 1.034 43 D HN 1.058 nan 8.370 nan 0.000 0.423 44 A N 0.922 123.702 122.820 -0.067 0.000 2.475 44 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 44 A C 0.068 177.562 177.584 -0.151 0.000 1.059 44 A CA -1.014 50.924 52.037 -0.165 0.000 0.710 44 A CB 1.821 20.721 19.000 -0.167 0.000 1.288 44 A HN 0.238 nan 8.150 nan 0.000 0.408 45 R N 1.308 121.685 120.500 -0.204 0.000 2.803 45 R HA 0.767 5.106 4.340 -0.000 0.000 0.276 45 R C -1.298 174.893 176.300 -0.182 0.000 0.978 45 R CA -0.784 55.225 56.100 -0.151 0.000 0.939 45 R CB 1.138 31.370 30.300 -0.113 0.000 1.179 45 R HN 0.407 nan 8.270 nan 0.000 0.472 46 I N 1.571 122.070 120.570 -0.117 0.000 2.331 46 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 46 I C 0.041 176.120 176.117 -0.064 0.000 0.998 46 I CA -0.342 60.904 61.300 -0.092 0.000 1.267 46 I CB 1.194 39.180 38.000 -0.023 0.000 1.386 46 I HN 0.799 nan 8.210 nan 0.000 0.476 47 E N 6.877 127.039 120.200 -0.063 0.000 2.199 47 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 47 E C -1.450 175.136 176.600 -0.023 0.000 0.899 47 E CA -0.595 55.778 56.400 -0.045 0.000 0.772 47 E CB 1.975 31.641 29.700 -0.057 0.000 1.155 47 E HN 0.486 nan 8.360 nan 0.000 0.408 48 I N 3.329 123.889 120.570 -0.017 0.000 2.478 48 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 48 I C -0.647 175.463 176.117 -0.012 0.000 1.042 48 I CA -0.946 60.346 61.300 -0.012 0.000 1.067 48 I CB 1.784 39.775 38.000 -0.015 0.000 1.233 48 I HN 0.520 nan 8.210 nan 0.000 0.431 49 D N 6.419 126.813 120.400 -0.010 0.000 2.346 49 D HA 0.078 4.718 4.640 -0.000 0.000 0.260 49 D C 1.190 177.488 176.300 -0.004 0.000 1.252 49 D CA 0.262 54.259 54.000 -0.006 0.000 0.895 49 D CB 1.046 41.844 40.800 -0.004 0.000 1.097 49 D HN 0.477 nan 8.370 nan 0.000 0.489 50 R N 2.737 123.240 120.500 0.004 0.000 2.127 50 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 50 R C 1.659 177.980 176.300 0.036 0.000 1.134 50 R CA 0.904 57.016 56.100 0.020 0.000 0.975 50 R CB 0.312 30.630 30.300 0.030 0.000 0.865 50 R HN 0.357 nan 8.270 nan 0.000 0.447 51 K N -0.608 119.807 120.400 0.026 0.000 2.116 51 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 51 K C 1.978 178.590 176.600 0.020 0.000 1.052 51 K CA 1.691 57.997 56.287 0.031 0.000 0.952 51 K CB -0.007 32.504 32.500 0.018 0.000 0.729 51 K HN 0.320 nan 8.250 nan 0.000 0.446 52 T N -3.851 110.705 114.554 0.004 0.000 2.990 52 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 52 T C 1.362 176.046 174.700 -0.027 0.000 1.041 52 T CA 0.678 62.774 62.100 -0.006 0.000 1.010 52 T CB 0.467 69.335 68.868 -0.002 0.000 1.003 52 T HN 0.256 nan 8.240 nan 0.000 0.499 53 G N 1.186 109.966 108.800 -0.033 0.000 2.148 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 53 G C 0.066 174.943 174.900 -0.039 0.000 0.981 53 G CA 0.061 45.127 45.100 -0.057 0.000 0.670 53 G HN 0.716 nan 8.290 nan 0.000 0.528 54 V N 0.564 120.467 119.914 -0.017 0.000 2.614 54 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 54 V C 0.859 176.959 176.094 0.009 0.000 1.049 54 V CA -0.382 61.918 62.300 0.000 0.000 1.038 54 V CB 1.707 33.534 31.823 0.007 0.000 0.980 54 V HN 0.255 nan 8.190 nan 0.000 0.481 55 V N 6.322 126.258 119.914 0.036 0.000 2.581 55 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 55 V C -0.078 176.065 176.094 0.081 0.000 1.041 55 V CA -0.776 61.564 62.300 0.067 0.000 0.907 55 V CB 1.869 33.763 31.823 0.118 0.000 0.994 55 V HN 1.056 nan 8.190 nan 0.000 0.442 56 R N 2.466 122.979 120.500 0.022 0.000 2.651 56 R HA 0.812 5.152 4.340 -0.000 0.000 0.278 56 R C -2.021 174.186 176.300 -0.154 0.000 1.010 56 R CA -0.828 55.242 56.100 -0.050 0.000 0.896 56 R CB 1.900 32.168 30.300 -0.053 0.000 1.211 56 R HN 0.309 nan 8.270 nan 0.000 0.456 57 V N 4.404 124.138 119.914 -0.299 0.000 2.350 57 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 57 V C 0.120 175.949 176.094 -0.442 0.000 1.028 57 V CA -0.564 61.442 62.300 -0.490 0.000 0.860 57 V CB 1.089 32.368 31.823 -0.906 0.000 0.990 57 V HN 0.648 nan 8.190 nan 0.000 0.453 58 I N 4.722 125.059 120.570 -0.389 0.000 2.307 58 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 58 I C 0.728 176.532 176.117 -0.522 0.000 1.021 58 I CA -0.258 60.810 61.300 -0.387 0.000 1.224 58 I CB 1.378 39.228 38.000 -0.251 0.000 1.376 58 I HN 0.663 nan 8.210 nan 0.000 0.470 59 A N 7.601 129.924 122.820 -0.829 0.000 2.363 59 A HA 0.661 4.981 4.320 -0.000 0.000 0.270 59 A C 0.232 177.210 177.584 -1.010 0.000 1.121 59 A CA -0.212 51.192 52.037 -1.056 0.000 0.800 59 A CB 0.517 18.493 19.000 -1.707 0.000 1.052 59 A HN 0.859 nan 8.150 nan 0.000 0.493 60 R N 0.833 121.003 120.500 -0.551 0.000 3.096 60 R HA 0.711 5.051 4.340 -0.000 0.000 0.138 60 R C -0.686 175.567 176.300 -0.077 0.000 1.088 60 R CA -0.629 55.320 56.100 -0.253 0.000 0.652 60 R CB 0.584 30.794 30.300 -0.149 0.000 1.179 60 R HN 0.591 nan 8.270 nan 0.000 0.404 61 E N -0.251 119.943 120.200 -0.009 0.000 3.008 61 E HA 0.037 4.386 4.350 -0.000 0.000 0.131 61 E C -1.447 175.164 176.600 0.019 0.000 0.872 61 E CA -0.049 56.375 56.400 0.039 0.000 1.451 61 E CB 1.473 31.229 29.700 0.093 0.000 0.975 61 E HN 0.328 nan 8.360 nan 0.000 0.404 62 T N 1.234 115.786 114.554 -0.004 0.000 2.871 62 T HA 0.118 4.468 4.350 -0.000 0.000 0.296 62 T C 0.037 174.739 174.700 0.003 0.000 0.998 62 T CA 1.090 63.188 62.100 -0.003 0.000 1.162 62 T CB 0.264 69.123 68.868 -0.015 0.000 0.947 62 T HN 0.317 nan 8.240 nan 0.000 0.536 63 D N 1.099 121.503 120.400 0.007 0.000 2.912 63 D HA 0.272 4.912 4.640 -0.000 0.000 0.297 63 D C 0.264 176.569 176.300 0.008 0.000 1.636 63 D CA 0.664 54.669 54.000 0.008 0.000 0.868 63 D CB -1.301 39.506 40.800 0.012 0.000 1.484 63 D HN 1.020 nan 8.370 nan 0.000 0.423 64 E N -0.142 120.062 120.200 0.006 0.000 8.959 64 E HA 0.326 4.676 4.350 -0.000 0.000 0.409 64 E C 0.850 177.454 176.600 0.007 0.000 1.446 64 E CA 1.096 57.499 56.400 0.006 0.000 2.542 64 E CB -1.888 nan 29.700 nan 0.000 1.118 64 E HN 1.749 nan 8.360 nan 0.000 0.379 65 A N -1.582 121.242 122.820 0.006 0.000 2.822 65 A HA 0.334 4.654 4.320 -0.000 0.000 0.287 65 A C 1.543 179.131 177.584 0.007 0.000 1.479 65 A CA 2.455 54.496 52.037 0.007 0.000 0.779 65 A CB -1.999 17.006 19.000 0.007 0.000 1.022 65 A HN 2.739 nan 8.150 nan 0.000 0.532 66 G N -1.888 106.916 108.800 0.007 0.000 2.619 66 G HA2 0.550 4.510 3.960 -0.000 0.000 0.146 66 G HA3 0.550 4.510 3.960 -0.000 0.000 0.146 66 G C 0.090 174.994 174.900 0.006 0.000 1.192 66 G CA 0.835 45.940 45.100 0.008 0.000 1.063 66 G HN 0.858 nan 8.290 nan 0.000 0.538 67 N N -2.923 115.782 118.700 0.007 0.000 2.451 67 N HA 0.368 5.108 4.740 -0.000 0.000 0.308 67 N C -0.180 175.333 175.510 0.004 0.000 0.699 67 N CA 1.267 54.319 53.050 0.005 0.000 1.060 67 N CB 0.431 38.921 38.487 0.005 0.000 1.865 67 N HN 1.537 nan 8.380 nan 0.000 1.333 68 L N 1.162 122.391 121.223 0.009 0.000 2.466 68 L HA 0.839 5.179 4.340 -0.000 0.000 0.258 68 L C -1.225 175.659 176.870 0.023 0.000 0.973 68 L CA -0.760 54.087 54.840 0.011 0.000 0.826 68 L CB 1.315 nan 42.059 nan 0.000 1.372 68 L HN 0.011 nan 8.230 nan 0.000 0.409 69 I N 0.595 121.184 120.570 0.032 0.000 2.689 69 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 69 I C 0.923 177.095 176.117 0.093 0.000 1.059 69 I CA -0.901 60.435 61.300 0.060 0.000 1.055 69 I CB 2.007 40.050 38.000 0.073 0.000 1.243 69 I HN 0.854 nan 8.210 nan 0.000 0.425 70 S N 3.141 118.916 115.700 0.125 0.000 2.817 70 S HA -0.071 4.399 4.470 -0.000 0.000 0.333 70 S C -0.174 174.594 174.600 0.281 0.000 1.227 70 S CA 0.479 58.786 58.200 0.178 0.000 1.027 70 S CB -0.199 63.105 63.200 0.173 0.000 0.732 70 S HN 0.562 nan 8.310 nan 0.000 0.499 71 E N 3.425 123.759 120.200 0.225 0.000 2.212 71 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 71 E C -0.743 176.035 176.600 0.297 0.000 0.902 71 E CA -0.747 55.741 56.400 0.146 0.000 0.779 71 E CB 1.326 31.027 29.700 0.002 0.000 1.172 71 E HN 0.757 nan 8.360 nan 0.000 0.409 72 W N 0.879 122.161 121.300 -0.030 0.000 3.137 72 W HA 0.371 5.031 4.660 -0.000 0.000 0.324 72 W C -1.354 175.138 176.519 -0.046 0.000 1.253 72 W CA -0.929 56.398 57.345 -0.031 0.000 1.183 72 W CB 0.580 30.027 29.460 -0.022 0.000 1.424 72 W HN 0.198 nan 8.180 nan 0.000 0.566 73 D N 1.757 122.212 120.400 0.091 0.000 2.325 73 D HA 0.071 4.711 4.640 -0.000 0.000 0.251 73 D C -0.599 175.711 176.300 0.018 0.000 1.196 73 D CA 0.482 54.459 54.000 -0.039 0.000 0.866 73 D CB 1.123 41.929 40.800 0.010 0.000 1.101 73 D HN 0.602 nan 8.370 nan 0.000 0.476 74 D N 2.441 122.744 120.400 -0.160 0.000 2.670 74 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 74 D C -0.522 175.712 176.300 -0.110 0.000 1.286 74 D CA -0.287 53.695 54.000 -0.031 0.000 0.830 74 D CB 0.263 41.049 40.800 -0.023 0.000 1.065 74 D HN 0.145 nan 8.370 nan 0.000 0.486 75 T N 2.278 116.732 114.554 -0.166 0.000 2.829 75 T HA 0.151 4.501 4.350 -0.000 0.000 0.293 75 T C -2.182 172.448 174.700 -0.117 0.000 0.970 75 T CA -0.725 61.230 62.100 -0.242 0.000 1.168 75 T CB 0.954 69.743 68.868 -0.133 0.000 0.911 75 T HN 0.148 nan 8.240 nan 0.000 0.535 76 P HA 0.125 nan 4.420 nan 0.000 0.269 76 P C 0.103 177.469 177.300 0.110 0.000 1.215 76 P CA -0.337 62.775 63.100 0.020 0.000 0.780 76 P CB 0.485 32.222 31.700 0.062 0.000 0.898 77 E N 0.728 120.996 120.200 0.112 0.000 2.360 77 E HA 0.282 4.632 4.350 -0.000 0.000 0.269 77 E C 1.074 177.762 176.600 0.146 0.000 1.022 77 E CA 0.537 57.004 56.400 0.111 0.000 0.887 77 E CB -0.043 29.706 29.700 0.081 0.000 0.990 77 E HN 0.766 nan 8.360 nan 0.000 0.426 78 G N 2.806 111.686 108.800 0.135 0.000 2.148 78 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 78 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 78 G C 0.436 175.434 174.900 0.163 0.000 0.981 78 G CA 0.265 45.438 45.100 0.122 0.000 0.670 78 G HN 0.611 nan 8.290 nan 0.000 0.528 79 F N 1.806 121.778 119.950 0.036 0.000 2.365 79 F HA 0.191 4.718 4.527 -0.000 0.000 0.300 79 F C 2.368 178.179 175.800 0.019 0.000 1.090 79 F CA 1.994 60.014 58.000 0.033 0.000 1.408 79 F CB -0.310 38.711 39.000 0.035 0.000 1.060 79 F HN 0.166 nan 8.300 nan 0.000 0.534 80 G N -0.236 108.622 108.800 0.098 0.000 2.418 80 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 80 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 80 G C 1.748 176.619 174.900 -0.048 0.000 1.158 80 G CA 0.836 45.947 45.100 0.018 0.000 0.771 80 G HN 0.245 nan 8.290 nan 0.000 0.545 81 R N 0.738 121.221 120.500 -0.030 0.000 2.092 81 R HA 0.135 4.475 4.340 -0.000 0.000 0.231 81 R C 2.454 178.698 176.300 -0.094 0.000 1.119 81 R CA 0.995 57.073 56.100 -0.036 0.000 0.970 81 R CB -0.735 29.560 30.300 -0.008 0.000 0.864 81 R HN 0.436 nan 8.270 nan 0.000 0.440 82 I N 0.344 120.817 120.570 -0.162 0.000 2.226 82 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 82 I C 2.238 178.165 176.117 -0.316 0.000 1.100 82 I CA 1.350 62.501 61.300 -0.248 0.000 1.374 82 I CB -0.455 37.324 38.000 -0.369 0.000 1.057 82 I HN 0.283 nan 8.210 nan 0.000 0.413 83 A N 0.775 123.358 122.820 -0.395 0.000 1.898 83 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 83 A C 2.560 180.044 177.584 -0.167 0.000 1.181 83 A CA 1.741 53.594 52.037 -0.306 0.000 0.620 83 A CB -0.746 18.104 19.000 -0.250 0.000 0.819 83 A HN 0.423 nan 8.150 nan 0.000 0.442 84 A N -0.099 122.648 122.820 -0.122 0.000 1.858 84 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 84 A C 2.497 180.044 177.584 -0.063 0.000 1.190 84 A CA 2.759 54.752 52.037 -0.074 0.000 0.617 84 A CB -1.495 17.495 19.000 -0.017 0.000 0.827 84 A HN 0.782 nan 8.150 nan 0.000 0.443 85 T N -3.426 111.090 114.554 -0.063 0.000 2.821 85 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 85 T C 1.811 176.477 174.700 -0.056 0.000 1.046 85 T CA 2.050 64.121 62.100 -0.047 0.000 1.139 85 T CB -1.002 67.841 68.868 -0.042 0.000 0.871 85 T HN 0.315 nan 8.240 nan 0.000 0.454 86 T N 2.152 116.656 114.554 -0.084 0.000 2.708 86 T HA 0.104 4.454 4.350 -0.000 0.000 0.266 86 T C 2.474 177.138 174.700 -0.061 0.000 1.037 86 T CA 1.347 63.402 62.100 -0.075 0.000 1.146 86 T CB -0.837 67.968 68.868 -0.106 0.000 0.865 86 T HN 0.604 nan 8.240 nan 0.000 0.435 87 A N 1.681 124.456 122.820 -0.075 0.000 1.933 87 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 87 A C 2.322 179.872 177.584 -0.057 0.000 1.175 87 A CA 1.387 53.382 52.037 -0.069 0.000 0.628 87 A CB -0.538 18.408 19.000 -0.090 0.000 0.814 87 A HN 0.320 nan 8.150 nan 0.000 0.444 88 R N -0.690 119.779 120.500 -0.052 0.000 2.073 88 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 88 R C 2.326 178.616 176.300 -0.018 0.000 1.134 88 R CA 2.072 58.150 56.100 -0.036 0.000 0.952 88 R CB -0.347 29.940 30.300 -0.021 0.000 0.850 88 R HN 0.539 nan 8.270 nan 0.000 0.433 89 Q N 0.194 119.984 119.800 -0.016 0.000 2.061 89 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 89 Q C 2.068 178.070 176.000 0.003 0.000 0.984 89 Q CA 1.952 57.753 55.803 -0.004 0.000 0.846 89 Q CB -0.201 28.532 28.738 -0.008 0.000 0.902 89 Q HN 0.208 nan 8.270 nan 0.000 0.421 90 V N 0.964 120.874 119.914 -0.007 0.000 2.358 90 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 90 V C 2.261 178.361 176.094 0.010 0.000 1.047 90 V CA 2.105 64.404 62.300 -0.001 0.000 1.035 90 V CB -0.824 30.992 31.823 -0.012 0.000 0.658 90 V HN 0.642 nan 8.190 nan 0.000 0.452 91 M N -1.117 118.482 119.600 -0.001 0.000 2.254 91 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 91 M C 2.052 178.386 176.300 0.057 0.000 1.066 91 M CA 1.991 57.296 55.300 0.009 0.000 1.123 91 M CB -0.584 31.994 32.600 -0.036 0.000 1.388 91 M HN 0.178 nan 8.290 nan 0.000 0.425 92 L N 0.162 121.417 121.223 0.054 0.000 2.217 92 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 92 L C 2.764 179.719 176.870 0.140 0.000 1.107 92 L CA 0.948 55.857 54.840 0.115 0.000 0.783 92 L CB -0.557 41.546 42.059 0.074 0.000 0.919 92 L HN 0.392 nan 8.230 nan 0.000 0.442 93 Q N 0.421 120.269 119.800 0.080 0.000 2.046 93 Q HA -0.175 4.164 4.340 -0.000 0.000 0.200 93 Q C 2.214 178.251 176.000 0.061 0.000 0.975 93 Q CA 1.594 57.431 55.803 0.056 0.000 0.836 93 Q CB 0.034 28.791 28.738 0.031 0.000 0.896 93 Q HN 0.076 nan 8.270 nan 0.000 0.428 94 R N -0.692 119.852 120.500 0.073 0.000 2.120 94 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 94 R C 1.858 178.228 176.300 0.118 0.000 1.123 94 R CA 1.037 57.180 56.100 0.072 0.000 0.975 94 R CB -0.804 29.535 30.300 0.064 0.000 0.866 94 R HN 0.319 nan 8.270 nan 0.000 0.446 95 F N 1.276 121.221 119.950 -0.007 0.000 2.146 95 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 95 F C 1.747 177.545 175.800 -0.003 0.000 1.096 95 F CA 1.436 59.433 58.000 -0.005 0.000 1.275 95 F CB -0.092 38.905 39.000 -0.005 0.000 1.008 95 F HN -0.126 nan 8.300 nan 0.000 0.480 96 R N 0.141 120.567 120.500 -0.123 0.000 2.070 96 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 96 R C 0.985 177.178 176.300 -0.179 0.000 1.138 96 R CA 1.248 57.216 56.100 -0.220 0.000 0.936 96 R CB -1.193 29.059 30.300 -0.079 0.000 0.839 96 R HN 0.271 nan 8.270 nan 0.000 0.429 97 D N -0.565 119.783 120.400 -0.086 0.000 2.419 97 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 97 D C -0.079 176.179 176.300 -0.069 0.000 1.165 97 D CA 0.793 54.755 54.000 -0.063 0.000 0.882 97 D CB 1.212 41.995 40.800 -0.028 0.000 1.201 97 D HN 0.310 nan 8.370 nan 0.000 0.443 98 A N 2.980 125.766 122.820 -0.057 0.000 2.736 98 A HA 0.028 4.348 4.320 -0.000 0.000 0.222 98 A C 0.727 178.292 177.584 -0.031 0.000 1.267 98 A CA -0.272 51.736 52.037 -0.047 0.000 1.026 98 A CB 0.178 19.138 19.000 -0.068 0.000 1.281 98 A HN 0.530 nan 8.150 nan 0.000 0.577 109 T N 3.982 118.516 114.554 -0.033 0.000 2.902 109 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 109 T C 0.126 174.794 174.700 -0.054 0.000 1.012 109 T CA 0.628 62.700 62.100 -0.045 0.000 1.151 109 T CB 0.331 69.171 68.868 -0.048 0.000 0.946 109 T HN 0.198 nan 8.240 nan 0.000 0.542 110 R N 1.830 122.289 120.500 -0.068 0.000 2.854 110 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 110 R C -0.334 175.893 176.300 -0.123 0.000 0.994 110 R CA -0.976 55.078 56.100 -0.077 0.000 0.945 110 R CB 1.893 32.159 30.300 -0.057 0.000 1.194 110 R HN 0.648 nan 8.270 nan 0.000 0.476 111 E N -0.021 120.103 120.200 -0.127 0.000 2.413 111 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 111 E C 0.694 177.160 176.600 -0.224 0.000 1.015 111 E CA 1.135 57.418 56.400 -0.195 0.000 0.916 111 E CB 0.442 30.063 29.700 -0.132 0.000 0.947 111 E HN 0.865 nan 8.360 nan 0.000 0.440 112 G N 2.361 110.898 108.800 -0.439 0.000 2.175 112 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 112 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 112 G C -0.007 174.771 174.900 -0.204 0.000 0.982 112 G CA -0.008 44.901 45.100 -0.317 0.000 0.641 112 G HN 0.522 nan 8.290 nan 0.000 0.527 113 E N -0.432 119.604 120.200 -0.274 0.000 2.250 113 E HA 0.686 5.036 4.350 -0.000 0.000 0.265 113 E C -0.208 176.338 176.600 -0.090 0.000 1.033 113 E CA -0.803 55.531 56.400 -0.111 0.000 0.888 113 E CB 2.202 31.848 29.700 -0.090 0.000 1.151 113 E HN 0.319 nan 8.360 nan 0.000 0.412 114 I N 2.072 122.658 120.570 0.027 0.000 2.412 114 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 114 I C -0.949 175.178 176.117 0.018 0.000 0.987 114 I CA -0.784 60.558 61.300 0.069 0.000 1.180 114 I CB 0.933 38.999 38.000 0.110 0.000 1.340 114 I HN 0.331 nan 8.210 nan 0.000 0.455 115 V N 4.081 124.002 119.914 0.013 0.000 3.040 115 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 115 V C -0.472 175.627 176.094 0.009 0.000 1.115 115 V CA -0.569 61.730 62.300 -0.000 0.000 0.998 115 V CB 1.297 33.109 31.823 -0.019 0.000 1.042 115 V HN 0.851 nan 8.190 nan 0.000 0.433 116 A N 0.879 123.701 122.820 0.003 0.000 2.330 116 A HA 1.101 5.420 4.320 -0.000 0.000 0.329 116 A C 0.208 177.790 177.584 -0.002 0.000 1.135 116 A CA -0.152 51.886 52.037 0.003 0.000 0.817 116 A CB 1.545 20.544 19.000 -0.001 0.000 1.269 116 A HN 2.433 nan 8.150 nan 0.000 0.469 117 G N -1.441 107.358 108.800 -0.002 0.000 2.441 117 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 117 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 117 G C -1.955 172.936 174.900 -0.015 0.000 1.393 117 G CA -0.248 44.847 45.100 -0.009 0.000 0.796 117 G HN 1.189 nan 8.290 nan 0.000 0.494 118 V N 0.907 120.803 119.914 -0.029 0.000 2.540 118 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 118 V C 0.379 176.433 176.094 -0.066 0.000 1.035 118 V CA -0.652 61.616 62.300 -0.053 0.000 0.873 118 V CB 1.551 33.328 31.823 -0.077 0.000 0.992 118 V HN 0.666 nan 8.190 nan 0.000 0.428 119 I N 4.963 125.495 120.570 -0.064 0.000 2.668 119 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 119 I C 0.233 176.272 176.117 -0.130 0.000 1.168 119 I CA 0.238 61.511 61.300 -0.045 0.000 1.424 119 I CB 0.335 38.348 38.000 0.022 0.000 1.377 119 I HN 0.559 nan 8.210 nan 0.000 0.560 120 Q N 6.853 126.630 119.800 -0.039 0.000 2.266 120 Q HA 0.360 4.700 4.340 -0.000 0.000 0.261 120 Q C -0.315 175.776 176.000 0.152 0.000 0.985 120 Q CA -0.801 55.017 55.803 0.025 0.000 0.873 120 Q CB 1.905 30.661 28.738 0.030 0.000 1.306 120 Q HN 0.592 nan 8.270 nan 0.000 0.447 121 R N 0.790 121.496 120.500 0.342 0.000 2.438 121 R HA 0.342 4.682 4.340 -0.000 0.000 0.287 121 R C -0.739 175.618 176.300 0.096 0.000 1.077 121 R CA -0.068 56.154 56.100 0.203 0.000 1.034 121 R CB 0.596 30.960 30.300 0.106 0.000 0.993 121 R HN 0.443 nan 8.270 nan 0.000 0.459 122 D N 2.440 122.875 120.400 0.059 0.000 2.634 122 D HA 0.057 4.697 4.640 -0.000 0.000 0.236 122 D C -0.019 176.294 176.300 0.022 0.000 1.323 122 D CA -0.305 53.715 54.000 0.034 0.000 0.884 122 D CB 1.230 42.047 40.800 0.028 0.000 1.496 122 D HN 0.556 nan 8.370 nan 0.000 0.525 123 S N 1.329 117.039 115.700 0.016 0.000 2.392 123 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 123 S C 1.869 176.474 174.600 0.008 0.000 1.041 123 S CA 1.166 59.372 58.200 0.011 0.000 1.026 123 S CB 0.169 63.373 63.200 0.006 0.000 0.845 123 S HN 0.497 nan 8.310 nan 0.000 0.465 124 R N 0.853 121.357 120.500 0.007 0.000 2.070 124 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 124 R C 2.657 178.959 176.300 0.002 0.000 1.137 124 R CA 1.427 57.530 56.100 0.004 0.000 0.945 124 R CB -0.544 29.758 30.300 0.004 0.000 0.845 124 R HN 0.420 nan 8.270 nan 0.000 0.430 125 A N 1.109 123.930 122.820 0.002 0.000 1.898 125 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 125 A C 1.720 179.301 177.584 -0.006 0.000 1.181 125 A CA 1.647 53.682 52.037 -0.003 0.000 0.620 125 A CB -0.711 18.287 19.000 -0.004 0.000 0.819 125 A HN 0.433 nan 8.150 nan 0.000 0.442 126 N N 0.251 118.951 118.700 0.001 0.000 2.149 126 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 126 N C 1.836 177.347 175.510 0.001 0.000 1.019 126 N CA 0.982 54.033 53.050 0.002 0.000 0.857 126 N CB -0.251 38.245 38.487 0.016 0.000 0.997 126 N HN 0.503 nan 8.380 nan 0.000 0.426 127 A N 1.084 123.906 122.820 0.003 0.000 2.067 127 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 127 A C 1.771 179.355 177.584 -0.000 0.000 1.158 127 A CA 0.984 53.023 52.037 0.003 0.000 0.661 127 A CB 0.038 19.040 19.000 0.004 0.000 0.801 127 A HN 0.146 nan 8.150 nan 0.000 0.452 128 R N -1.285 119.213 120.500 -0.004 0.000 2.317 128 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 128 R C 1.189 177.482 176.300 -0.012 0.000 0.914 128 R CA 0.691 56.787 56.100 -0.006 0.000 1.060 128 R CB -0.392 29.904 30.300 -0.007 0.000 1.015 128 R HN 0.793 nan 8.270 nan 0.000 0.498 129 G N 0.950 109.741 108.800 -0.015 0.000 2.157 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 129 G C 0.011 174.883 174.900 -0.047 0.000 0.982 129 G CA -0.172 44.913 45.100 -0.025 0.000 0.650 129 G HN 0.197 nan 8.290 nan 0.000 0.527 130 L N 0.295 121.491 121.223 -0.044 0.000 2.334 130 L HA 0.767 5.107 4.340 -0.000 0.000 0.275 130 L C 0.339 177.165 176.870 -0.074 0.000 1.036 130 L CA -1.337 53.466 54.840 -0.062 0.000 0.807 130 L CB 1.945 43.980 42.059 -0.041 0.000 1.231 130 L HN -0.087 nan 8.230 nan 0.000 0.438 131 V N 2.840 122.686 119.914 -0.114 0.000 2.459 131 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 131 V C -0.053 176.004 176.094 -0.061 0.000 1.029 131 V CA -0.605 61.631 62.300 -0.107 0.000 0.874 131 V CB 2.226 33.901 31.823 -0.246 0.000 0.985 131 V HN 0.414 nan 8.190 nan 0.000 0.438 132 V N 5.775 125.677 119.914 -0.021 0.000 2.435 132 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 132 V C -0.289 175.803 176.094 -0.003 0.000 1.030 132 V CA -0.442 61.852 62.300 -0.010 0.000 0.881 132 V CB 1.861 33.685 31.823 0.003 0.000 0.983 132 V HN 0.614 nan 8.190 nan 0.000 0.445 133 V N 4.775 124.684 119.914 -0.008 0.000 2.638 133 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 133 V C -0.028 176.060 176.094 -0.011 0.000 1.052 133 V CA -0.904 61.392 62.300 -0.007 0.000 0.885 133 V CB 1.998 33.822 31.823 0.001 0.000 0.999 133 V HN 0.843 nan 8.190 nan 0.000 0.424 134 R N 5.196 125.686 120.500 -0.016 0.000 2.221 134 R HA 0.606 4.946 4.340 -0.000 0.000 0.327 134 R C -0.729 175.561 176.300 -0.016 0.000 1.033 134 R CA -0.210 55.881 56.100 -0.016 0.000 0.887 134 R CB 0.801 31.090 30.300 -0.018 0.000 1.057 134 R HN 0.888 nan 8.270 nan 0.000 0.455 135 I N 0.302 120.864 120.570 -0.015 0.000 2.910 135 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 135 I C 0.194 176.303 176.117 -0.014 0.000 1.043 135 I CA -1.257 60.034 61.300 -0.014 0.000 1.053 135 I CB 2.063 40.053 38.000 -0.016 0.000 1.242 135 I HN 0.539 nan 8.210 nan 0.000 0.452 136 G N 1.502 110.294 108.800 -0.013 0.000 2.420 136 G HA2 0.563 4.523 3.960 -0.000 0.000 0.284 136 G HA3 0.563 4.523 3.960 -0.000 0.000 0.284 136 G C -0.265 174.626 174.900 -0.015 0.000 1.177 136 G CA 0.085 45.177 45.100 -0.013 0.000 0.841 136 G HN 0.990 nan 8.290 nan 0.000 0.527 137 T N -1.267 113.279 114.554 -0.014 0.000 2.669 137 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 137 T C 0.830 175.522 174.700 -0.013 0.000 1.019 137 T CA -0.483 61.607 62.100 -0.016 0.000 1.039 137 T CB 1.662 70.520 68.868 -0.017 0.000 1.374 137 T HN 0.291 nan 8.240 nan 0.000 0.523 138 E N 0.309 120.501 120.200 -0.014 0.000 2.153 138 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 138 E C 1.546 178.139 176.600 -0.010 0.000 0.988 138 E CA 2.206 58.600 56.400 -0.011 0.000 0.811 138 E CB -0.052 29.641 29.700 -0.012 0.000 0.746 138 E HN 0.804 nan 8.360 nan 0.000 0.466 139 T N -2.887 111.661 114.554 -0.011 0.000 1.850 139 T HA 0.262 4.612 4.350 -0.000 0.000 0.176 139 T C 0.043 174.737 174.700 -0.010 0.000 0.702 139 T CA -0.759 61.335 62.100 -0.010 0.000 1.184 139 T CB -0.013 68.849 68.868 -0.010 0.000 3.221 139 T HN -0.246 nan 8.240 nan 0.000 0.405 140 K N 1.727 122.121 120.400 -0.009 0.000 2.295 140 K HA 0.623 4.943 4.320 -0.000 0.000 0.270 140 K C 0.086 176.680 176.600 -0.010 0.000 1.011 140 K CA -0.371 55.911 56.287 -0.009 0.000 0.953 140 K CB 0.595 33.091 32.500 -0.008 0.000 0.956 140 K HN 0.692 nan 8.250 nan 0.000 0.477 141 A N 1.838 124.652 122.820 -0.009 0.000 2.498 141 A HA 0.124 4.444 4.320 -0.000 0.000 0.239 141 A C 0.250 177.828 177.584 -0.011 0.000 1.068 141 A CA 0.126 52.157 52.037 -0.010 0.000 0.766 141 A CB 0.549 19.543 19.000 -0.009 0.000 1.003 141 A HN 0.627 nan 8.150 nan 0.000 0.497 142 S N 0.226 115.919 115.700 -0.013 0.000 2.798 142 S HA 0.604 5.074 4.470 -0.000 0.000 0.312 142 S C -0.543 174.049 174.600 -0.013 0.000 1.122 142 S CA -0.597 57.595 58.200 -0.013 0.000 0.949 142 S CB 1.261 64.450 63.200 -0.017 0.000 1.235 142 S HN 0.793 nan 8.310 nan 0.000 0.552 143 E N -0.829 119.363 120.200 -0.014 0.000 2.238 143 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 143 E C -0.776 175.814 176.600 -0.017 0.000 0.887 143 E CA -0.770 55.622 56.400 -0.013 0.000 0.769 143 E CB 1.773 31.467 29.700 -0.009 0.000 1.187 143 E HN 0.760 nan 8.360 nan 0.000 0.416 144 G N 0.786 109.575 108.800 -0.018 0.000 2.619 144 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 144 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 144 G C -1.088 173.798 174.900 -0.023 0.000 1.334 144 G CA -0.594 44.492 45.100 -0.023 0.000 0.934 144 G HN 0.434 nan 8.290 nan 0.000 0.476 145 V N -1.315 118.582 119.914 -0.028 0.000 2.680 145 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 145 V C -0.404 175.664 176.094 -0.044 0.000 1.052 145 V CA -1.135 61.144 62.300 -0.035 0.000 0.908 145 V CB 1.675 33.479 31.823 -0.031 0.000 1.001 145 V HN 0.648 nan 8.190 nan 0.000 0.431 146 I N 4.735 125.263 120.570 -0.070 0.000 2.330 146 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 146 I C -2.360 173.696 176.117 -0.102 0.000 1.025 146 I CA -1.973 59.274 61.300 -0.089 0.000 1.197 146 I CB 1.680 39.585 38.000 -0.158 0.000 1.358 146 I HN 0.435 nan 8.210 nan 0.000 0.467 147 P HA 0.019 nan 4.420 nan 0.000 0.269 147 P C 0.646 177.906 177.300 -0.067 0.000 1.217 147 P CA 0.003 63.074 63.100 -0.050 0.000 0.783 147 P CB 0.885 32.573 31.700 -0.020 0.000 0.898 148 A N 2.657 125.443 122.820 -0.056 0.000 1.948 148 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 148 A C 2.086 179.652 177.584 -0.030 0.000 1.177 148 A CA 2.284 54.289 52.037 -0.054 0.000 0.636 148 A CB -1.740 17.241 19.000 -0.030 0.000 0.815 148 A HN 0.564 nan 8.150 nan 0.000 0.449 149 A N -0.960 121.853 122.820 -0.012 0.000 2.121 149 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 149 A C 1.548 179.141 177.584 0.015 0.000 1.154 149 A CA 1.328 53.369 52.037 0.006 0.000 0.679 149 A CB -0.158 18.849 19.000 0.012 0.000 0.795 149 A HN 0.403 nan 8.150 nan 0.000 0.458 150 E N 0.094 120.298 120.200 0.006 0.000 2.465 150 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 150 E C -0.109 176.501 176.600 0.017 0.000 1.028 150 E CA 0.087 56.504 56.400 0.028 0.000 0.899 150 E CB 0.136 29.859 29.700 0.039 0.000 1.032 150 E HN 0.724 nan 8.360 nan 0.000 0.468 151 Q N 0.289 120.080 119.800 -0.016 0.000 2.222 151 Q HA 0.365 4.705 4.340 -0.000 0.000 0.252 151 Q C -0.431 175.641 176.000 0.121 0.000 0.926 151 Q CA -0.556 55.246 55.803 -0.002 0.000 0.899 151 Q CB 2.447 31.084 28.738 -0.169 0.000 1.250 151 Q HN -0.114 nan 8.270 nan 0.000 0.441 152 V N 4.662 124.721 119.914 0.242 0.000 2.432 152 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 152 V C -1.969 174.191 176.094 0.109 0.000 1.046 152 V CA -1.609 60.767 62.300 0.125 0.000 0.945 152 V CB 0.722 32.590 31.823 0.075 0.000 0.992 152 V HN 0.698 nan 8.190 nan 0.000 0.471 153 P HA 0.170 nan 4.420 nan 0.000 0.266 153 P C 0.825 178.120 177.300 -0.009 0.000 1.215 153 P CA 1.074 64.194 63.100 0.034 0.000 0.763 153 P CB 0.898 32.611 31.700 0.021 0.000 0.806 154 G N 2.223 111.028 108.800 0.009 0.000 2.213 154 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.226 154 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.226 154 G C 0.048 174.910 174.900 -0.064 0.000 0.992 154 G CA -0.226 44.859 45.100 -0.025 0.000 0.632 154 G HN 0.602 nan 8.290 nan 0.000 0.511 155 E N 0.975 121.122 120.200 -0.088 0.000 2.313 155 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 155 E C 0.178 176.527 176.600 -0.418 0.000 1.038 155 E CA 0.027 56.271 56.400 -0.261 0.000 0.863 155 E CB 0.925 30.432 29.700 -0.322 0.000 1.060 155 E HN 0.161 nan 8.360 nan 0.000 0.402 156 S N 3.126 118.565 115.700 -0.434 0.000 2.489 156 S HA 0.195 4.665 4.470 -0.000 0.000 0.277 156 S C -0.913 173.364 174.600 -0.538 0.000 1.230 156 S CA -0.353 57.645 58.200 -0.338 0.000 1.053 156 S CB 0.227 63.324 63.200 -0.172 0.000 0.955 156 S HN 0.485 nan 8.310 nan 0.000 0.488 157 Y N 2.449 122.754 120.300 0.008 0.000 2.669 157 Y HA 0.354 4.904 4.550 -0.000 0.000 0.302 157 Y C 0.558 176.472 175.900 0.022 0.000 1.000 157 Y CA -0.792 57.314 58.100 0.010 0.000 1.222 157 Y CB 0.195 38.661 38.460 0.011 0.000 1.209 157 Y HN 0.564 nan 8.280 nan 0.000 0.571 158 E N 0.831 121.085 120.200 0.091 0.000 2.392 158 E HA -0.072 4.278 4.350 -0.000 0.000 0.264 158 E C 0.319 176.990 176.600 0.120 0.000 1.024 158 E CA -0.069 56.390 56.400 0.099 0.000 0.903 158 E CB 0.518 30.253 29.700 0.059 0.000 0.963 158 E HN 0.380 nan 8.360 nan 0.000 0.432 159 H N 1.021 120.117 119.070 0.042 0.000 3.034 159 H HA -0.037 4.519 4.556 -0.000 0.000 0.324 159 H C 1.044 176.387 175.328 0.024 0.000 1.015 159 H CA 1.596 57.665 56.048 0.034 0.000 1.429 159 H CB 0.350 30.127 29.762 0.025 0.000 1.429 159 H HN 0.728 nan 8.280 nan 0.000 0.585 160 G N 3.927 112.416 108.800 -0.519 0.000 2.217 160 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 160 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 160 G C 0.259 175.088 174.900 -0.119 0.000 0.990 160 G CA 0.187 45.093 45.100 -0.323 0.000 0.627 160 G HN 0.753 nan 8.290 nan 0.000 0.522 161 N N 0.519 119.178 118.700 -0.068 0.000 2.518 161 N HA 0.369 5.109 4.740 -0.000 0.000 0.266 161 N C 0.279 175.767 175.510 -0.036 0.000 1.196 161 N CA -0.195 52.833 53.050 -0.036 0.000 0.947 161 N CB 0.470 38.943 38.487 -0.023 0.000 1.098 161 N HN 0.376 nan 8.380 nan 0.000 0.450 162 R N 3.337 123.819 120.500 -0.030 0.000 2.407 162 R HA 0.547 4.887 4.340 -0.000 0.000 0.303 162 R C -0.890 175.403 176.300 -0.012 0.000 0.981 162 R CA -0.469 55.618 56.100 -0.022 0.000 0.905 162 R CB 0.511 30.796 30.300 -0.024 0.000 1.099 162 R HN 0.600 nan 8.270 nan 0.000 0.459 163 L N 0.060 121.284 121.223 0.002 0.000 2.720 163 L HA 0.644 4.984 4.340 -0.000 0.000 0.261 163 L C -1.467 175.416 176.870 0.021 0.000 1.046 163 L CA -1.342 53.506 54.840 0.013 0.000 0.886 163 L CB 2.143 44.223 42.059 0.036 0.000 1.493 163 L HN 0.548 nan 8.230 nan 0.000 0.407 164 R N 0.536 121.052 120.500 0.026 0.000 2.460 164 R HA 0.776 5.116 4.340 -0.000 0.000 0.303 164 R C -1.339 174.998 176.300 0.061 0.000 0.968 164 R CA -0.467 55.653 56.100 0.034 0.000 0.889 164 R CB 1.872 32.187 30.300 0.025 0.000 1.123 164 R HN 0.732 nan 8.270 nan 0.000 0.455 165 C N 1.396 120.737 119.300 0.068 0.000 2.971 165 C HA 0.416 4.876 4.460 -0.000 0.000 0.310 165 C C -1.086 173.981 174.990 0.128 0.000 1.285 165 C CA -1.032 58.044 59.018 0.097 0.000 1.593 165 C CB 1.377 29.157 27.740 0.067 0.000 2.076 165 C HN 0.769 nan 8.230 nan 0.000 0.472 166 Y N 0.743 121.044 120.300 0.002 0.000 2.341 166 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 166 Y C -0.245 175.624 175.900 -0.052 0.000 1.014 166 Y CA -0.535 57.544 58.100 -0.034 0.000 1.111 166 Y CB 0.977 39.408 38.460 -0.049 0.000 1.194 166 Y HN 0.466 nan 8.280 nan 0.000 0.462 167 V N 8.302 127.861 119.914 -0.592 0.000 2.387 167 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 167 V C 0.805 176.540 176.094 -0.598 0.000 1.054 167 V CA 0.273 62.301 62.300 -0.452 0.000 0.967 167 V CB 0.243 31.868 31.823 -0.330 0.000 1.036 167 V HN 0.850 nan 8.190 nan 0.000 0.481 168 V N 2.021 121.764 119.914 -0.285 0.000 3.506 168 V HA 0.594 4.714 4.120 -0.000 0.000 0.263 168 V C 0.842 176.879 176.094 -0.096 0.000 1.203 168 V CA 0.792 62.999 62.300 -0.156 0.000 1.133 168 V CB -0.185 31.662 31.823 0.041 0.000 0.802 168 V HN 0.835 nan 8.190 nan 0.000 0.459 169 G N -0.829 107.909 108.800 -0.103 0.000 2.702 169 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 169 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 169 G C -1.831 173.030 174.900 -0.066 0.000 1.463 169 G CA -0.320 44.741 45.100 -0.066 0.000 0.890 169 G HN 0.285 nan 8.290 nan 0.000 0.534 170 V N 0.819 120.701 119.914 -0.054 0.000 2.567 170 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 170 V C -0.199 175.876 176.094 -0.032 0.000 1.047 170 V CA -0.506 61.766 62.300 -0.046 0.000 0.880 170 V CB 1.636 33.427 31.823 -0.053 0.000 1.009 170 V HN 1.032 nan 8.190 nan 0.000 0.429 171 T N 4.143 118.682 114.554 -0.025 0.000 2.903 171 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 171 T C -0.576 174.115 174.700 -0.016 0.000 1.093 171 T CA -0.828 61.261 62.100 -0.018 0.000 1.002 171 T CB 1.567 70.426 68.868 -0.014 0.000 1.127 171 T HN 0.815 nan 8.240 nan 0.000 0.488 172 R N 2.782 123.275 120.500 -0.012 0.000 2.666 172 R HA 0.513 4.853 4.340 -0.000 0.000 0.275 172 R C 1.136 177.432 176.300 -0.008 0.000 1.266 172 R CA -0.699 55.395 56.100 -0.010 0.000 1.401 172 R CB 0.243 30.538 30.300 -0.009 0.000 1.145 172 R HN 0.661 nan 8.270 nan 0.000 0.581 173 G N 1.757 110.552 108.800 -0.008 0.000 2.666 173 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 173 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 173 G C 0.784 175.681 174.900 -0.005 0.000 1.294 173 G CA 1.282 46.379 45.100 -0.006 0.000 0.811 173 G HN 0.649 nan 8.290 nan 0.000 0.594 174 A N -2.333 120.484 122.820 -0.005 0.000 1.713 174 A HA 0.388 4.707 4.320 -0.000 0.000 0.164 174 A C 2.243 179.825 177.584 -0.003 0.000 1.618 174 A CA 0.672 52.707 52.037 -0.004 0.000 1.267 174 A CB -0.112 18.886 19.000 -0.003 0.000 1.054 174 A HN 0.110 nan 8.150 nan 0.000 0.713 175 R N 1.089 121.587 120.500 -0.003 0.000 2.056 175 R HA 0.244 4.584 4.340 -0.000 0.000 0.220 175 R C 0.027 176.324 176.300 -0.004 0.000 1.187 175 R CA 0.872 56.971 56.100 -0.003 0.000 0.932 175 R CB -1.035 29.263 30.300 -0.002 0.000 0.821 175 R HN 0.612 nan 8.270 nan 0.000 0.449 176 E N 2.401 122.598 120.200 -0.005 0.000 2.204 176 E HA 0.283 4.633 4.350 -0.000 0.000 0.276 176 E C -2.176 174.419 176.600 -0.009 0.000 0.974 176 E CA -2.010 54.386 56.400 -0.007 0.000 0.815 176 E CB 1.426 31.122 29.700 -0.007 0.000 1.119 176 E HN 0.158 nan 8.360 nan 0.000 0.393 177 P HA 0.018 nan 4.420 nan 0.000 0.267 177 P C -0.744 176.546 177.300 -0.017 0.000 1.205 177 P CA -0.368 62.723 63.100 -0.014 0.000 0.765 177 P CB 0.574 32.264 31.700 -0.016 0.000 0.828 178 L N 5.139 126.352 121.223 -0.017 0.000 2.278 178 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 178 L C -0.246 176.609 176.870 -0.026 0.000 1.072 178 L CA -0.227 54.601 54.840 -0.019 0.000 0.819 178 L CB -0.242 41.808 42.059 -0.016 0.000 1.176 178 L HN 0.261 nan 8.230 nan 0.000 0.435 179 I N 4.988 125.541 120.570 -0.029 0.000 2.330 179 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 179 I C -0.079 176.015 176.117 -0.039 0.000 1.001 179 I CA -0.309 60.967 61.300 -0.040 0.000 1.193 179 I CB 1.248 39.223 38.000 -0.041 0.000 1.345 179 I HN 0.545 nan 8.210 nan 0.000 0.461 180 T N 7.516 122.043 114.554 -0.044 0.000 2.767 180 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 180 T C -0.025 174.649 174.700 -0.043 0.000 0.973 180 T CA -0.397 61.682 62.100 -0.035 0.000 0.996 180 T CB 0.854 69.708 68.868 -0.023 0.000 0.927 180 T HN 0.276 nan 8.240 nan 0.000 0.456 181 L N 2.037 123.244 121.223 -0.026 0.000 2.334 181 L HA 0.815 5.155 4.340 -0.000 0.000 0.270 181 L C 0.320 177.208 176.870 0.031 0.000 1.018 181 L CA -0.868 53.965 54.840 -0.011 0.000 0.811 181 L CB 1.898 43.952 42.059 -0.008 0.000 1.271 181 L HN 0.563 nan 8.230 nan 0.000 0.443 182 S N -0.079 115.673 115.700 0.086 0.000 2.540 182 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 182 S C -0.034 174.661 174.600 0.157 0.000 1.123 182 S CA -0.671 57.609 58.200 0.134 0.000 0.907 182 S CB 1.804 65.137 63.200 0.220 0.000 1.081 182 S HN 0.620 nan 8.310 nan 0.000 0.476 183 R N 1.624 122.205 120.500 0.136 0.000 2.365 183 R HA 0.138 4.478 4.340 -0.000 0.000 0.223 183 R C 1.554 177.927 176.300 0.122 0.000 0.899 183 R CA 1.086 57.273 56.100 0.144 0.000 1.059 183 R CB -0.043 30.372 30.300 0.193 0.000 1.086 183 R HN 0.854 nan 8.270 nan 0.000 0.522 184 T N -3.606 111.020 114.554 0.120 0.000 3.037 184 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 184 T C 0.844 175.591 174.700 0.078 0.000 1.073 184 T CA -0.054 62.097 62.100 0.085 0.000 1.091 184 T CB -0.157 68.749 68.868 0.064 0.000 0.935 184 T HN 0.147 nan 8.240 nan 0.000 0.488 185 H N 3.894 122.981 119.070 0.028 0.000 3.001 185 H HA 0.136 4.692 4.556 -0.000 0.000 0.334 185 H C -1.150 174.112 175.328 -0.110 0.000 1.034 185 H CA -0.935 55.092 56.048 -0.035 0.000 1.420 185 H CB 1.099 30.840 29.762 -0.035 0.000 1.405 185 H HN 0.006 nan 8.280 nan 0.000 0.593 186 P HA -0.156 nan 4.420 nan 0.000 0.220 186 P C 0.292 177.585 177.300 -0.011 0.000 1.148 186 P CA 1.395 64.461 63.100 -0.056 0.000 0.803 186 P CB 0.267 31.904 31.700 -0.106 0.000 0.782 187 N N -0.399 118.320 118.700 0.031 0.000 2.453 187 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 187 N C 1.731 177.039 175.510 -0.337 0.000 1.041 187 N CA -0.060 52.819 53.050 -0.285 0.000 0.900 187 N CB -0.364 37.644 38.487 -0.797 0.000 0.961 187 N HN 0.045 nan 8.380 nan 0.000 0.443 188 L N 0.772 121.850 121.223 -0.242 0.000 2.093 188 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 188 L C 1.880 178.760 176.870 0.017 0.000 1.085 188 L CA 1.326 56.136 54.840 -0.051 0.000 0.755 188 L CB -0.391 41.694 42.059 0.043 0.000 0.904 188 L HN -0.085 nan 8.230 nan 0.000 0.435 189 V N 0.082 120.020 119.914 0.040 0.000 2.295 189 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 189 V C 2.785 179.007 176.094 0.213 0.000 1.049 189 V CA 2.070 64.446 62.300 0.127 0.000 1.024 189 V CB -0.767 31.150 31.823 0.156 0.000 0.648 189 V HN 0.526 nan 8.190 nan 0.000 0.447 190 R N 0.088 120.665 120.500 0.127 0.000 2.083 190 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 190 R C 2.459 178.841 176.300 0.137 0.000 1.137 190 R CA 1.550 57.726 56.100 0.126 0.000 0.951 190 R CB -0.151 30.174 30.300 0.042 0.000 0.851 190 R HN 0.321 nan 8.270 nan 0.000 0.434 191 K N 0.647 121.100 120.400 0.087 0.000 2.057 191 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 191 K C 2.166 178.814 176.600 0.080 0.000 1.049 191 K CA 1.125 57.467 56.287 0.093 0.000 0.931 191 K CB -0.361 32.208 32.500 0.113 0.000 0.714 191 K HN 0.299 nan 8.250 nan 0.000 0.440 192 L N -0.539 120.715 121.223 0.053 0.000 2.083 192 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 192 L C 2.370 179.203 176.870 -0.062 0.000 1.083 192 L CA 1.107 55.928 54.840 -0.031 0.000 0.752 192 L CB -0.395 41.602 42.059 -0.104 0.000 0.899 192 L HN 0.022 nan 8.230 nan 0.000 0.433 193 F N -0.807 119.152 119.950 0.014 0.000 2.234 193 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 193 F C 2.918 178.725 175.800 0.012 0.000 1.087 193 F CA 1.571 59.578 58.000 0.012 0.000 1.340 193 F CB -0.244 38.763 39.000 0.011 0.000 1.031 193 F HN 0.004 nan 8.300 nan 0.000 0.500 194 S N 0.157 115.967 115.700 0.184 0.000 2.383 194 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 194 S C 2.044 176.687 174.600 0.071 0.000 1.026 194 S CA 1.026 59.293 58.200 0.112 0.000 0.981 194 S CB -0.337 62.914 63.200 0.085 0.000 0.818 194 S HN 0.325 nan 8.310 nan 0.000 0.472 195 L N 0.606 121.857 121.223 0.047 0.000 2.156 195 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 195 L C 2.589 179.464 176.870 0.009 0.000 1.095 195 L CA 1.283 56.135 54.840 0.020 0.000 0.770 195 L CB -0.295 41.766 42.059 0.003 0.000 0.914 195 L HN 0.301 nan 8.230 nan 0.000 0.439 196 E N -0.430 119.770 120.200 0.000 0.000 2.340 196 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 196 E C -0.037 176.587 176.600 0.040 0.000 0.996 196 E CA 0.293 56.686 56.400 -0.011 0.000 0.869 196 E CB 0.584 30.228 29.700 -0.094 0.000 0.835 196 E HN 0.062 nan 8.360 nan 0.000 0.493 197 V N 2.466 122.432 119.914 0.086 0.000 2.326 197 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 197 V C -1.933 174.202 176.094 0.068 0.000 1.015 197 V CA -1.406 60.954 62.300 0.100 0.000 0.823 197 V CB 1.496 33.419 31.823 0.167 0.000 1.009 197 V HN 0.030 nan 8.190 nan 0.000 0.436 198 P HA -0.146 nan 4.420 nan 0.000 0.216 198 P C 1.275 178.594 177.300 0.032 0.000 1.150 198 P CA 1.159 64.279 63.100 0.033 0.000 0.843 198 P CB 0.466 32.182 31.700 0.025 0.000 0.787 199 E N -1.026 119.194 120.200 0.034 0.000 2.150 199 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 199 E C 1.931 178.545 176.600 0.024 0.000 0.985 199 E CA 0.835 57.249 56.400 0.025 0.000 0.814 199 E CB -0.676 29.037 29.700 0.022 0.000 0.752 199 E HN 0.284 nan 8.360 nan 0.000 0.466 200 I N 0.246 120.838 120.570 0.038 0.000 2.333 200 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 200 I C 2.285 178.423 176.117 0.034 0.000 1.106 200 I CA 0.719 62.040 61.300 0.035 0.000 1.411 200 I CB -0.238 37.799 38.000 0.062 0.000 1.082 200 I HN 0.101 nan 8.210 nan 0.000 0.420 201 A N 1.468 124.311 122.820 0.040 0.000 1.908 201 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 201 A C 1.736 179.333 177.584 0.022 0.000 1.181 201 A CA 2.341 54.398 52.037 0.032 0.000 0.627 201 A CB -0.719 18.300 19.000 0.032 0.000 0.818 201 A HN 0.606 nan 8.150 nan 0.000 0.445 202 D N -2.810 117.601 120.400 0.018 0.000 2.339 202 D HA 0.323 4.963 4.640 -0.000 0.000 0.217 202 D C 1.094 177.399 176.300 0.008 0.000 1.050 202 D CA 0.899 54.907 54.000 0.012 0.000 0.856 202 D CB -0.390 40.417 40.800 0.011 0.000 0.922 202 D HN 0.781 nan 8.370 nan 0.000 0.518 203 G N -0.444 108.361 108.800 0.007 0.000 2.179 203 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 203 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 203 G C 1.309 176.207 174.900 -0.003 0.000 0.977 203 G CA 0.453 45.553 45.100 0.000 0.000 0.641 203 G HN 0.327 nan 8.290 nan 0.000 0.533 204 S N -1.248 114.452 115.700 0.001 0.000 2.406 204 S HA 0.256 4.726 4.470 -0.000 0.000 0.228 204 S C 0.994 175.590 174.600 -0.006 0.000 1.020 204 S CA 1.259 59.458 58.200 -0.001 0.000 0.965 204 S CB 0.354 63.556 63.200 0.003 0.000 0.798 204 S HN 0.624 nan 8.310 nan 0.000 0.488 205 V N 1.748 121.658 119.914 -0.007 0.000 2.656 205 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 205 V C -0.677 175.401 176.094 -0.026 0.000 1.051 205 V CA -0.824 61.466 62.300 -0.017 0.000 0.893 205 V CB 2.114 33.929 31.823 -0.013 0.000 0.999 205 V HN 0.196 nan 8.190 nan 0.000 0.426 206 E N 3.782 123.955 120.200 -0.046 0.000 2.212 206 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 206 E C -1.161 175.388 176.600 -0.084 0.000 0.902 206 E CA -0.731 55.632 56.400 -0.061 0.000 0.779 206 E CB 2.910 32.562 29.700 -0.080 0.000 1.172 206 E HN 0.510 nan 8.360 nan 0.000 0.409 207 I N 3.243 123.766 120.570 -0.078 0.000 2.297 207 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 207 I C 0.898 176.955 176.117 -0.101 0.000 1.033 207 I CA -0.182 61.063 61.300 -0.091 0.000 1.253 207 I CB 1.141 39.098 38.000 -0.072 0.000 1.396 207 I HN 0.454 nan 8.210 nan 0.000 0.476 208 V N 5.990 125.820 119.914 -0.141 0.000 2.649 208 V HA 0.164 4.284 4.120 -0.000 0.000 0.248 208 V C 0.846 176.888 176.094 -0.087 0.000 1.054 208 V CA 0.941 63.113 62.300 -0.213 0.000 1.073 208 V CB -0.218 31.300 31.823 -0.508 0.000 0.699 208 V HN 0.837 nan 8.190 nan 0.000 0.463 209 A N -1.007 121.813 122.820 0.000 0.000 2.612 209 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 209 A C -1.537 176.081 177.584 0.057 0.000 1.075 209 A CA -0.368 51.709 52.037 0.068 0.000 0.680 209 A CB 1.956 21.070 19.000 0.190 0.000 1.279 209 A HN -0.035 nan 8.150 nan 0.000 0.411 210 V N -0.041 119.902 119.914 0.047 0.000 2.888 210 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 210 V C -0.078 176.033 176.094 0.028 0.000 1.114 210 V CA -0.030 62.290 62.300 0.033 0.000 0.940 210 V CB 1.858 33.694 31.823 0.022 0.000 1.021 210 V HN 1.854 nan 8.190 nan 0.000 0.426 211 A N 4.358 127.194 122.820 0.027 0.000 2.374 211 A HA 0.949 5.269 4.320 -0.000 0.000 0.305 211 A C -0.708 176.888 177.584 0.020 0.000 1.053 211 A CA -0.711 51.336 52.037 0.016 0.000 0.726 211 A CB 1.677 20.686 19.000 0.016 0.000 1.229 211 A HN 0.839 nan 8.150 nan 0.000 0.431 212 R N 1.618 122.124 120.500 0.010 0.000 2.673 212 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 212 R C -1.468 174.852 176.300 0.032 0.000 0.991 212 R CA -0.307 55.807 56.100 0.024 0.000 0.896 212 R CB 1.655 31.963 30.300 0.014 0.000 1.201 212 R HN 0.757 nan 8.270 nan 0.000 0.457 213 E N 2.810 123.049 120.200 0.064 0.000 2.489 213 E HA 0.254 4.604 4.350 -0.000 0.000 0.232 213 E C -0.881 175.786 176.600 0.111 0.000 0.990 213 E CA -0.575 55.892 56.400 0.111 0.000 0.768 213 E CB 1.703 31.491 29.700 0.146 0.000 1.270 213 E HN 0.700 nan 8.360 nan 0.000 0.423 214 A N 1.403 124.255 122.820 0.053 0.000 2.580 214 A HA 0.301 4.621 4.320 -0.000 0.000 0.244 214 A C 1.412 178.929 177.584 -0.112 0.000 1.045 214 A CA 1.213 53.250 52.037 0.000 0.000 0.761 214 A CB -0.306 18.701 19.000 0.012 0.000 0.962 214 A HN 0.879 nan 8.150 nan 0.000 0.512 215 G N 1.508 110.225 108.800 -0.137 0.000 2.176 215 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.253 215 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.253 215 G C 0.631 175.294 174.900 -0.394 0.000 0.979 215 G CA 0.823 45.756 45.100 -0.279 0.000 0.641 215 G HN 0.956 nan 8.290 nan 0.000 0.530 216 H N -0.939 118.142 119.070 0.018 0.000 2.162 216 H HA 0.407 4.963 4.556 -0.000 0.000 0.228 216 H C 1.255 176.593 175.328 0.017 0.000 0.941 216 H CA 1.083 57.140 56.048 0.015 0.000 1.213 216 H CB 0.826 30.595 29.762 0.013 0.000 1.318 216 H HN 0.467 nan 8.280 nan 0.000 0.496 217 R N 0.226 120.824 120.500 0.163 0.000 2.687 217 R HA 0.426 4.766 4.340 -0.000 0.000 0.265 217 R C -1.521 174.828 176.300 0.081 0.000 1.048 217 R CA -0.238 55.921 56.100 0.099 0.000 0.884 217 R CB 1.980 32.330 30.300 0.083 0.000 1.258 217 R HN 0.165 nan 8.270 nan 0.000 0.469 218 S N 1.186 116.931 115.700 0.074 0.000 2.599 218 S HA 0.597 5.067 4.470 -0.000 0.000 0.287 218 S C -1.503 173.136 174.600 0.065 0.000 1.105 218 S CA -0.867 57.374 58.200 0.070 0.000 0.899 218 S CB 2.054 65.307 63.200 0.088 0.000 1.100 218 S HN 0.429 nan 8.310 nan 0.000 0.482 219 K N 1.724 122.154 120.400 0.050 0.000 2.427 219 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 219 K C -1.135 175.483 176.600 0.030 0.000 0.931 219 K CA -0.601 55.710 56.287 0.039 0.000 0.793 219 K CB 1.901 34.418 32.500 0.028 0.000 1.211 219 K HN 0.678 nan 8.250 nan 0.000 0.426 220 I N -1.165 119.404 120.570 -0.002 0.000 2.533 220 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 220 I C -0.835 175.275 176.117 -0.012 0.000 1.056 220 I CA -0.958 60.315 61.300 -0.044 0.000 1.057 220 I CB 2.206 40.081 38.000 -0.208 0.000 1.240 220 I HN 0.521 nan 8.210 nan 0.000 0.423 221 A N 6.300 129.152 122.820 0.053 0.000 2.260 221 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 221 A C -0.188 177.401 177.584 0.007 0.000 1.257 221 A CA -0.511 51.600 52.037 0.124 0.000 0.871 221 A CB 1.052 20.259 19.000 0.344 0.000 1.166 221 A HN 1.082 nan 8.150 nan 0.000 0.522 222 V N 0.841 120.751 119.914 -0.008 0.000 2.960 222 V HA 0.985 5.105 4.120 -0.000 0.000 0.315 222 V C -0.487 175.600 176.094 -0.011 0.000 1.087 222 V CA -1.098 61.172 62.300 -0.049 0.000 0.982 222 V CB 1.714 33.486 31.823 -0.086 0.000 1.039 222 V HN 1.183 nan 8.190 nan 0.000 0.437 223 R N 1.102 121.582 120.500 -0.033 0.000 2.668 223 R HA 0.758 5.097 4.340 -0.000 0.000 0.272 223 R C -0.912 175.377 176.300 -0.019 0.000 1.019 223 R CA -0.389 55.710 56.100 -0.003 0.000 0.894 223 R CB 1.796 32.106 30.300 0.018 0.000 1.228 223 R HN 0.841 nan 8.270 nan 0.000 0.460 224 S N 0.615 116.311 115.700 -0.007 0.000 2.541 224 S HA 0.274 4.744 4.470 -0.000 0.000 0.283 224 S C -0.171 174.423 174.600 -0.009 0.000 1.196 224 S CA -0.758 57.437 58.200 -0.009 0.000 1.062 224 S CB 0.866 64.062 63.200 -0.006 0.000 1.009 224 S HN 0.713 nan 8.310 nan 0.000 0.502 225 N N 2.240 120.934 118.700 -0.010 0.000 2.236 225 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 225 N C -0.941 174.566 175.510 -0.005 0.000 1.114 225 N CA 0.245 53.289 53.050 -0.009 0.000 0.859 225 N CB 0.805 39.285 38.487 -0.012 0.000 0.982 225 N HN 0.349 nan 8.380 nan 0.000 0.493 226 V N 1.122 121.034 119.914 -0.004 0.000 2.444 226 V HA 0.526 4.646 4.120 -0.000 0.000 0.294 226 V C 0.115 176.208 176.094 -0.002 0.000 1.022 226 V CA -1.540 60.759 62.300 -0.002 0.000 0.850 226 V CB 1.361 33.184 31.823 -0.001 0.000 0.992 226 V HN 0.103 nan 8.190 nan 0.000 0.426 227 A N 3.550 126.369 122.820 -0.002 0.000 2.546 227 A HA 0.514 4.833 4.320 -0.000 0.000 0.243 227 A C 1.553 179.136 177.584 -0.002 0.000 1.063 227 A CA 0.899 52.935 52.037 -0.002 0.000 0.757 227 A CB -0.371 nan 19.000 nan 0.000 0.991 227 A HN 2.278 nan 8.150 nan 0.000 0.503 228 G N 0.524 109.323 108.800 -0.002 0.000 2.199 228 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.254 228 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.254 228 G C 0.106 175.005 174.900 -0.000 0.000 0.982 228 G CA 0.431 45.530 45.100 -0.001 0.000 0.632 228 G HN 1.657 nan 8.290 nan 0.000 0.529 229 L N 1.760 122.983 121.223 -0.000 0.000 2.265 229 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 229 L C 0.141 177.011 176.870 0.000 0.000 1.058 229 L CA -1.263 53.578 54.840 0.001 0.000 0.809 229 L CB 1.048 43.108 42.059 0.001 0.000 1.179 229 L HN 0.169 nan 8.230 nan 0.000 0.429 230 N N 4.168 122.869 118.700 0.002 0.000 2.415 230 N HA 0.154 4.894 4.740 -0.000 0.000 0.250 230 N C 0.778 176.289 175.510 0.001 0.000 1.127 230 N CA 0.622 53.673 53.050 0.001 0.000 0.945 230 N CB 1.455 39.945 38.487 0.004 0.000 1.196 230 N HN 0.851 nan 8.380 nan 0.000 0.499 231 A N 4.896 127.714 122.820 -0.003 0.000 1.883 231 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 231 A C 2.096 179.673 177.584 -0.012 0.000 1.186 231 A CA 1.507 53.538 52.037 -0.009 0.000 0.624 231 A CB -0.399 18.591 19.000 -0.015 0.000 0.822 231 A HN 0.744 nan 8.150 nan 0.000 0.444 232 K N -0.776 119.618 120.400 -0.010 0.000 2.057 232 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 232 K C 2.002 178.608 176.600 0.009 0.000 1.049 232 K CA 1.416 57.698 56.287 -0.009 0.000 0.931 232 K CB -0.550 31.948 32.500 -0.002 0.000 0.714 232 K HN 0.395 nan 8.250 nan 0.000 0.440 233 G N 0.140 108.947 108.800 0.012 0.000 2.422 233 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 233 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 233 G C 1.520 176.438 174.900 0.031 0.000 1.146 233 G CA 0.869 45.982 45.100 0.021 0.000 0.769 233 G HN 0.435 nan 8.290 nan 0.000 0.547 234 A N -0.126 122.710 122.820 0.027 0.000 1.930 234 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 234 A C 2.506 180.130 177.584 0.067 0.000 1.175 234 A CA 1.666 53.725 52.037 0.038 0.000 0.627 234 A CB -0.797 18.220 19.000 0.027 0.000 0.815 234 A HN 0.417 nan 8.150 nan 0.000 0.443 235 C N -0.820 118.518 119.300 0.063 0.000 2.446 235 C HA 0.088 4.548 4.460 -0.000 0.000 0.279 235 C C 2.479 177.594 174.990 0.209 0.000 1.366 235 C CA 0.600 59.697 59.018 0.132 0.000 1.763 235 C CB -1.224 26.499 27.740 -0.028 0.000 1.929 235 C HN 0.611 nan 8.230 nan 0.000 0.509 236 I N 0.389 121.033 120.570 0.122 0.000 2.400 236 I HA 0.181 4.351 4.170 -0.000 0.000 0.248 236 I C 1.412 177.581 176.117 0.087 0.000 1.109 236 I CA 1.492 62.861 61.300 0.114 0.000 1.425 236 I CB -0.657 37.386 38.000 0.072 0.000 1.094 236 I HN 0.494 nan 8.210 nan 0.000 0.425 237 G N 0.944 109.784 108.800 0.067 0.000 2.712 237 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 237 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 237 G C -2.087 172.834 174.900 0.034 0.000 1.181 237 G CA -0.391 44.738 45.100 0.048 0.000 0.762 237 G HN 0.016 nan 8.290 nan 0.000 0.641 238 P HA -0.152 nan 4.420 nan 0.000 0.218 238 P C 1.287 178.597 177.300 0.018 0.000 1.146 238 P CA 1.813 64.925 63.100 0.020 0.000 0.813 238 P CB 0.207 31.916 31.700 0.016 0.000 0.778 239 M N -1.924 117.687 119.600 0.018 0.000 2.596 239 M HA 0.337 4.817 4.480 -0.000 0.000 0.364 239 M C 0.551 176.861 176.300 0.018 0.000 1.158 239 M CA 0.361 55.670 55.300 0.015 0.000 0.940 239 M CB 0.333 32.940 32.600 0.011 0.000 1.388 239 M HN 0.066 nan 8.290 nan 0.000 0.522 240 G N 1.413 110.228 108.800 0.025 0.000 2.166 240 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 240 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 240 G C 0.764 175.680 174.900 0.026 0.000 0.986 240 G CA 0.890 46.008 45.100 0.031 0.000 0.683 240 G HN 0.659 nan 8.290 nan 0.000 0.527 241 Q N 0.201 120.012 119.800 0.018 0.000 2.230 241 Q HA 0.007 4.346 4.340 -0.000 0.000 0.202 241 Q C 2.351 178.350 176.000 -0.002 0.000 0.963 241 Q CA 1.281 57.087 55.803 0.006 0.000 0.866 241 Q CB -0.260 28.479 28.738 0.002 0.000 0.931 241 Q HN 0.688 nan 8.270 nan 0.000 0.452 242 R N 0.565 121.074 120.500 0.016 0.000 2.061 242 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 242 R C 2.569 178.846 176.300 -0.038 0.000 1.140 242 R CA 1.385 57.488 56.100 0.005 0.000 0.940 242 R CB -0.673 29.666 30.300 0.065 0.000 0.839 242 R HN 0.176 nan 8.270 nan 0.000 0.429 243 V N 1.901 121.845 119.914 0.049 0.000 2.407 243 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 243 V C 2.475 178.546 176.094 -0.038 0.000 1.055 243 V CA 1.792 64.121 62.300 0.050 0.000 1.049 243 V CB -0.471 31.468 31.823 0.193 0.000 0.662 243 V HN 0.310 nan 8.190 nan 0.000 0.455 244 R N -0.066 120.425 120.500 -0.015 0.000 2.105 244 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 244 R C 2.016 178.281 176.300 -0.058 0.000 1.135 244 R CA 2.149 58.235 56.100 -0.025 0.000 0.967 244 R CB -0.451 29.843 30.300 -0.010 0.000 0.861 244 R HN 0.577 nan 8.270 nan 0.000 0.442 245 N N 0.221 118.873 118.700 -0.080 0.000 2.188 245 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 245 N C 1.807 177.232 175.510 -0.141 0.000 1.018 245 N CA 1.217 54.210 53.050 -0.095 0.000 0.858 245 N CB -0.203 38.231 38.487 -0.088 0.000 0.989 245 N HN 0.066 nan 8.380 nan 0.000 0.426 246 V N 1.520 121.292 119.914 -0.238 0.000 2.307 246 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 246 V C 2.328 178.319 176.094 -0.172 0.000 1.045 246 V CA 1.301 63.413 62.300 -0.313 0.000 1.024 246 V CB -0.426 30.970 31.823 -0.713 0.000 0.651 246 V HN 0.243 nan 8.190 nan 0.000 0.449 247 M N -0.318 119.210 119.600 -0.120 0.000 2.108 247 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 247 M C 2.515 178.785 176.300 -0.050 0.000 1.066 247 M CA 2.109 57.377 55.300 -0.054 0.000 1.107 247 M CB -0.525 32.063 32.600 -0.021 0.000 1.356 247 M HN 0.391 nan 8.290 nan 0.000 0.406 248 S N 0.076 115.742 115.700 -0.056 0.000 2.368 248 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 248 S C 1.765 176.334 174.600 -0.051 0.000 1.030 248 S CA 1.815 59.986 58.200 -0.048 0.000 0.999 248 S CB -0.174 62.999 63.200 -0.045 0.000 0.844 248 S HN 0.436 nan 8.310 nan 0.000 0.459 249 E N 1.063 121.227 120.200 -0.061 0.000 2.153 249 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 249 E C 1.173 177.747 176.600 -0.043 0.000 0.988 249 E CA 1.029 57.398 56.400 -0.052 0.000 0.811 249 E CB -0.307 29.358 29.700 -0.058 0.000 0.746 249 E HN 0.591 nan 8.360 nan 0.000 0.466 250 L N 0.346 121.542 121.223 -0.044 0.000 2.737 250 L HA 0.220 4.560 4.340 -0.000 0.000 0.236 250 L C 0.133 176.979 176.870 -0.040 0.000 1.219 250 L CA 0.118 54.939 54.840 -0.031 0.000 1.021 250 L CB -0.241 41.806 42.059 -0.020 0.000 1.291 250 L HN -0.029 nan 8.230 nan 0.000 0.470 251 S N 0.505 116.174 115.700 -0.050 0.000 3.587 251 S HA -0.222 4.248 4.470 -0.000 0.000 0.337 251 S C 1.303 175.877 174.600 -0.043 0.000 1.119 251 S CA 0.760 58.925 58.200 -0.058 0.000 0.976 251 S CB -1.421 61.731 63.200 -0.081 0.000 0.922 251 S HN 0.948 nan 8.310 nan 0.000 0.503 252 G N 0.150 108.931 108.800 -0.032 0.000 2.175 252 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 252 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 252 G C -0.259 174.638 174.900 -0.006 0.000 0.982 252 G CA 0.380 45.469 45.100 -0.018 0.000 0.641 252 G HN 0.845 nan 8.290 nan 0.000 0.527 253 E N 1.242 121.437 120.200 -0.008 0.000 2.529 253 E HA 0.261 4.611 4.350 -0.000 0.000 0.259 253 E C 0.593 177.211 176.600 0.030 0.000 0.966 253 E CA 0.174 56.580 56.400 0.010 0.000 0.937 253 E CB 0.272 29.977 29.700 0.008 0.000 0.923 253 E HN 0.403 nan 8.360 nan 0.000 0.468 254 K N 3.970 124.397 120.400 0.045 0.000 2.185 254 K HA 0.382 4.702 4.320 -0.000 0.000 0.271 254 K C -0.257 176.387 176.600 0.073 0.000 1.013 254 K CA -0.195 56.124 56.287 0.054 0.000 0.943 254 K CB 0.849 33.380 32.500 0.051 0.000 0.998 254 K HN 0.463 nan 8.250 nan 0.000 0.468 255 I N 2.074 122.698 120.570 0.090 0.000 2.534 255 I HA 0.140 4.309 4.170 -0.000 0.000 0.288 255 I C -1.012 175.165 176.117 0.100 0.000 1.077 255 I CA -0.892 60.480 61.300 0.120 0.000 1.051 255 I CB 2.090 40.219 38.000 0.214 0.000 1.234 255 I HN 0.423 nan 8.210 nan 0.000 0.425 256 D N 7.621 128.063 120.400 0.071 0.000 2.274 256 D HA 0.428 5.068 4.640 -0.000 0.000 0.239 256 D C -0.127 176.191 176.300 0.029 0.000 1.104 256 D CA -0.068 53.961 54.000 0.048 0.000 0.840 256 D CB 2.189 43.010 40.800 0.035 0.000 1.100 256 D HN 0.313 nan 8.370 nan 0.000 0.477 257 I N 3.683 124.263 120.570 0.018 0.000 2.312 257 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 257 I C 0.034 176.150 176.117 -0.001 0.000 1.031 257 I CA -0.525 60.756 61.300 -0.031 0.000 1.293 257 I CB 0.737 38.708 38.000 -0.048 0.000 1.403 257 I HN 0.067 nan 8.210 nan 0.000 0.484 258 I N 4.911 125.491 120.570 0.016 0.000 2.460 258 I HA 0.301 4.471 4.170 -0.000 0.000 0.298 258 I C 0.017 176.179 176.117 0.076 0.000 0.989 258 I CA -0.657 60.682 61.300 0.065 0.000 1.173 258 I CB 1.536 39.611 38.000 0.125 0.000 1.338 258 I HN 0.426 nan 8.210 nan 0.000 0.456 259 D N 4.242 124.683 120.400 0.068 0.000 2.312 259 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 259 D C -0.328 175.993 176.300 0.036 0.000 1.150 259 D CA 0.020 54.044 54.000 0.038 0.000 0.870 259 D CB 1.001 41.803 40.800 0.003 0.000 1.153 259 D HN 0.337 nan 8.370 nan 0.000 0.457 260 Y N 2.166 122.366 120.300 -0.166 0.000 2.326 260 Y HA 0.224 4.774 4.550 -0.000 0.000 0.333 260 Y C -0.137 175.536 175.900 -0.379 0.000 1.240 260 Y CA 0.246 58.049 58.100 -0.495 0.000 1.365 260 Y CB 0.829 38.993 38.460 -0.493 0.000 1.289 260 Y HN 0.220 nan 8.280 nan 0.000 0.548 261 D N 3.330 122.793 120.400 -1.562 0.000 2.947 261 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 261 D C -0.434 175.204 176.300 -1.103 0.000 1.230 261 D CA -0.378 53.064 54.000 -0.929 0.000 0.871 261 D CB 1.769 42.322 40.800 -0.411 0.000 1.671 261 D HN 0.718 nan 8.370 nan 0.000 0.507 262 D N 0.519 120.579 120.400 -0.566 0.000 2.218 262 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 262 D C 0.327 176.518 176.300 -0.182 0.000 0.976 262 D CA 0.962 54.800 54.000 -0.270 0.000 0.853 262 D CB 0.305 41.058 40.800 -0.077 0.000 0.939 262 D HN 0.376 nan 8.370 nan 0.000 0.481 263 D N 0.979 121.263 120.400 -0.194 0.000 2.336 263 D HA 0.011 4.651 4.640 -0.000 0.000 0.249 263 D C -1.406 174.797 176.300 -0.162 0.000 1.213 263 D CA -1.843 52.078 54.000 -0.132 0.000 0.870 263 D CB 1.846 42.576 40.800 -0.117 0.000 1.076 263 D HN -0.008 nan 8.370 nan 0.000 0.483 264 P HA -0.180 nan 4.420 nan 0.000 0.218 264 P C 1.071 178.070 177.300 -0.501 0.000 1.148 264 P CA 0.980 63.880 63.100 -0.332 0.000 0.822 264 P CB 0.256 31.709 31.700 -0.411 0.000 0.784 265 A N 0.633 123.225 122.820 -0.380 0.000 1.902 265 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 265 A C 2.434 179.891 177.584 -0.211 0.000 1.181 265 A CA 1.246 53.096 52.037 -0.312 0.000 0.623 265 A CB -1.005 17.881 19.000 -0.191 0.000 0.818 265 A HN 0.080 nan 8.150 nan 0.000 0.443 266 R N -1.848 118.559 120.500 -0.154 0.000 2.090 266 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 266 R C 2.097 178.367 176.300 -0.050 0.000 1.110 266 R CA 1.279 57.318 56.100 -0.102 0.000 0.973 266 R CB -0.493 29.747 30.300 -0.101 0.000 0.869 266 R HN 0.701 nan 8.270 nan 0.000 0.440 267 F N 1.077 120.856 119.950 -0.285 0.000 2.134 267 F HA -0.220 4.308 4.527 0.000 0.000 0.299 267 F C 2.130 177.802 175.800 -0.213 0.000 1.097 267 F CA 0.778 58.617 58.000 -0.270 0.000 1.264 267 F CB 0.130 38.931 39.000 -0.333 0.000 1.001 267 F HN -0.241 nan 8.300 nan 0.000 0.479 268 V N 0.653 120.383 119.914 -0.306 0.000 2.343 268 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 268 V C 2.677 178.650 176.094 -0.201 0.000 1.051 268 V CA 1.753 63.837 62.300 -0.361 0.000 1.036 268 V CB -1.231 30.364 31.823 -0.380 0.000 0.654 268 V HN 0.494 nan 8.190 nan 0.000 0.451 269 A N 0.424 123.160 122.820 -0.140 0.000 1.877 269 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 269 A C 2.047 179.598 177.584 -0.055 0.000 1.186 269 A CA 2.069 54.055 52.037 -0.085 0.000 0.620 269 A CB -0.689 18.269 19.000 -0.070 0.000 0.822 269 A HN 0.595 nan 8.150 nan 0.000 0.443 270 N N 0.620 119.304 118.700 -0.027 0.000 2.120 270 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 270 N C 1.777 177.290 175.510 0.005 0.000 1.024 270 N CA 1.594 54.654 53.050 0.017 0.000 0.852 270 N CB -0.645 37.893 38.487 0.086 0.000 1.003 270 N HN 0.474 nan 8.380 nan 0.000 0.424 271 A N 0.647 123.434 122.820 -0.055 0.000 2.070 271 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 271 A C 2.120 179.664 177.584 -0.067 0.000 1.159 271 A CA 0.749 52.729 52.037 -0.095 0.000 0.656 271 A CB -0.563 18.268 19.000 -0.283 0.000 0.800 271 A HN 0.243 nan 8.150 nan 0.000 0.453 272 L N 0.271 121.456 121.223 -0.063 0.000 2.599 272 L HA 0.024 4.364 4.340 -0.000 0.000 0.230 272 L C 0.668 177.527 176.870 -0.019 0.000 1.141 272 L CA -0.355 54.460 54.840 -0.042 0.000 0.877 272 L CB -0.218 41.815 42.059 -0.044 0.000 1.009 272 L HN 0.158 nan 8.230 nan 0.000 0.447 273 S N 1.195 116.888 115.700 -0.011 0.000 2.563 273 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 273 S C -1.118 173.486 174.600 0.006 0.000 1.331 273 S CA -0.800 57.401 58.200 0.002 0.000 1.047 273 S CB 0.484 63.690 63.200 0.009 0.000 0.859 273 S HN 0.147 nan 8.310 nan 0.000 0.514 274 P HA 0.002 nan 4.420 nan 0.000 0.230 274 P C 0.167 177.474 177.300 0.012 0.000 1.158 274 P CA 0.486 63.594 63.100 0.013 0.000 0.769 274 P CB -0.032 31.679 31.700 0.018 0.000 0.807 275 A N 0.997 123.822 122.820 0.008 0.000 2.445 275 A HA 0.292 4.612 4.320 -0.000 0.000 0.242 275 A C 0.513 178.100 177.584 0.005 0.000 1.075 275 A CA 0.099 52.142 52.037 0.010 0.000 0.777 275 A CB 0.203 19.206 19.000 0.005 0.000 1.013 275 A HN -0.078 nan 8.150 nan 0.000 0.493 276 K N 0.826 121.232 120.400 0.010 0.000 2.156 276 K HA 0.643 4.962 4.320 -0.000 0.000 0.254 276 K C -0.771 175.830 176.600 0.002 0.000 0.950 276 K CA -0.483 55.806 56.287 0.003 0.000 0.849 276 K CB 1.825 34.329 32.500 0.006 0.000 1.100 276 K HN 0.399 nan 8.250 nan 0.000 0.434 277 V N 1.572 121.482 119.914 -0.008 0.000 3.046 277 V HA 0.256 4.376 4.120 -0.000 0.000 0.316 277 V C 1.230 177.317 176.094 -0.011 0.000 1.104 277 V CA -0.702 61.592 62.300 -0.010 0.000 1.006 277 V CB 2.083 33.892 31.823 -0.022 0.000 1.058 277 V HN 0.534 nan 8.190 nan 0.000 0.440 278 V N 1.180 121.089 119.914 -0.009 0.000 2.379 278 V HA 0.099 4.219 4.120 -0.000 0.000 0.243 278 V C 0.719 176.803 176.094 -0.016 0.000 1.035 278 V CA 1.610 63.904 62.300 -0.010 0.000 1.035 278 V CB 0.471 32.292 31.823 -0.004 0.000 0.673 278 V HN 0.996 nan 8.190 nan 0.000 0.457 279 S N -1.821 113.868 115.700 -0.019 0.000 2.588 279 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 279 S C -1.387 173.194 174.600 -0.032 0.000 1.157 279 S CA -0.664 57.521 58.200 -0.025 0.000 0.824 279 S CB 2.285 65.475 63.200 -0.018 0.000 1.126 279 S HN -0.047 nan 8.310 nan 0.000 0.464 280 V N 1.607 121.495 119.914 -0.044 0.000 2.525 280 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 280 V C -0.543 175.524 176.094 -0.046 0.000 1.034 280 V CA -0.472 61.794 62.300 -0.056 0.000 0.863 280 V CB 1.736 33.498 31.823 -0.103 0.000 0.999 280 V HN 0.964 nan 8.190 nan 0.000 0.423 281 S N 3.231 118.921 115.700 -0.018 0.000 2.454 281 S HA 0.554 5.024 4.470 -0.000 0.000 0.306 281 S C -0.241 174.386 174.600 0.045 0.000 1.100 281 S CA -0.527 57.678 58.200 0.007 0.000 1.087 281 S CB 1.883 65.094 63.200 0.019 0.000 1.019 281 S HN 0.463 nan 8.310 nan 0.000 0.480 282 V N 5.361 125.315 119.914 0.066 0.000 2.427 282 V HA 0.116 4.236 4.120 -0.000 0.000 0.268 282 V C 0.851 177.036 176.094 0.151 0.000 1.046 282 V CA -0.057 62.352 62.300 0.180 0.000 0.970 282 V CB 0.298 32.243 31.823 0.203 0.000 1.001 282 V HN 0.829 nan 8.190 nan 0.000 0.476 283 I N 2.816 123.483 120.570 0.163 0.000 2.400 283 I HA 0.140 4.310 4.170 -0.000 0.000 0.248 283 I C 0.745 176.907 176.117 0.075 0.000 1.109 283 I CA 1.129 62.486 61.300 0.094 0.000 1.425 283 I CB -0.309 37.737 38.000 0.076 0.000 1.094 283 I HN 0.687 nan 8.210 nan 0.000 0.425 284 D N -1.045 119.403 120.400 0.080 0.000 2.764 284 D HA 0.176 4.816 4.640 -0.000 0.000 0.227 284 D C 0.535 176.815 176.300 -0.033 0.000 1.347 284 D CA -0.249 53.762 54.000 0.018 0.000 0.953 284 D CB 1.597 42.380 40.800 -0.028 0.000 1.476 284 D HN -0.116 nan 8.370 nan 0.000 0.585 285 Q N 1.539 121.347 119.800 0.014 0.000 2.050 285 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 285 Q C 1.304 177.213 176.000 -0.152 0.000 0.980 285 Q CA 2.304 58.109 55.803 0.003 0.000 0.840 285 Q CB -0.077 28.711 28.738 0.084 0.000 0.898 285 Q HN 0.597 nan 8.270 nan 0.000 0.424 286 T N -0.009 114.482 114.554 -0.105 0.000 2.746 286 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 286 T C 1.530 176.116 174.700 -0.190 0.000 1.039 286 T CA 1.384 63.413 62.100 -0.118 0.000 1.142 286 T CB -0.411 68.416 68.868 -0.069 0.000 0.866 286 T HN 0.445 nan 8.240 nan 0.000 0.444 287 A N 0.368 123.061 122.820 -0.211 0.000 2.218 287 A HA 0.274 4.594 4.320 -0.000 0.000 0.209 287 A C 0.796 178.132 177.584 -0.414 0.000 1.168 287 A CA -0.098 51.798 52.037 -0.234 0.000 0.804 287 A CB -0.220 18.690 19.000 -0.150 0.000 0.834 287 A HN 0.500 nan 8.150 nan 0.000 0.482 288 R N -1.683 118.395 120.500 -0.703 0.000 3.152 288 R HA -0.173 4.167 4.340 -0.000 0.000 0.252 288 R C -0.127 175.668 176.300 -0.843 0.000 0.930 288 R CA 0.430 55.572 56.100 -1.595 0.000 0.642 288 R CB -2.252 27.048 30.300 -1.666 0.000 1.205 288 R HN 0.732 nan 8.270 nan 0.000 0.452 289 A N 0.711 123.340 122.820 -0.317 0.000 2.318 289 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 289 A C -0.150 177.636 177.584 0.337 0.000 1.159 289 A CA 0.156 52.231 52.037 0.063 0.000 0.799 289 A CB 1.614 20.615 19.000 0.001 0.000 1.194 289 A HN 0.536 nan 8.150 nan 0.000 0.479 290 A N 2.262 125.296 122.820 0.356 0.000 2.454 290 A HA 0.841 5.161 4.320 -0.000 0.000 0.302 290 A C -0.271 177.383 177.584 0.117 0.000 1.079 290 A CA -0.730 51.459 52.037 0.254 0.000 0.731 290 A CB 1.222 20.337 19.000 0.192 0.000 1.299 290 A HN 0.932 nan 8.150 nan 0.000 0.413 291 R N 1.394 121.935 120.500 0.069 0.000 2.387 291 R HA 0.649 4.989 4.340 -0.000 0.000 0.314 291 R C -1.874 174.434 176.300 0.013 0.000 0.958 291 R CA -0.286 55.836 56.100 0.037 0.000 0.846 291 R CB 1.419 31.738 30.300 0.032 0.000 1.147 291 R HN 0.486 nan 8.270 nan 0.000 0.447 292 V N 5.111 125.028 119.914 0.005 0.000 2.487 292 V HA 0.328 4.447 4.120 -0.000 0.000 0.298 292 V C -0.315 175.776 176.094 -0.005 0.000 1.028 292 V CA -0.872 61.422 62.300 -0.010 0.000 0.860 292 V CB 1.841 33.652 31.823 -0.020 0.000 0.991 292 V HN 0.517 nan 8.190 nan 0.000 0.427 293 V N 5.824 125.734 119.914 -0.006 0.000 2.407 293 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 293 V C -0.079 176.015 176.094 0.000 0.000 1.037 293 V CA -0.322 61.977 62.300 -0.001 0.000 0.900 293 V CB 1.689 33.512 31.823 0.000 0.000 0.983 293 V HN 0.631 nan 8.190 nan 0.000 0.459 294 V N 7.815 127.733 119.914 0.006 0.000 2.495 294 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 294 V C -2.112 173.997 176.094 0.025 0.000 1.031 294 V CA -1.831 60.476 62.300 0.012 0.000 0.871 294 V CB 2.177 34.006 31.823 0.009 0.000 0.988 294 V HN 0.729 nan 8.190 nan 0.000 0.432 295 P HA 0.173 nan 4.420 nan 0.000 0.272 295 P C 0.024 177.381 177.300 0.095 0.000 1.230 295 P CA -0.118 63.017 63.100 0.059 0.000 0.788 295 P CB 1.099 32.831 31.700 0.053 0.000 0.949 296 D N 0.853 121.331 120.400 0.131 0.000 2.160 296 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 296 D C 1.502 177.893 176.300 0.152 0.000 1.003 296 D CA 1.739 55.826 54.000 0.145 0.000 0.846 296 D CB -0.765 40.160 40.800 0.209 0.000 0.949 296 D HN 0.384 nan 8.370 nan 0.000 0.446 297 F N 0.494 120.441 119.950 -0.006 0.000 2.546 297 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 297 F C 2.178 177.975 175.800 -0.006 0.000 1.120 297 F CA 0.639 58.636 58.000 -0.005 0.000 1.456 297 F CB -0.002 38.995 39.000 -0.005 0.000 1.088 297 F HN -0.044 nan 8.300 nan 0.000 0.572 298 Q N -0.980 118.908 119.800 0.148 0.000 2.319 298 Q HA 0.098 4.437 4.340 -0.000 0.000 0.209 298 Q C 2.166 178.187 176.000 0.034 0.000 0.884 298 Q CA 0.068 55.918 55.803 0.078 0.000 0.938 298 Q CB -0.169 28.606 28.738 0.062 0.000 1.098 298 Q HN 0.375 nan 8.270 nan 0.000 0.517 299 L N 1.606 122.843 121.223 0.023 0.000 1.989 299 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 299 L C 2.360 179.223 176.870 -0.012 0.000 1.071 299 L CA 2.376 57.216 54.840 0.000 0.000 0.749 299 L CB -0.753 41.301 42.059 -0.009 0.000 0.890 299 L HN 0.242 nan 8.230 nan 0.000 0.431 300 S N -1.390 114.295 115.700 -0.025 0.000 2.399 300 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 300 S C 2.078 176.669 174.600 -0.015 0.000 1.022 300 S CA 1.441 59.625 58.200 -0.028 0.000 0.983 300 S CB -0.906 62.269 63.200 -0.042 0.000 0.803 300 S HN 0.469 nan 8.310 nan 0.000 0.480 301 L N 1.076 122.296 121.223 -0.005 0.000 2.072 301 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 301 L C 3.196 180.065 176.870 -0.002 0.000 1.079 301 L CA 1.103 55.944 54.840 0.002 0.000 0.752 301 L CB -0.801 41.266 42.059 0.013 0.000 0.906 301 L HN 0.480 nan 8.230 nan 0.000 0.436 302 A N 0.180 122.999 122.820 -0.002 0.000 1.933 302 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 302 A C 2.152 179.729 177.584 -0.011 0.000 1.175 302 A CA 1.529 53.562 52.037 -0.006 0.000 0.628 302 A CB -0.533 18.464 19.000 -0.005 0.000 0.814 302 A HN 0.370 nan 8.150 nan 0.000 0.444 303 I N -1.297 119.265 120.570 -0.013 0.000 2.235 303 I HA 0.175 4.345 4.170 -0.000 0.000 0.241 303 I C 1.468 177.574 176.117 -0.019 0.000 1.085 303 I CA 0.873 62.163 61.300 -0.016 0.000 1.378 303 I CB -0.765 37.224 38.000 -0.018 0.000 1.076 303 I HN 0.532 nan 8.210 nan 0.000 0.415 304 G N 2.022 110.811 108.800 -0.018 0.000 2.814 304 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.677 304 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.677 304 G C -0.284 174.599 174.900 -0.028 0.000 1.429 304 G CA -0.354 44.735 45.100 -0.019 0.000 0.868 304 G HN 0.512 nan 8.290 nan 0.000 0.553 305 K N 0.261 120.643 120.400 -0.031 0.000 2.453 305 K HA 0.348 4.668 4.320 -0.000 0.000 0.280 305 K C 0.413 176.976 176.600 -0.061 0.000 1.045 305 K CA 0.829 57.090 56.287 -0.043 0.000 1.059 305 K CB 0.447 32.921 32.500 -0.042 0.000 0.901 305 K HN 0.781 nan 8.250 nan 0.000 0.475 306 E N 1.833 122.000 120.200 -0.055 0.000 2.722 306 E HA -0.233 4.117 4.350 -0.000 0.000 0.265 306 E C 0.751 177.320 176.600 -0.052 0.000 1.081 306 E CA 1.266 57.631 56.400 -0.058 0.000 0.781 306 E CB -1.745 27.904 29.700 -0.085 0.000 1.372 306 E HN 1.128 nan 8.360 nan 0.000 0.423 307 G N -0.437 108.338 108.800 -0.041 0.000 2.148 307 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.254 307 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.254 307 G C 0.733 175.612 174.900 -0.034 0.000 0.981 307 G CA 0.923 46.004 45.100 -0.033 0.000 0.670 307 G HN 0.464 nan 8.290 nan 0.000 0.528 308 Q N -0.082 119.691 119.800 -0.045 0.000 2.045 308 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 308 Q C 2.306 178.293 176.000 -0.021 0.000 0.991 308 Q CA 2.395 58.174 55.803 -0.042 0.000 0.851 308 Q CB -0.276 28.430 28.738 -0.052 0.000 0.911 308 Q HN 0.620 nan 8.270 nan 0.000 0.418 309 N N -0.498 118.191 118.700 -0.018 0.000 2.084 309 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 309 N C 1.529 177.029 175.510 -0.018 0.000 1.030 309 N CA 1.744 54.786 53.050 -0.013 0.000 0.849 309 N CB -0.296 38.185 38.487 -0.011 0.000 1.012 309 N HN 0.371 nan 8.380 nan 0.000 0.423 310 A N 0.533 123.342 122.820 -0.019 0.000 1.898 310 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 310 A C 2.232 179.806 177.584 -0.018 0.000 1.181 310 A CA 1.034 53.060 52.037 -0.019 0.000 0.620 310 A CB -0.448 18.543 19.000 -0.016 0.000 0.819 310 A HN 0.282 nan 8.150 nan 0.000 0.442 311 R N -0.675 119.815 120.500 -0.016 0.000 2.073 311 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 311 R C 2.095 178.388 176.300 -0.012 0.000 1.134 311 R CA 1.497 57.589 56.100 -0.013 0.000 0.952 311 R CB -0.539 29.752 30.300 -0.015 0.000 0.850 311 R HN 0.518 nan 8.270 nan 0.000 0.433 312 L N 0.008 121.224 121.223 -0.012 0.000 2.046 312 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 312 L C 2.673 179.528 176.870 -0.025 0.000 1.077 312 L CA 1.198 56.033 54.840 -0.009 0.000 0.747 312 L CB -0.536 41.523 42.059 0.001 0.000 0.896 312 L HN 0.243 nan 8.230 nan 0.000 0.432 313 A N -0.039 122.757 122.820 -0.039 0.000 1.933 313 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 313 A C 2.519 180.052 177.584 -0.085 0.000 1.175 313 A CA 1.701 53.691 52.037 -0.079 0.000 0.628 313 A CB -0.645 18.307 19.000 -0.081 0.000 0.814 313 A HN 0.405 nan 8.150 nan 0.000 0.444 314 A N -0.284 122.514 122.820 -0.037 0.000 1.898 314 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 314 A C 2.237 179.824 177.584 0.005 0.000 1.181 314 A CA 1.777 53.813 52.037 -0.001 0.000 0.620 314 A CB -0.443 18.564 19.000 0.011 0.000 0.819 314 A HN 0.549 nan 8.150 nan 0.000 0.442 315 R N -0.937 119.561 120.500 -0.003 0.000 2.092 315 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 315 R C 1.975 178.283 176.300 0.014 0.000 1.119 315 R CA 1.345 57.450 56.100 0.007 0.000 0.970 315 R CB -0.379 29.923 30.300 0.003 0.000 0.864 315 R HN 0.412 nan 8.270 nan 0.000 0.440 316 L N 0.528 121.745 121.223 -0.010 0.000 2.046 316 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 316 L C 2.216 179.087 176.870 0.003 0.000 1.077 316 L CA 2.469 57.311 54.840 0.004 0.000 0.747 316 L CB -0.498 41.541 42.059 -0.033 0.000 0.896 316 L HN 0.441 nan 8.230 nan 0.000 0.432 317 T N -4.708 109.762 114.554 -0.141 0.000 3.035 317 T HA 0.274 4.624 4.350 -0.000 0.000 0.259 317 T C 1.555 176.400 174.700 0.242 0.000 1.078 317 T CA 0.491 62.497 62.100 -0.156 0.000 1.132 317 T CB -0.030 68.570 68.868 -0.446 0.000 0.900 317 T HN 0.580 nan 8.240 nan 0.000 0.480 318 G N 0.236 109.136 108.800 0.166 0.000 2.176 318 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 318 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 318 G C -0.280 174.676 174.900 0.092 0.000 0.979 318 G CA -0.194 44.985 45.100 0.132 0.000 0.641 318 G HN 0.525 nan 8.290 nan 0.000 0.530 319 W N 1.030 122.299 121.300 -0.052 0.000 2.496 319 W HA 0.762 5.422 4.660 -0.000 0.000 0.327 319 W C 0.868 177.359 176.519 -0.047 0.000 1.086 319 W CA -1.039 56.280 57.345 -0.044 0.000 1.222 319 W CB 0.733 30.158 29.460 -0.058 0.000 1.304 319 W HN 0.007 nan 8.180 nan 0.000 0.547 320 R N 3.013 123.582 120.500 0.116 0.000 2.340 320 R HA 0.465 4.805 4.340 -0.000 0.000 0.300 320 R C -0.563 175.809 176.300 0.120 0.000 1.069 320 R CA -0.439 55.704 56.100 0.072 0.000 0.984 320 R CB 0.596 30.904 30.300 0.014 0.000 1.003 320 R HN 0.397 nan 8.270 nan 0.000 0.459 321 I N 2.034 122.650 120.570 0.076 0.000 2.389 321 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 321 I C -0.531 175.607 176.117 0.035 0.000 0.999 321 I CA -0.718 60.619 61.300 0.062 0.000 1.129 321 I CB 1.875 39.893 38.000 0.030 0.000 1.288 321 I HN 0.459 nan 8.210 nan 0.000 0.444 322 D N 7.789 128.211 120.400 0.036 0.000 2.373 322 D HA 0.407 5.047 4.640 -0.000 0.000 0.227 322 D C -0.511 175.798 176.300 0.014 0.000 1.091 322 D CA -0.229 53.784 54.000 0.022 0.000 0.840 322 D CB 0.885 41.701 40.800 0.025 0.000 1.060 322 D HN 0.291 nan 8.370 nan 0.000 0.502 323 I N 4.372 124.946 120.570 0.007 0.000 2.371 323 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 323 I C 0.845 176.964 176.117 0.003 0.000 1.028 323 I CA -0.437 60.864 61.300 0.002 0.000 1.345 323 I CB 0.740 38.738 38.000 -0.002 0.000 1.407 323 I HN 0.187 nan 8.210 nan 0.000 0.501 324 R N 3.566 124.069 120.500 0.004 0.000 2.854 324 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 324 R C -0.105 176.199 176.300 0.006 0.000 0.994 324 R CA -0.907 55.195 56.100 0.005 0.000 0.945 324 R CB 2.001 32.304 30.300 0.006 0.000 1.194 324 R HN 0.732 nan 8.270 nan 0.000 0.476 325 G N -0.346 108.458 108.800 0.007 0.000 2.537 325 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.273 325 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.273 325 G C 0.109 175.016 174.900 0.012 0.000 1.189 325 G CA -0.116 44.990 45.100 0.011 0.000 0.881 325 G HN 0.671 nan 8.290 nan 0.000 0.535 326 D N -0.487 119.924 120.400 0.017 0.000 2.289 326 D HA 0.140 4.780 4.640 -0.000 0.000 0.207 326 D C 1.536 177.845 176.300 0.014 0.000 0.966 326 D CA 1.030 55.039 54.000 0.015 0.000 0.868 326 D CB 0.141 40.953 40.800 0.020 0.000 0.943 326 D HN 0.416 nan 8.370 nan 0.000 0.514 327 A N 0.698 123.528 122.820 0.016 0.000 3.248 327 A HA 0.448 4.768 4.320 -0.000 0.000 0.315 327 A C -2.373 175.218 177.584 0.011 0.000 0.974 327 A CA -1.049 50.996 52.037 0.014 0.000 0.939 327 A CB 0.090 19.102 19.000 0.018 0.000 1.061 327 A HN 0.012 nan 8.150 nan 0.000 0.481 328 P HA 0.156 nan 4.420 nan 0.000 0.257 328 P C -1.535 175.769 177.300 0.006 0.000 1.189 328 P CA -0.146 62.958 63.100 0.007 0.000 0.780 328 P CB 0.244 31.947 31.700 0.006 0.000 0.772 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.103 63.100 0.005 0.000 0.800 329 P CB 0.000 31.703 31.700 0.004 0.000 0.726