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 3k8v_1_A DATA FIRST_RESID 44 DATA SEQUENCE DAAGLAISDR MTAQIKGLTQ AQRNANDGIS LAQTAEGALG EISNNLQRIR DATA SEQUENCE ELAVQASNGT NTQTDRDALQ AEVTQLQSEI QRVAEQTSFN GQKLLDGSFN DATA SEQUENCE GVQFQIGANA GETIGVSKIM NAQTASLGGS LTRTTSTIDA TDLTKYDTAM DATA SEQUENCE AAGDLTINGV DVGKIDAAST AQERAAQLTE AINRVSSQTN VGASYDKTTG DATA SEQUENCE QVTLTSNAAI AVAGAANDAT VAGWANNATT GTATTTTGIN SLTVSSFTNA DATA SEQUENCE QQTITQIDNA LKDINTARAD LGAVQNRFTS TVANLQSMTE NLSSARGRVT DATA SEQUENCE DADFASETAN LSRAQILQQA LEH 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.302 176.300 0.003 0.000 2.045 44 D CA 0.000 54.001 54.000 0.002 0.000 0.868 44 D CB 0.000 40.801 40.800 0.001 0.000 0.688 45 A N 1.024 123.846 122.820 0.003 0.000 1.917 45 A HA 0.022 4.339 4.320 -0.004 0.000 0.219 45 A C 2.326 179.913 177.584 0.004 0.000 1.182 45 A CA 2.637 54.675 52.037 0.003 0.000 0.633 45 A CB -0.709 18.293 19.000 0.003 0.000 0.819 45 A HN 0.320 nan 8.150 nan 0.000 0.448 46 A N -0.753 122.070 122.820 0.004 0.000 1.930 46 A HA 0.175 4.492 4.320 -0.004 0.000 0.217 46 A C 2.406 179.994 177.584 0.006 0.000 1.175 46 A CA 1.823 53.863 52.037 0.005 0.000 0.627 46 A CB -1.312 17.691 19.000 0.005 0.000 0.815 46 A HN 0.749 nan 8.150 nan 0.000 0.443 47 G N -0.118 108.685 108.800 0.006 0.000 2.418 47 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.217 47 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.217 47 G C 1.543 176.448 174.900 0.009 0.000 1.158 47 G CA 1.053 46.158 45.100 0.008 0.000 0.771 47 G HN 0.430 nan 8.290 nan 0.000 0.545 48 L N 0.659 121.886 121.223 0.007 0.000 2.056 48 L HA 0.013 4.351 4.340 -0.004 0.000 0.207 48 L C 3.388 180.263 176.870 0.008 0.000 1.078 48 L CA 1.008 55.852 54.840 0.007 0.000 0.749 48 L CB -0.368 41.694 42.059 0.006 0.000 0.901 48 L HN 0.279 nan 8.230 nan 0.000 0.433 49 A N 0.199 123.024 122.820 0.007 0.000 1.902 49 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 49 A C 2.229 179.818 177.584 0.009 0.000 1.181 49 A CA 1.577 53.619 52.037 0.007 0.000 0.623 49 A CB -0.632 18.372 19.000 0.007 0.000 0.818 49 A HN 0.358 nan 8.150 nan 0.000 0.443 50 I N -0.782 119.794 120.570 0.009 0.000 2.233 50 I HA -0.176 3.992 4.170 -0.004 0.000 0.243 50 I C 2.693 178.817 176.117 0.012 0.000 1.093 50 I CA 1.247 62.553 61.300 0.010 0.000 1.380 50 I CB -0.333 37.673 38.000 0.010 0.000 1.067 50 I HN 0.205 nan 8.210 nan 0.000 0.413 51 S N 0.322 116.030 115.700 0.013 0.000 2.370 51 S HA -0.265 4.203 4.470 -0.004 0.000 0.226 51 S C 1.650 176.259 174.600 0.015 0.000 1.033 51 S CA 1.923 60.133 58.200 0.015 0.000 1.011 51 S CB -0.346 62.864 63.200 0.016 0.000 0.852 51 S HN 0.434 nan 8.310 nan 0.000 0.457 52 D N 0.388 120.796 120.400 0.013 0.000 2.144 52 D HA 0.013 4.651 4.640 -0.004 0.000 0.200 52 D C 2.255 178.562 176.300 0.012 0.000 0.978 52 D CA 0.840 54.847 54.000 0.012 0.000 0.833 52 D CB 0.064 40.870 40.800 0.010 0.000 0.961 52 D HN 0.203 nan 8.370 nan 0.000 0.470 53 R N -0.578 119.929 120.500 0.012 0.000 2.092 53 R HA -0.044 4.293 4.340 -0.004 0.000 0.231 53 R C 2.185 178.493 176.300 0.013 0.000 1.119 53 R CA 0.769 56.876 56.100 0.012 0.000 0.970 53 R CB -0.090 30.216 30.300 0.011 0.000 0.864 53 R HN 0.265 nan 8.270 nan 0.000 0.440 54 M N -0.071 119.536 119.600 0.013 0.000 2.117 54 M HA -0.134 4.343 4.480 -0.004 0.000 0.262 54 M C 2.084 178.392 176.300 0.015 0.000 1.065 54 M CA 1.807 57.115 55.300 0.014 0.000 1.114 54 M CB -0.928 31.681 32.600 0.015 0.000 1.361 54 M HN 0.115 nan 8.290 nan 0.000 0.408 55 T N 1.097 115.660 114.554 0.015 0.000 2.708 55 T HA -0.060 4.287 4.350 -0.004 0.000 0.266 55 T C 1.902 176.611 174.700 0.015 0.000 1.037 55 T CA 1.648 63.757 62.100 0.015 0.000 1.146 55 T CB -0.348 68.530 68.868 0.015 0.000 0.865 55 T HN 0.487 nan 8.240 nan 0.000 0.435 56 A N 1.452 124.281 122.820 0.014 0.000 1.908 56 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 56 A C 2.400 179.993 177.584 0.016 0.000 1.181 56 A CA 1.312 53.358 52.037 0.014 0.000 0.627 56 A CB -0.557 18.451 19.000 0.013 0.000 0.818 56 A HN 0.332 nan 8.150 nan 0.000 0.445 57 Q N -0.324 119.485 119.800 0.016 0.000 2.020 57 Q HA -0.114 4.223 4.340 -0.004 0.000 0.202 57 Q C 2.228 178.238 176.000 0.017 0.000 0.982 57 Q CA 1.575 57.388 55.803 0.017 0.000 0.838 57 Q CB -0.485 28.262 28.738 0.015 0.000 0.899 57 Q HN 0.766 nan 8.270 nan 0.000 0.423 58 I N 0.827 121.407 120.570 0.016 0.000 2.118 58 I HA -0.330 3.837 4.170 -0.004 0.000 0.241 58 I C 2.388 178.515 176.117 0.017 0.000 1.070 58 I CA 1.448 62.757 61.300 0.016 0.000 1.327 58 I CB -0.231 37.778 38.000 0.014 0.000 1.034 58 I HN 0.173 nan 8.210 nan 0.000 0.405 59 K N 0.512 120.922 120.400 0.017 0.000 2.057 59 K HA -0.087 4.231 4.320 -0.004 0.000 0.206 59 K C 2.202 178.814 176.600 0.020 0.000 1.050 59 K CA 1.397 57.694 56.287 0.017 0.000 0.935 59 K CB -0.487 32.023 32.500 0.016 0.000 0.715 59 K HN 0.445 nan 8.250 nan 0.000 0.439 60 G N 1.407 110.220 108.800 0.021 0.000 2.418 60 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.217 60 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.217 60 G C 1.446 176.364 174.900 0.030 0.000 1.158 60 G CA 0.527 45.643 45.100 0.026 0.000 0.771 60 G HN 0.095 nan 8.290 nan 0.000 0.545 61 L N 0.538 121.778 121.223 0.028 0.000 2.217 61 L HA -0.012 4.325 4.340 -0.004 0.000 0.211 61 L C 3.014 179.902 176.870 0.030 0.000 1.107 61 L CA 1.132 55.990 54.840 0.031 0.000 0.783 61 L CB -0.518 41.557 42.059 0.026 0.000 0.919 61 L HN 0.175 nan 8.230 nan 0.000 0.442 62 T N -1.324 113.245 114.554 0.026 0.000 2.812 62 T HA -0.131 4.217 4.350 -0.004 0.000 0.264 62 T C 1.934 176.651 174.700 0.028 0.000 1.042 62 T CA 0.838 62.953 62.100 0.024 0.000 1.140 62 T CB -0.027 68.853 68.868 0.019 0.000 0.870 62 T HN 0.217 nan 8.240 nan 0.000 0.445 63 Q N 0.912 120.730 119.800 0.030 0.000 2.119 63 Q HA 0.133 4.471 4.340 -0.004 0.000 0.201 63 Q C 2.629 178.658 176.000 0.048 0.000 0.972 63 Q CA 1.303 57.128 55.803 0.035 0.000 0.847 63 Q CB -0.669 28.088 28.738 0.033 0.000 0.903 63 Q HN 0.570 nan 8.270 nan 0.000 0.433 64 A N 0.667 123.518 122.820 0.053 0.000 1.969 64 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 64 A C 2.048 179.673 177.584 0.069 0.000 1.169 64 A CA 1.535 53.615 52.037 0.072 0.000 0.635 64 A CB -0.428 18.615 19.000 0.071 0.000 0.810 64 A HN 0.419 nan 8.150 nan 0.000 0.445 65 Q N -0.446 119.383 119.800 0.048 0.000 2.123 65 Q HA -0.135 4.203 4.340 -0.004 0.000 0.199 65 Q C 2.215 178.230 176.000 0.024 0.000 0.966 65 Q CA 0.995 56.819 55.803 0.036 0.000 0.845 65 Q CB -0.103 28.651 28.738 0.028 0.000 0.907 65 Q HN 0.630 nan 8.270 nan 0.000 0.439 66 R N 0.294 120.812 120.500 0.030 0.000 2.083 66 R HA -0.126 4.211 4.340 -0.004 0.000 0.237 66 R C 2.011 178.332 176.300 0.035 0.000 1.137 66 R CA 1.779 57.897 56.100 0.029 0.000 0.951 66 R CB -0.549 29.773 30.300 0.036 0.000 0.851 66 R HN 0.504 nan 8.270 nan 0.000 0.434 67 N N 0.363 119.104 118.700 0.068 0.000 2.069 67 N HA -0.182 4.555 4.740 -0.004 0.000 0.191 67 N C 1.873 177.399 175.510 0.027 0.000 1.031 67 N CA 1.092 54.224 53.050 0.136 0.000 0.852 67 N CB -0.135 38.468 38.487 0.192 0.000 1.018 67 N HN 0.231 nan 8.380 nan 0.000 0.423 68 A N 1.407 124.201 122.820 -0.043 0.000 1.898 68 A HA -0.136 4.182 4.320 -0.004 0.000 0.216 68 A C 1.882 179.234 177.584 -0.387 0.000 1.181 68 A CA 1.432 53.332 52.037 -0.228 0.000 0.620 68 A CB -0.756 18.279 19.000 0.059 0.000 0.819 68 A HN 0.315 nan 8.150 nan 0.000 0.442 69 N N 0.088 118.684 118.700 -0.173 0.000 2.104 69 N HA -0.169 4.568 4.740 -0.004 0.000 0.190 69 N C 1.075 176.468 175.510 -0.195 0.000 1.024 69 N CA 1.490 54.450 53.050 -0.149 0.000 0.853 69 N CB -0.196 38.260 38.487 -0.053 0.000 1.008 69 N HN 0.419 nan 8.380 nan 0.000 0.424 70 D N -0.161 120.154 120.400 -0.143 0.000 2.144 70 D HA -0.075 4.563 4.640 -0.004 0.000 0.199 70 D C 2.072 178.170 176.300 -0.336 0.000 0.984 70 D CA 0.969 54.934 54.000 -0.058 0.000 0.834 70 D CB -0.770 40.125 40.800 0.158 0.000 0.955 70 D HN 0.340 nan 8.370 nan 0.000 0.465 71 G N 0.793 109.095 108.800 -0.830 0.000 2.442 71 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.219 71 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.219 71 G C 1.765 176.037 174.900 -1.046 0.000 1.141 71 G CA 0.423 44.509 45.100 -1.690 0.000 0.763 71 G HN 0.285 nan 8.290 nan 0.000 0.554 72 I N 0.984 121.121 120.570 -0.722 0.000 2.252 72 I HA -0.161 4.006 4.170 -0.004 0.000 0.245 72 I C 2.986 178.924 176.117 -0.298 0.000 1.102 72 I CA 1.173 62.281 61.300 -0.319 0.000 1.385 72 I CB -0.240 37.653 38.000 -0.177 0.000 1.064 72 I HN 0.089 nan 8.210 nan 0.000 0.414 73 S N 1.017 116.514 115.700 -0.340 0.000 2.368 73 S HA -0.165 4.302 4.470 -0.004 0.000 0.225 73 S C 2.008 176.188 174.600 -0.700 0.000 1.030 73 S CA 1.255 59.264 58.200 -0.319 0.000 0.999 73 S CB -0.494 62.666 63.200 -0.067 0.000 0.844 73 S HN 0.416 nan 8.310 nan 0.000 0.459 74 L N 1.404 121.917 121.223 -1.182 0.000 2.017 74 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 74 L C 2.465 179.034 176.870 -0.503 0.000 1.073 74 L CA 1.622 55.754 54.840 -1.179 0.000 0.745 74 L CB -0.625 40.949 42.059 -0.808 0.000 0.894 74 L HN 0.323 nan 8.230 nan 0.000 0.432 75 A N -0.695 121.916 122.820 -0.349 0.000 1.877 75 A HA -0.274 4.043 4.320 -0.004 0.000 0.216 75 A C 2.151 179.646 177.584 -0.148 0.000 1.186 75 A CA 1.874 53.798 52.037 -0.187 0.000 0.620 75 A CB -0.695 18.254 19.000 -0.085 0.000 0.822 75 A HN 0.657 nan 8.150 nan 0.000 0.443 76 Q N -0.959 118.753 119.800 -0.146 0.000 2.112 76 Q HA -0.163 4.175 4.340 -0.004 0.000 0.206 76 Q C 2.230 178.189 176.000 -0.070 0.000 0.987 76 Q CA 2.085 57.835 55.803 -0.089 0.000 0.858 76 Q CB -0.427 28.267 28.738 -0.073 0.000 0.905 76 Q HN 0.703 nan 8.270 nan 0.000 0.420 77 T N 0.625 115.126 114.554 -0.088 0.000 2.674 77 T HA -0.157 4.191 4.350 -0.004 0.000 0.265 77 T C 1.882 176.559 174.700 -0.039 0.000 1.039 77 T CA 1.289 63.380 62.100 -0.015 0.000 1.150 77 T CB -0.348 68.573 68.868 0.089 0.000 0.864 77 T HN 0.418 nan 8.240 nan 0.000 0.427 78 A N 1.443 124.205 122.820 -0.097 0.000 1.902 78 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 78 A C 2.309 179.852 177.584 -0.069 0.000 1.181 78 A CA 1.644 53.619 52.037 -0.103 0.000 0.623 78 A CB -0.497 18.395 19.000 -0.180 0.000 0.818 78 A HN 0.429 nan 8.150 nan 0.000 0.443 79 E N 0.030 120.191 120.200 -0.064 0.000 2.072 79 E HA -0.107 4.241 4.350 -0.004 0.000 0.190 79 E C 2.162 178.745 176.600 -0.029 0.000 0.982 79 E CA 1.236 57.610 56.400 -0.043 0.000 0.803 79 E CB -0.548 29.127 29.700 -0.042 0.000 0.755 79 E HN 0.469 nan 8.360 nan 0.000 0.453 80 G N 0.941 109.726 108.800 -0.025 0.000 2.418 80 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 80 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 80 G C 1.720 176.614 174.900 -0.010 0.000 1.158 80 G CA 1.400 46.492 45.100 -0.013 0.000 0.771 80 G HN 0.419 nan 8.290 nan 0.000 0.545 81 A N 0.581 123.394 122.820 -0.012 0.000 1.898 81 A HA 0.138 4.455 4.320 -0.004 0.000 0.216 81 A C 2.431 180.009 177.584 -0.011 0.000 1.181 81 A CA 1.190 53.222 52.037 -0.008 0.000 0.620 81 A CB -0.425 18.570 19.000 -0.008 0.000 0.819 81 A HN 0.340 nan 8.150 nan 0.000 0.442 82 L N -0.503 120.711 121.223 -0.016 0.000 2.079 82 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 82 L C 2.783 179.647 176.870 -0.011 0.000 1.081 82 L CA 1.062 55.894 54.840 -0.014 0.000 0.752 82 L CB -0.784 41.264 42.059 -0.018 0.000 0.896 82 L HN 0.503 nan 8.230 nan 0.000 0.433 83 G N -0.665 108.129 108.800 -0.011 0.000 2.422 83 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 83 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 83 G C 1.492 176.388 174.900 -0.006 0.000 1.146 83 G CA 0.367 45.462 45.100 -0.009 0.000 0.769 83 G HN 0.259 nan 8.290 nan 0.000 0.547 84 E N 0.422 120.618 120.200 -0.005 0.000 2.106 84 E HA -0.009 4.339 4.350 -0.004 0.000 0.192 84 E C 2.597 179.195 176.600 -0.004 0.000 0.984 84 E CA 0.300 56.698 56.400 -0.004 0.000 0.806 84 E CB -0.195 29.504 29.700 -0.002 0.000 0.750 84 E HN 0.518 nan 8.360 nan 0.000 0.458 85 I N 0.987 121.555 120.570 -0.004 0.000 2.226 85 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 85 I C 2.653 178.768 176.117 -0.004 0.000 1.100 85 I CA 1.251 62.549 61.300 -0.003 0.000 1.374 85 I CB -0.309 37.689 38.000 -0.003 0.000 1.057 85 I HN 0.061 nan 8.210 nan 0.000 0.413 86 S N 1.202 116.899 115.700 -0.005 0.000 2.359 86 S HA -0.251 4.217 4.470 -0.004 0.000 0.224 86 S C 1.700 176.297 174.600 -0.005 0.000 1.035 86 S CA 2.169 60.366 58.200 -0.005 0.000 1.018 86 S CB -0.723 62.473 63.200 -0.006 0.000 0.876 86 S HN 0.501 nan 8.310 nan 0.000 0.448 87 N N 1.526 120.224 118.700 -0.005 0.000 2.061 87 N HA -0.122 4.615 4.740 -0.004 0.000 0.193 87 N C 1.710 177.217 175.510 -0.004 0.000 1.030 87 N CA 1.576 54.623 53.050 -0.004 0.000 0.856 87 N CB -0.319 38.166 38.487 -0.004 0.000 1.023 87 N HN 0.462 nan 8.380 nan 0.000 0.424 88 N N 0.787 119.485 118.700 -0.004 0.000 2.166 88 N HA -0.089 4.648 4.740 -0.004 0.000 0.186 88 N C 1.599 177.106 175.510 -0.005 0.000 1.019 88 N CA 0.694 53.742 53.050 -0.004 0.000 0.856 88 N CB -0.296 38.189 38.487 -0.003 0.000 0.993 88 N HN 0.138 nan 8.380 nan 0.000 0.426 89 L N 2.126 123.346 121.223 -0.005 0.000 2.046 89 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 89 L C 2.372 179.237 176.870 -0.007 0.000 1.077 89 L CA 1.486 56.322 54.840 -0.006 0.000 0.747 89 L CB -1.007 41.048 42.059 -0.006 0.000 0.896 89 L HN 0.160 nan 8.230 nan 0.000 0.432 90 Q N -0.673 119.123 119.800 -0.007 0.000 2.084 90 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 90 Q C 2.367 178.363 176.000 -0.007 0.000 0.978 90 Q CA 1.330 57.129 55.803 -0.007 0.000 0.844 90 Q CB -0.257 28.478 28.738 -0.006 0.000 0.898 90 Q HN 0.470 nan 8.270 nan 0.000 0.426 91 R N 0.337 120.834 120.500 -0.006 0.000 2.083 91 R HA -0.086 4.252 4.340 -0.004 0.000 0.237 91 R C 2.454 178.750 176.300 -0.007 0.000 1.137 91 R CA 1.310 57.407 56.100 -0.005 0.000 0.951 91 R CB -0.443 29.854 30.300 -0.004 0.000 0.851 91 R HN 0.229 nan 8.270 nan 0.000 0.434 92 I N 0.230 120.795 120.570 -0.008 0.000 2.163 92 I HA -0.336 3.832 4.170 -0.004 0.000 0.243 92 I C 2.768 178.877 176.117 -0.013 0.000 1.085 92 I CA 1.368 62.662 61.300 -0.010 0.000 1.347 92 I CB -0.364 37.630 38.000 -0.010 0.000 1.044 92 I HN 0.194 nan 8.210 nan 0.000 0.408 93 R N 1.070 121.562 120.500 -0.014 0.000 2.083 93 R HA -0.260 4.078 4.340 -0.004 0.000 0.237 93 R C 2.296 178.587 176.300 -0.016 0.000 1.137 93 R CA 2.200 58.289 56.100 -0.017 0.000 0.951 93 R CB -0.283 30.008 30.300 -0.015 0.000 0.851 93 R HN 0.444 nan 8.270 nan 0.000 0.434 94 E N 0.389 120.583 120.200 -0.011 0.000 2.110 94 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 94 E C 2.030 178.627 176.600 -0.006 0.000 0.988 94 E CA 1.230 57.626 56.400 -0.007 0.000 0.804 94 E CB -0.107 29.591 29.700 -0.004 0.000 0.745 94 E HN 0.412 nan 8.360 nan 0.000 0.458 95 L N 0.348 121.567 121.223 -0.007 0.000 2.201 95 L HA -0.072 4.266 4.340 -0.004 0.000 0.212 95 L C 2.637 179.502 176.870 -0.009 0.000 1.105 95 L CA 0.815 55.652 54.840 -0.005 0.000 0.775 95 L CB -0.359 41.697 42.059 -0.005 0.000 0.913 95 L HN 0.220 nan 8.230 nan 0.000 0.440 96 A N -0.222 122.587 122.820 -0.019 0.000 1.930 96 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 96 A C 2.331 179.893 177.584 -0.037 0.000 1.175 96 A CA 1.526 53.543 52.037 -0.034 0.000 0.627 96 A CB -0.672 18.300 19.000 -0.047 0.000 0.815 96 A HN 0.176 nan 8.150 nan 0.000 0.443 97 V N -0.095 119.805 119.914 -0.023 0.000 2.295 97 V HA -0.318 3.800 4.120 -0.004 0.000 0.246 97 V C 2.690 178.790 176.094 0.010 0.000 1.049 97 V CA 2.276 64.570 62.300 -0.011 0.000 1.024 97 V CB -0.884 30.936 31.823 -0.004 0.000 0.648 97 V HN 0.737 nan 8.190 nan 0.000 0.447 98 Q N -0.202 119.603 119.800 0.009 0.000 2.124 98 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 98 Q C 2.228 178.246 176.000 0.030 0.000 0.977 98 Q CA 1.843 57.657 55.803 0.019 0.000 0.850 98 Q CB -0.260 28.485 28.738 0.013 0.000 0.901 98 Q HN 0.657 nan 8.270 nan 0.000 0.429 99 A N -0.198 122.635 122.820 0.022 0.000 2.015 99 A HA -0.075 4.242 4.320 -0.004 0.000 0.219 99 A C 1.964 179.590 177.584 0.070 0.000 1.163 99 A CA 1.377 53.434 52.037 0.034 0.000 0.646 99 A CB -0.154 18.853 19.000 0.013 0.000 0.806 99 A HN 0.334 nan 8.150 nan 0.000 0.448 100 S N 0.887 116.628 115.700 0.069 0.000 2.720 100 S HA 0.002 4.469 4.470 -0.004 0.000 0.222 100 S C 0.694 175.424 174.600 0.218 0.000 0.958 100 S CA -0.365 57.943 58.200 0.180 0.000 0.943 100 S CB -0.563 62.673 63.200 0.059 0.000 0.779 100 S HN 0.614 nan 8.310 nan 0.000 0.526 101 N N 2.080 120.852 118.700 0.122 0.000 2.468 101 N HA 0.048 4.786 4.740 -0.004 0.000 0.265 101 N C 1.107 176.663 175.510 0.077 0.000 1.199 101 N CA 0.193 53.294 53.050 0.084 0.000 0.928 101 N CB 1.100 39.619 38.487 0.053 0.000 1.059 101 N HN 0.249 nan 8.380 nan 0.000 0.467 102 G N 1.619 110.447 108.800 0.046 0.000 2.679 102 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.212 102 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.212 102 G C 1.163 176.065 174.900 0.003 0.000 1.137 102 G CA 1.134 46.236 45.100 0.004 0.000 0.787 102 G HN 0.709 nan 8.290 nan 0.000 0.534 103 T N -2.433 112.131 114.554 0.015 0.000 3.069 103 T HA 0.179 4.527 4.350 -0.004 0.000 0.252 103 T C 0.603 175.314 174.700 0.019 0.000 1.053 103 T CA -0.570 61.537 62.100 0.012 0.000 0.964 103 T CB -0.154 68.720 68.868 0.011 0.000 1.005 103 T HN 0.224 nan 8.240 nan 0.000 0.532 104 N N 3.138 121.855 118.700 0.029 0.000 2.492 104 N HA 0.241 4.979 4.740 -0.004 0.000 0.262 104 N C 0.425 175.954 175.510 0.030 0.000 1.202 104 N CA -0.045 53.024 53.050 0.032 0.000 0.926 104 N CB 0.788 39.302 38.487 0.045 0.000 1.078 104 N HN 0.465 nan 8.380 nan 0.000 0.454 105 T N -0.704 113.867 114.554 0.028 0.000 2.788 105 T HA 0.010 4.357 4.350 -0.004 0.000 0.287 105 T C 1.158 175.880 174.700 0.038 0.000 1.007 105 T CA -0.536 61.582 62.100 0.030 0.000 1.005 105 T CB 1.262 70.146 68.868 0.027 0.000 1.012 105 T HN 0.397 nan 8.240 nan 0.000 0.530 106 Q N 0.571 120.397 119.800 0.043 0.000 2.135 106 Q HA -0.114 4.224 4.340 -0.004 0.000 0.204 106 Q C 2.366 178.394 176.000 0.046 0.000 0.981 106 Q CA 2.681 58.516 55.803 0.053 0.000 0.856 106 Q CB -1.261 27.516 28.738 0.066 0.000 0.902 106 Q HN 1.008 nan 8.270 nan 0.000 0.425 107 T N -2.136 112.441 114.554 0.038 0.000 2.746 107 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 107 T C 1.311 176.025 174.700 0.023 0.000 1.039 107 T CA 1.299 63.416 62.100 0.029 0.000 1.142 107 T CB -0.441 68.441 68.868 0.025 0.000 0.866 107 T HN 0.198 nan 8.240 nan 0.000 0.444 108 D N 1.499 121.914 120.400 0.025 0.000 2.104 108 D HA -0.068 4.570 4.640 -0.004 0.000 0.194 108 D C 2.493 178.808 176.300 0.024 0.000 0.994 108 D CA 1.172 55.185 54.000 0.022 0.000 0.830 108 D CB -0.317 40.497 40.800 0.024 0.000 0.959 108 D HN 0.461 nan 8.370 nan 0.000 0.452 109 R N 0.369 120.888 120.500 0.031 0.000 2.092 109 R HA -0.092 4.246 4.340 -0.004 0.000 0.231 109 R C 1.690 178.005 176.300 0.024 0.000 1.119 109 R CA 1.041 57.160 56.100 0.032 0.000 0.970 109 R CB -0.084 30.242 30.300 0.044 0.000 0.864 109 R HN 0.162 nan 8.270 nan 0.000 0.440 110 D N 0.585 121.000 120.400 0.024 0.000 2.178 110 D HA -0.115 4.523 4.640 -0.004 0.000 0.201 110 D C 1.738 178.040 176.300 0.003 0.000 0.980 110 D CA 1.369 55.377 54.000 0.013 0.000 0.842 110 D CB -0.143 40.664 40.800 0.012 0.000 0.948 110 D HN 0.239 nan 8.370 nan 0.000 0.472 111 A N 0.490 123.314 122.820 0.006 0.000 1.898 111 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 111 A C 2.350 179.935 177.584 0.002 0.000 1.181 111 A CA 0.779 52.817 52.037 0.002 0.000 0.620 111 A CB -0.681 18.322 19.000 0.005 0.000 0.819 111 A HN 0.205 nan 8.150 nan 0.000 0.442 112 L N -0.988 120.238 121.223 0.006 0.000 2.083 112 L HA -0.208 4.129 4.340 -0.004 0.000 0.209 112 L C 2.783 179.654 176.870 0.001 0.000 1.083 112 L CA 1.585 56.428 54.840 0.004 0.000 0.752 112 L CB -0.482 41.582 42.059 0.008 0.000 0.899 112 L HN 0.432 nan 8.230 nan 0.000 0.433 113 Q N 0.557 120.358 119.800 0.002 0.000 2.167 113 Q HA -0.130 4.208 4.340 -0.004 0.000 0.202 113 Q C 2.167 178.163 176.000 -0.007 0.000 0.970 113 Q CA 1.801 57.603 55.803 -0.001 0.000 0.855 113 Q CB -0.209 28.530 28.738 0.002 0.000 0.911 113 Q HN 0.425 nan 8.270 nan 0.000 0.438 114 A N 0.263 123.078 122.820 -0.009 0.000 1.933 114 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 114 A C 2.035 179.614 177.584 -0.009 0.000 1.175 114 A CA 1.691 53.721 52.037 -0.012 0.000 0.628 114 A CB -0.657 18.335 19.000 -0.013 0.000 0.814 114 A HN 0.597 nan 8.150 nan 0.000 0.444 115 E N -0.326 119.871 120.200 -0.006 0.000 2.107 115 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 115 E C 1.814 178.411 176.600 -0.005 0.000 0.982 115 E CA 1.108 57.505 56.400 -0.005 0.000 0.809 115 E CB -0.098 29.600 29.700 -0.003 0.000 0.756 115 E HN 0.275 nan 8.360 nan 0.000 0.459 116 V N 0.968 120.879 119.914 -0.005 0.000 2.287 116 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 116 V C 2.360 178.451 176.094 -0.006 0.000 1.053 116 V CA 2.259 64.556 62.300 -0.006 0.000 1.027 116 V CB -0.825 30.995 31.823 -0.006 0.000 0.646 116 V HN 0.410 nan 8.190 nan 0.000 0.447 117 T N -0.832 113.718 114.554 -0.007 0.000 2.720 117 T HA -0.316 4.032 4.350 -0.004 0.000 0.268 117 T C 1.899 176.595 174.700 -0.007 0.000 1.037 117 T CA 2.002 64.097 62.100 -0.007 0.000 1.144 117 T CB -0.255 68.607 68.868 -0.011 0.000 0.864 117 T HN 0.563 nan 8.240 nan 0.000 0.444 118 Q N 0.289 120.085 119.800 -0.007 0.000 2.061 118 Q HA -0.088 4.249 4.340 -0.004 0.000 0.204 118 Q C 2.267 178.264 176.000 -0.004 0.000 0.984 118 Q CA 1.342 57.142 55.803 -0.006 0.000 0.846 118 Q CB -0.299 28.436 28.738 -0.006 0.000 0.902 118 Q HN 0.492 nan 8.270 nan 0.000 0.421 119 L N 0.214 121.434 121.223 -0.004 0.000 2.046 119 L HA -0.231 4.106 4.340 -0.004 0.000 0.208 119 L C 2.587 179.455 176.870 -0.003 0.000 1.077 119 L CA 1.403 56.240 54.840 -0.004 0.000 0.747 119 L CB -0.397 41.659 42.059 -0.004 0.000 0.896 119 L HN 0.302 nan 8.230 nan 0.000 0.432 120 Q N -0.640 119.158 119.800 -0.003 0.000 2.124 120 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 120 Q C 2.431 178.431 176.000 -0.001 0.000 0.977 120 Q CA 1.741 57.542 55.803 -0.002 0.000 0.850 120 Q CB -0.183 28.553 28.738 -0.002 0.000 0.901 120 Q HN 0.419 nan 8.270 nan 0.000 0.429 121 S N 0.918 116.617 115.700 -0.002 0.000 2.370 121 S HA -0.206 4.262 4.470 -0.004 0.000 0.226 121 S C 1.866 176.465 174.600 -0.000 0.000 1.033 121 S CA 1.549 59.749 58.200 -0.001 0.000 1.011 121 S CB -0.187 63.011 63.200 -0.003 0.000 0.852 121 S HN 0.328 nan 8.310 nan 0.000 0.457 122 E N 1.383 121.582 120.200 -0.001 0.000 2.107 122 E HA -0.001 4.347 4.350 -0.004 0.000 0.191 122 E C 1.770 178.370 176.600 0.000 0.000 0.982 122 E CA 0.928 57.327 56.400 -0.001 0.000 0.809 122 E CB -0.403 29.296 29.700 -0.001 0.000 0.756 122 E HN 0.535 nan 8.360 nan 0.000 0.459 123 I N 0.401 120.971 120.570 0.000 0.000 2.226 123 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 123 I C 2.482 178.601 176.117 0.003 0.000 1.100 123 I CA 1.376 62.676 61.300 0.001 0.000 1.374 123 I CB -0.284 37.716 38.000 0.000 0.000 1.057 123 I HN 0.217 nan 8.210 nan 0.000 0.413 124 Q N 1.833 121.635 119.800 0.003 0.000 2.084 124 Q HA -0.245 4.093 4.340 -0.004 0.000 0.202 124 Q C 2.153 178.157 176.000 0.006 0.000 0.978 124 Q CA 2.101 57.907 55.803 0.005 0.000 0.844 124 Q CB -0.273 28.468 28.738 0.005 0.000 0.898 124 Q HN 0.559 nan 8.270 nan 0.000 0.426 125 R N -1.177 119.325 120.500 0.005 0.000 2.115 125 R HA 0.007 4.345 4.340 -0.004 0.000 0.226 125 R C 1.962 178.265 176.300 0.006 0.000 1.100 125 R CA 1.353 57.456 56.100 0.005 0.000 0.980 125 R CB -0.809 29.493 30.300 0.004 0.000 0.875 125 R HN 0.125 nan 8.270 nan 0.000 0.445 126 V N 1.524 121.440 119.914 0.005 0.000 2.343 126 V HA -0.192 3.925 4.120 -0.004 0.000 0.247 126 V C 2.629 178.727 176.094 0.007 0.000 1.051 126 V CA 1.995 64.298 62.300 0.005 0.000 1.036 126 V CB -0.671 31.154 31.823 0.003 0.000 0.654 126 V HN 0.610 nan 8.190 nan 0.000 0.451 127 A N 0.582 123.407 122.820 0.007 0.000 1.929 127 A HA -0.198 4.119 4.320 -0.004 0.000 0.216 127 A C 2.237 179.831 177.584 0.016 0.000 1.176 127 A CA 1.599 53.642 52.037 0.010 0.000 0.628 127 A CB -0.361 18.646 19.000 0.011 0.000 0.816 127 A HN 0.771 nan 8.150 nan 0.000 0.444 128 E N -0.805 119.405 120.200 0.015 0.000 2.230 128 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 128 E C 1.746 178.358 176.600 0.020 0.000 0.987 128 E CA 0.902 57.313 56.400 0.019 0.000 0.841 128 E CB -0.226 29.484 29.700 0.016 0.000 0.783 128 E HN 0.716 nan 8.360 nan 0.000 0.481 129 Q N 0.691 120.500 119.800 0.016 0.000 2.349 129 Q HA 0.093 4.431 4.340 -0.004 0.000 0.209 129 Q C 0.195 176.206 176.000 0.018 0.000 0.920 129 Q CA 0.484 56.296 55.803 0.015 0.000 0.901 129 Q CB 0.631 29.375 28.738 0.010 0.000 1.021 129 Q HN 0.118 nan 8.270 nan 0.000 0.519 130 T N 2.128 116.692 114.554 0.018 0.000 2.866 130 T HA 0.108 4.456 4.350 -0.004 0.000 0.293 130 T C 0.072 174.791 174.700 0.032 0.000 1.005 130 T CA 0.200 62.312 62.100 0.021 0.000 1.162 130 T CB 0.294 69.169 68.868 0.011 0.000 0.968 130 T HN 0.268 nan 8.240 nan 0.000 0.530 131 S N 2.565 118.293 115.700 0.047 0.000 2.607 131 S HA 0.753 5.221 4.470 -0.004 0.000 0.273 131 S C -1.446 173.233 174.600 0.131 0.000 1.148 131 S CA -1.122 57.123 58.200 0.074 0.000 0.833 131 S CB 1.595 64.826 63.200 0.050 0.000 1.130 131 S HN 0.513 nan 8.310 nan 0.000 0.470 132 F N 2.734 122.680 119.950 -0.007 0.000 2.477 132 F HA 0.526 5.050 4.527 -0.005 0.000 0.335 132 F C 0.600 176.412 175.800 0.021 0.000 1.130 132 F CA -0.413 57.588 58.000 0.001 0.000 0.948 132 F CB 1.182 40.178 39.000 -0.005 0.000 1.154 132 F HN 1.015 nan 8.300 nan 0.000 0.439 133 N N 4.722 123.167 118.700 -0.426 0.000 2.678 133 N HA -0.238 4.499 4.740 -0.004 0.000 0.268 133 N C 0.918 176.397 175.510 -0.052 0.000 1.010 133 N CA 0.866 53.760 53.050 -0.261 0.000 0.784 133 N CB -0.653 37.661 38.487 -0.288 0.000 0.905 133 N HN 1.374 nan 8.380 nan 0.000 0.552 134 G N 0.153 108.934 108.800 -0.032 0.000 2.184 134 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.264 134 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.264 134 G C -0.209 174.723 174.900 0.052 0.000 0.975 134 G CA 0.830 45.934 45.100 0.008 0.000 0.642 134 G HN 0.826 nan 8.290 nan 0.000 0.536 135 Q N 0.332 120.191 119.800 0.098 0.000 2.341 135 Q HA 0.621 4.958 4.340 -0.004 0.000 0.268 135 Q C -0.350 175.741 176.000 0.151 0.000 1.013 135 Q CA -1.140 54.752 55.803 0.147 0.000 0.798 135 Q CB 1.860 30.728 28.738 0.217 0.000 1.253 135 Q HN 0.075 nan 8.270 nan 0.000 0.457 136 K N 3.247 123.725 120.400 0.130 0.000 2.436 136 K HA 0.095 4.412 4.320 -0.004 0.000 0.275 136 K C 0.570 177.242 176.600 0.120 0.000 0.999 136 K CA 0.158 56.508 56.287 0.105 0.000 0.980 136 K CB 0.855 33.408 32.500 0.089 0.000 0.919 136 K HN 0.738 nan 8.250 nan 0.000 0.484 137 L N 1.532 122.771 121.223 0.026 0.000 2.609 137 L HA 0.137 4.474 4.340 -0.004 0.000 0.230 137 L C 1.350 178.193 176.870 -0.046 0.000 1.064 137 L CA 0.298 55.070 54.840 -0.113 0.000 0.873 137 L CB 0.157 42.090 42.059 -0.210 0.000 1.139 137 L HN 0.390 nan 8.230 nan 0.000 0.490 138 L N -0.125 121.101 121.223 0.005 0.000 3.016 138 L HA 0.153 4.490 4.340 -0.004 0.000 0.267 138 L C 0.623 177.515 176.870 0.036 0.000 1.182 138 L CA -0.060 54.788 54.840 0.013 0.000 0.997 138 L CB 0.189 42.246 42.059 -0.002 0.000 1.354 138 L HN 0.186 nan 8.230 nan 0.000 0.569 139 D N -0.242 120.190 120.400 0.054 0.000 2.340 139 D HA 0.097 4.735 4.640 -0.004 0.000 0.217 139 D C 1.398 177.733 176.300 0.059 0.000 1.081 139 D CA 0.596 54.626 54.000 0.050 0.000 0.842 139 D CB 0.616 41.445 40.800 0.048 0.000 0.934 139 D HN 0.202 nan 8.370 nan 0.000 0.511 140 G N 0.540 109.386 108.800 0.078 0.000 2.176 140 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.253 140 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.253 140 G C 1.046 175.999 174.900 0.089 0.000 0.979 140 G CA 0.676 45.823 45.100 0.078 0.000 0.641 140 G HN 0.699 nan 8.290 nan 0.000 0.530 141 S N -0.969 114.795 115.700 0.107 0.000 2.575 141 S HA 0.442 4.909 4.470 -0.004 0.000 0.215 141 S C 0.659 175.337 174.600 0.131 0.000 0.966 141 S CA 0.142 58.399 58.200 0.095 0.000 0.911 141 S CB 0.049 63.297 63.200 0.080 0.000 0.780 141 S HN 0.897 nan 8.310 nan 0.000 0.514 142 F N 3.400 123.368 119.950 0.030 0.000 2.462 142 F HA 0.462 4.986 4.527 -0.005 0.000 0.354 142 F C 0.495 176.316 175.800 0.034 0.000 1.192 142 F CA -1.042 56.980 58.000 0.037 0.000 1.173 142 F CB -0.295 38.733 39.000 0.047 0.000 1.402 142 F HN 0.057 nan 8.300 nan 0.000 0.595 143 N N 3.536 122.078 118.700 -0.263 0.000 2.515 143 N HA 0.255 4.992 4.740 -0.004 0.000 0.191 143 N C 0.380 175.710 175.510 -0.300 0.000 1.182 143 N CA 0.476 53.408 53.050 -0.196 0.000 0.879 143 N CB 0.083 38.483 38.487 -0.145 0.000 0.984 143 N HN 0.800 nan 8.380 nan 0.000 0.453 144 G N -0.251 108.132 108.800 -0.694 0.000 2.663 144 G HA2 0.002 3.959 3.960 -0.004 0.000 0.686 144 G HA3 0.002 3.959 3.960 -0.004 0.000 0.686 144 G C -0.900 173.650 174.900 -0.583 0.000 1.246 144 G CA -0.531 44.245 45.100 -0.541 0.000 0.795 144 G HN 0.511 nan 8.290 nan 0.000 0.627 145 V N -2.586 117.190 119.914 -0.230 0.000 3.012 145 V HA 0.892 5.009 4.120 -0.004 0.000 0.307 145 V C -0.411 175.742 176.094 0.099 0.000 1.166 145 V CA -1.100 61.139 62.300 -0.101 0.000 0.974 145 V CB 1.867 33.639 31.823 -0.084 0.000 1.040 145 V HN 1.110 nan 8.190 nan 0.000 0.428 146 Q N 1.818 121.632 119.800 0.023 0.000 2.230 146 Q HA 0.744 5.081 4.340 -0.004 0.000 0.253 146 Q C -1.548 174.488 176.000 0.059 0.000 0.919 146 Q CA -0.137 55.740 55.803 0.124 0.000 0.908 146 Q CB 1.798 30.571 28.738 0.059 0.000 1.245 146 Q HN 0.736 nan 8.270 nan 0.000 0.437 147 F N 1.343 121.383 119.950 0.151 0.000 2.444 147 F HA 0.264 4.788 4.527 -0.005 0.000 0.342 147 F C -0.007 175.869 175.800 0.126 0.000 1.121 147 F CA -0.906 57.187 58.000 0.156 0.000 0.997 147 F CB 1.673 40.832 39.000 0.265 0.000 1.130 147 F HN 0.357 nan 8.300 nan 0.000 0.454 148 Q N 3.666 123.585 119.800 0.199 0.000 2.300 148 Q HA 0.235 4.573 4.340 -0.004 0.000 0.262 148 Q C -0.045 176.063 176.000 0.179 0.000 1.109 148 Q CA 0.429 56.318 55.803 0.144 0.000 0.905 148 Q CB 0.204 28.988 28.738 0.076 0.000 1.280 148 Q HN 0.618 nan 8.270 nan 0.000 0.426 149 I N 1.172 121.844 120.570 0.169 0.000 4.081 149 I HA 0.582 4.750 4.170 -0.004 0.000 0.333 149 I C 0.539 176.714 176.117 0.098 0.000 1.413 149 I CA -0.277 61.117 61.300 0.156 0.000 1.110 149 I CB 0.708 38.827 38.000 0.199 0.000 1.082 149 I HN 0.408 nan 8.210 nan 0.000 0.402 150 G N -0.015 108.832 108.800 0.079 0.000 3.042 150 G HA2 0.644 4.602 3.960 -0.004 0.000 0.278 150 G HA3 0.644 4.602 3.960 -0.004 0.000 0.278 150 G C 0.359 175.287 174.900 0.047 0.000 1.371 150 G CA -0.290 44.843 45.100 0.055 0.000 1.009 150 G HN 0.089 nan 8.290 nan 0.000 0.523 151 A N -0.677 122.165 122.820 0.036 0.000 2.016 151 A HA 0.215 4.532 4.320 -0.004 0.000 0.217 151 A C 1.005 178.605 177.584 0.027 0.000 1.162 151 A CA 0.683 52.738 52.037 0.030 0.000 0.662 151 A CB -0.296 18.719 19.000 0.025 0.000 0.812 151 A HN 0.468 nan 8.150 nan 0.000 0.450 152 N N -0.419 118.297 118.700 0.027 0.000 2.472 152 N HA 0.536 5.273 4.740 -0.004 0.000 0.289 152 N C -0.258 175.266 175.510 0.023 0.000 1.156 152 N CA 0.121 53.184 53.050 0.022 0.000 0.940 152 N CB 1.169 39.667 38.487 0.018 0.000 1.200 152 N HN 0.232 nan 8.380 nan 0.000 0.511 153 A N -0.118 122.713 122.820 0.018 0.000 2.546 153 A HA 0.429 4.746 4.320 -0.004 0.000 0.243 153 A C 1.338 178.933 177.584 0.018 0.000 1.063 153 A CA 0.856 52.903 52.037 0.017 0.000 0.757 153 A CB -0.861 18.146 19.000 0.011 0.000 0.991 153 A HN 1.006 nan 8.150 nan 0.000 0.503 154 G N 1.593 110.405 108.800 0.021 0.000 2.195 154 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.246 154 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.246 154 G C 0.062 174.979 174.900 0.028 0.000 0.984 154 G CA 0.409 45.522 45.100 0.021 0.000 0.633 154 G HN 0.848 nan 8.290 nan 0.000 0.525 155 E N 2.163 122.384 120.200 0.035 0.000 1.856 155 E HA 0.430 4.778 4.350 -0.004 0.000 0.263 155 E C 0.544 177.183 176.600 0.064 0.000 1.137 155 E CA 0.517 56.942 56.400 0.042 0.000 1.007 155 E CB 0.240 29.963 29.700 0.039 0.000 1.117 155 E HN 0.515 nan 8.360 nan 0.000 0.438 156 T N -0.841 113.752 114.554 0.066 0.000 2.916 156 T HA 0.666 5.014 4.350 -0.004 0.000 0.292 156 T C -0.193 174.562 174.700 0.091 0.000 1.055 156 T CA -0.800 61.361 62.100 0.103 0.000 1.009 156 T CB 1.393 70.316 68.868 0.093 0.000 1.118 156 T HN 0.127 nan 8.240 nan 0.000 0.497 157 I N 1.122 121.780 120.570 0.146 0.000 2.436 157 I HA 0.563 4.730 4.170 -0.004 0.000 0.289 157 I C 0.659 176.866 176.117 0.150 0.000 1.010 157 I CA -0.960 60.372 61.300 0.053 0.000 1.098 157 I CB 1.974 39.904 38.000 -0.116 0.000 1.266 157 I HN 0.992 nan 8.210 nan 0.000 0.434 158 G N 5.508 114.352 108.800 0.074 0.000 2.338 158 G HA2 0.502 4.459 3.960 -0.004 0.000 0.298 158 G HA3 0.502 4.459 3.960 -0.004 0.000 0.298 158 G C -0.554 174.429 174.900 0.138 0.000 1.140 158 G CA -0.307 44.877 45.100 0.139 0.000 0.860 158 G HN 0.336 nan 8.290 nan 0.000 0.470 159 V N 2.470 122.568 119.914 0.306 0.000 2.432 159 V HA 0.208 4.325 4.120 -0.004 0.000 0.271 159 V C 0.734 176.993 176.094 0.275 0.000 1.046 159 V CA -0.448 62.043 62.300 0.320 0.000 0.945 159 V CB 0.935 33.086 31.823 0.547 0.000 0.992 159 V HN 0.790 nan 8.190 nan 0.000 0.471 160 S N 4.213 120.031 115.700 0.195 0.000 2.600 160 S HA 0.237 4.705 4.470 -0.004 0.000 0.265 160 S C 0.234 174.976 174.600 0.237 0.000 1.325 160 S CA -0.770 57.519 58.200 0.148 0.000 1.002 160 S CB 0.386 63.639 63.200 0.089 0.000 0.921 160 S HN 0.868 nan 8.310 nan 0.000 0.554 161 K N 0.544 121.032 120.400 0.148 0.000 2.469 161 K HA 0.234 4.552 4.320 -0.004 0.000 0.274 161 K C -0.869 175.880 176.600 0.249 0.000 0.983 161 K CA 0.231 56.634 56.287 0.193 0.000 0.974 161 K CB 0.010 32.558 32.500 0.081 0.000 0.913 161 K HN 0.429 nan 8.250 nan 0.000 0.493 162 I N 3.663 124.436 120.570 0.338 0.000 2.441 162 I HA 0.190 4.357 4.170 -0.004 0.000 0.295 162 I C 0.455 176.648 176.117 0.127 0.000 0.994 162 I CA -1.434 59.975 61.300 0.181 0.000 1.144 162 I CB 1.788 39.839 38.000 0.085 0.000 1.314 162 I HN 0.769 nan 8.210 nan 0.000 0.445 163 M N 3.293 122.937 119.600 0.074 0.000 2.252 163 M HA 0.103 4.580 4.480 -0.004 0.000 0.321 163 M C 0.051 176.382 176.300 0.050 0.000 1.070 163 M CA 0.510 55.842 55.300 0.054 0.000 1.143 163 M CB -0.073 32.548 32.600 0.034 0.000 1.498 163 M HN 0.527 nan 8.290 nan 0.000 0.445 164 N N 1.443 120.170 118.700 0.044 0.000 2.402 164 N HA 0.331 5.068 4.740 -0.004 0.000 0.259 164 N C 0.260 175.786 175.510 0.026 0.000 1.167 164 N CA -0.149 52.923 53.050 0.038 0.000 0.949 164 N CB 0.661 39.169 38.487 0.035 0.000 1.212 164 N HN 0.818 nan 8.380 nan 0.000 0.493 165 A N 3.389 126.222 122.820 0.022 0.000 2.278 165 A HA 0.017 4.334 4.320 -0.004 0.000 0.212 165 A C 0.746 178.337 177.584 0.012 0.000 1.213 165 A CA 0.011 52.057 52.037 0.014 0.000 0.840 165 A CB 0.038 19.044 19.000 0.009 0.000 0.866 165 A HN 0.735 nan 8.150 nan 0.000 0.489 166 Q N -0.021 119.789 119.800 0.016 0.000 2.395 166 Q HA 0.106 4.443 4.340 -0.004 0.000 0.271 166 Q C 1.531 177.538 176.000 0.011 0.000 1.026 166 Q CA 0.557 56.368 55.803 0.014 0.000 0.900 166 Q CB 0.569 29.317 28.738 0.016 0.000 1.266 166 Q HN 0.595 nan 8.270 nan 0.000 0.430 167 T N -1.642 112.917 114.554 0.008 0.000 2.881 167 T HA -0.150 4.198 4.350 -0.004 0.000 0.270 167 T C 1.584 176.288 174.700 0.007 0.000 1.068 167 T CA 1.031 63.135 62.100 0.006 0.000 1.131 167 T CB -0.087 68.784 68.868 0.005 0.000 0.871 167 T HN 0.610 nan 8.240 nan 0.000 0.479 168 A N 0.262 123.087 122.820 0.009 0.000 2.209 168 A HA 0.287 4.604 4.320 -0.004 0.000 0.212 168 A C 2.394 179.984 177.584 0.011 0.000 1.158 168 A CA 1.272 53.315 52.037 0.010 0.000 0.742 168 A CB -0.530 18.476 19.000 0.011 0.000 0.790 168 A HN 0.541 nan 8.150 nan 0.000 0.472 169 S N -1.770 113.936 115.700 0.011 0.000 2.882 169 S HA 0.271 4.738 4.470 -0.004 0.000 0.258 169 S C 0.448 175.054 174.600 0.010 0.000 1.081 169 S CA -0.385 57.822 58.200 0.012 0.000 0.886 169 S CB -0.362 62.848 63.200 0.016 0.000 0.855 169 S HN 0.380 nan 8.310 nan 0.000 0.467 170 L N 2.704 123.933 121.223 0.009 0.000 2.640 170 L HA 0.174 4.512 4.340 -0.004 0.000 0.280 170 L C 1.437 178.309 176.870 0.004 0.000 1.229 170 L CA 1.455 56.299 54.840 0.007 0.000 0.919 170 L CB 0.228 42.290 42.059 0.005 0.000 1.168 170 L HN 0.705 nan 8.230 nan 0.000 0.496 171 G N 2.184 110.986 108.800 0.004 0.000 2.217 171 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.246 171 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.246 171 G C 0.780 175.681 174.900 0.002 0.000 0.990 171 G CA 0.182 45.282 45.100 0.001 0.000 0.627 171 G HN 1.715 nan 8.290 nan 0.000 0.522 172 G N -0.670 108.133 108.800 0.004 0.000 2.525 172 G HA2 0.127 4.084 3.960 -0.004 0.000 0.248 172 G HA3 0.127 4.084 3.960 -0.004 0.000 0.248 172 G C 0.408 175.311 174.900 0.003 0.000 1.238 172 G CA 0.898 46.001 45.100 0.005 0.000 0.926 172 G HN 1.909 nan 8.290 nan 0.000 0.574 173 S N -0.997 114.705 115.700 0.003 0.000 2.585 173 S HA 0.574 5.042 4.470 -0.004 0.000 0.273 173 S C -0.314 174.287 174.600 0.001 0.000 1.339 173 S CA 0.713 58.915 58.200 0.003 0.000 1.028 173 S CB 0.827 64.029 63.200 0.003 0.000 0.906 173 S HN 1.768 nan 8.310 nan 0.000 0.528 174 L N 3.601 124.825 121.223 0.001 0.000 2.639 174 L HA 0.451 4.788 4.340 -0.004 0.000 0.264 174 L C -1.180 175.691 176.870 0.001 0.000 0.948 174 L CA 0.099 54.939 54.840 -0.001 0.000 0.912 174 L CB 1.816 43.873 42.059 -0.003 0.000 1.294 174 L HN 0.670 nan 8.230 nan 0.000 0.412 175 T N 4.815 119.369 114.554 -0.000 0.000 2.824 175 T HA 0.887 5.234 4.350 -0.004 0.000 0.282 175 T C -0.795 173.905 174.700 0.000 0.000 0.993 175 T CA -0.744 61.358 62.100 0.002 0.000 0.967 175 T CB 1.663 70.533 68.868 0.003 0.000 0.960 175 T HN 0.748 nan 8.240 nan 0.000 0.441 176 R N 0.822 121.322 120.500 0.002 0.000 2.747 176 R HA 0.470 4.808 4.340 -0.004 0.000 0.272 176 R C -1.672 174.630 176.300 0.002 0.000 1.032 176 R CA -0.759 55.341 56.100 -0.001 0.000 0.896 176 R CB 0.576 30.873 30.300 -0.004 0.000 1.253 176 R HN 0.484 nan 8.270 nan 0.000 0.461 177 T N 2.075 116.628 114.554 -0.002 0.000 2.771 177 T HA 0.383 4.731 4.350 -0.004 0.000 0.291 177 T C -0.214 174.485 174.700 -0.001 0.000 0.954 177 T CA -0.073 62.027 62.100 -0.001 0.000 1.045 177 T CB 0.827 69.691 68.868 -0.008 0.000 0.917 177 T HN 0.601 nan 8.240 nan 0.000 0.484 178 T N -0.292 114.270 114.554 0.013 0.000 2.907 178 T HA 0.748 5.096 4.350 -0.004 0.000 0.292 178 T C -0.582 174.149 174.700 0.051 0.000 1.043 178 T CA -0.935 61.180 62.100 0.026 0.000 1.003 178 T CB 1.969 70.860 68.868 0.038 0.000 1.084 178 T HN 0.393 nan 8.240 nan 0.000 0.483 179 S N 0.953 116.701 115.700 0.081 0.000 2.677 179 S HA 0.608 5.075 4.470 -0.004 0.000 0.283 179 S C -1.000 173.781 174.600 0.302 0.000 1.159 179 S CA -0.530 57.781 58.200 0.185 0.000 1.001 179 S CB 1.267 64.584 63.200 0.196 0.000 1.032 179 S HN 0.903 nan 8.310 nan 0.000 0.487 180 T N 5.789 120.495 114.554 0.254 0.000 2.797 180 T HA 0.636 4.983 4.350 -0.004 0.000 0.279 180 T C 0.017 174.795 174.700 0.130 0.000 0.991 180 T CA -0.509 61.718 62.100 0.211 0.000 0.979 180 T CB 0.650 69.590 68.868 0.121 0.000 0.943 180 T HN 0.725 nan 8.240 nan 0.000 0.444 181 I N -0.509 120.090 120.570 0.049 0.000 3.170 181 I HA 0.830 4.998 4.170 -0.004 0.000 0.312 181 I C -0.948 175.118 176.117 -0.084 0.000 1.085 181 I CA -1.216 59.994 61.300 -0.150 0.000 0.999 181 I CB 2.105 39.791 38.000 -0.524 0.000 1.233 181 I HN 0.353 nan 8.210 nan 0.000 0.467 182 D N 0.930 121.267 120.400 -0.105 0.000 2.185 182 D HA 0.598 5.236 4.640 -0.004 0.000 0.247 182 D C 0.887 177.133 176.300 -0.089 0.000 1.027 182 D CA -0.134 53.834 54.000 -0.053 0.000 0.861 182 D CB 2.258 43.039 40.800 -0.030 0.000 1.202 182 D HN 0.734 nan 8.370 nan 0.000 0.453 183 A N 1.953 124.745 122.820 -0.047 0.000 1.948 183 A HA -0.188 4.129 4.320 -0.004 0.000 0.220 183 A C 2.035 179.584 177.584 -0.058 0.000 1.177 183 A CA 1.814 53.804 52.037 -0.078 0.000 0.636 183 A CB -0.819 18.181 19.000 -0.000 0.000 0.815 183 A HN 0.673 nan 8.150 nan 0.000 0.449 184 T N 0.205 114.742 114.554 -0.029 0.000 2.977 184 T HA -0.101 4.246 4.350 -0.004 0.000 0.271 184 T C 1.153 175.840 174.700 -0.022 0.000 1.105 184 T CA 1.412 63.502 62.100 -0.017 0.000 1.116 184 T CB -0.421 68.443 68.868 -0.007 0.000 0.878 184 T HN 0.489 nan 8.240 nan 0.000 0.509 185 D N 1.191 121.556 120.400 -0.057 0.000 2.264 185 D HA 0.010 4.647 4.640 -0.004 0.000 0.208 185 D C 0.848 177.113 176.300 -0.059 0.000 0.966 185 D CA 0.515 54.469 54.000 -0.075 0.000 0.864 185 D CB -0.214 40.503 40.800 -0.139 0.000 0.933 185 D HN 0.385 nan 8.370 nan 0.000 0.499 186 L N 1.814 123.014 121.223 -0.038 0.000 2.533 186 L HA 0.089 4.426 4.340 -0.004 0.000 0.239 186 L C 1.566 178.518 176.870 0.137 0.000 1.376 186 L CA -0.150 54.696 54.840 0.011 0.000 1.240 186 L CB -0.512 41.547 42.059 -0.001 0.000 1.487 186 L HN -0.044 nan 8.230 nan 0.000 0.419 187 T N -3.685 110.914 114.554 0.074 0.000 3.035 187 T HA -0.103 4.245 4.350 -0.004 0.000 0.268 187 T C 1.247 175.903 174.700 -0.074 0.000 1.109 187 T CA 0.686 62.836 62.100 0.082 0.000 1.119 187 T CB -0.071 68.809 68.868 0.021 0.000 0.900 187 T HN 0.334 nan 8.240 nan 0.000 0.503 188 K N 1.144 121.493 120.400 -0.086 0.000 2.811 188 K HA 0.212 4.530 4.320 -0.004 0.000 0.217 188 K C 0.618 177.116 176.600 -0.170 0.000 1.115 188 K CA -0.394 55.782 56.287 -0.185 0.000 1.179 188 K CB -0.025 32.411 32.500 -0.106 0.000 0.994 188 K HN 0.642 nan 8.250 nan 0.000 0.464 189 Y N -0.147 120.137 120.300 -0.026 0.000 2.384 189 Y HA -0.204 4.344 4.550 -0.004 0.000 0.289 189 Y C 1.313 177.205 175.900 -0.013 0.000 1.152 189 Y CA 1.238 59.324 58.100 -0.022 0.000 1.258 189 Y CB -0.733 37.714 38.460 -0.023 0.000 0.979 189 Y HN 0.173 nan 8.280 nan 0.000 0.549 190 D N -0.263 119.931 120.400 -0.344 0.000 2.224 190 D HA -0.074 4.564 4.640 -0.004 0.000 0.205 190 D C 0.380 176.633 176.300 -0.078 0.000 0.965 190 D CA 0.922 54.827 54.000 -0.160 0.000 0.852 190 D CB -0.942 39.691 40.800 -0.278 0.000 0.947 190 D HN 0.236 nan 8.370 nan 0.000 0.494 191 T N 1.358 115.855 114.554 -0.094 0.000 2.754 191 T HA 0.447 4.794 4.350 -0.004 0.000 0.282 191 T C 0.500 175.192 174.700 -0.014 0.000 0.923 191 T CA -0.151 61.919 62.100 -0.051 0.000 1.164 191 T CB 0.469 69.305 68.868 -0.054 0.000 0.873 191 T HN 0.370 nan 8.240 nan 0.000 0.537 192 A N 4.913 127.730 122.820 -0.005 0.000 2.448 192 A HA 0.534 4.851 4.320 -0.004 0.000 0.239 192 A C 0.332 177.921 177.584 0.009 0.000 1.080 192 A CA -0.241 51.802 52.037 0.009 0.000 0.779 192 A CB 0.069 19.075 19.000 0.009 0.000 1.026 192 A HN 0.837 nan 8.150 nan 0.000 0.499 193 M N 1.280 120.890 119.600 0.016 0.000 2.311 193 M HA 0.527 5.005 4.480 -0.004 0.000 0.325 193 M C 0.064 176.373 176.300 0.014 0.000 1.061 193 M CA -0.056 55.254 55.300 0.016 0.000 0.957 193 M CB 2.090 34.705 32.600 0.024 0.000 1.646 193 M HN 0.802 nan 8.290 nan 0.000 0.434 194 A N 2.270 125.097 122.820 0.011 0.000 2.312 194 A HA 0.876 5.194 4.320 -0.004 0.000 0.328 194 A C -0.058 177.532 177.584 0.010 0.000 1.158 194 A CA -0.822 51.220 52.037 0.010 0.000 0.821 194 A CB 0.794 19.798 19.000 0.007 0.000 1.170 194 A HN 0.926 nan 8.150 nan 0.000 0.490 195 A N 0.318 123.143 122.820 0.009 0.000 2.580 195 A HA 0.434 4.752 4.320 -0.004 0.000 0.244 195 A C 1.536 179.124 177.584 0.007 0.000 1.045 195 A CA 1.208 53.250 52.037 0.008 0.000 0.761 195 A CB -0.824 18.179 19.000 0.005 0.000 0.962 195 A HN 2.750 nan 8.150 nan 0.000 0.512 196 G N 2.098 110.903 108.800 0.008 0.000 2.238 196 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.217 196 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.217 196 G C 0.546 175.453 174.900 0.012 0.000 0.996 196 G CA 0.716 45.821 45.100 0.008 0.000 0.632 196 G HN 0.644 nan 8.290 nan 0.000 0.503 197 D N -0.342 120.067 120.400 0.015 0.000 2.117 197 D HA 0.172 4.810 4.640 -0.004 0.000 0.198 197 D C 1.010 177.328 176.300 0.029 0.000 0.982 197 D CA 1.225 55.237 54.000 0.020 0.000 0.828 197 D CB 0.258 41.071 40.800 0.021 0.000 0.967 197 D HN 0.509 nan 8.370 nan 0.000 0.464 198 L N 0.327 121.568 121.223 0.031 0.000 2.381 198 L HA 0.425 4.762 4.340 -0.004 0.000 0.274 198 L C -0.755 176.127 176.870 0.021 0.000 0.988 198 L CA -0.361 54.502 54.840 0.039 0.000 0.824 198 L CB 1.928 44.024 42.059 0.062 0.000 1.263 198 L HN -0.074 nan 8.230 nan 0.000 0.410 199 T N 3.026 117.588 114.554 0.013 0.000 2.887 199 T HA 0.738 5.086 4.350 -0.004 0.000 0.288 199 T C -0.615 174.073 174.700 -0.019 0.000 1.021 199 T CA -0.722 61.376 62.100 -0.003 0.000 1.000 199 T CB 1.611 70.477 68.868 -0.004 0.000 1.034 199 T HN 0.356 nan 8.240 nan 0.000 0.467 200 I N 2.976 123.526 120.570 -0.035 0.000 2.410 200 I HA 0.393 4.561 4.170 -0.004 0.000 0.286 200 I C -0.002 176.086 176.117 -0.048 0.000 1.009 200 I CA -0.620 60.644 61.300 -0.060 0.000 1.111 200 I CB 0.878 38.826 38.000 -0.087 0.000 1.262 200 I HN 0.811 nan 8.210 nan 0.000 0.443 201 N N 4.981 123.654 118.700 -0.045 0.000 2.716 201 N HA -0.213 4.525 4.740 -0.004 0.000 0.250 201 N C 1.145 176.640 175.510 -0.025 0.000 1.033 201 N CA 1.356 54.386 53.050 -0.033 0.000 0.727 201 N CB -0.992 37.475 38.487 -0.034 0.000 0.950 201 N HN 1.129 nan 8.380 nan 0.000 0.541 202 G N -2.966 105.822 108.800 -0.021 0.000 2.148 202 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.254 202 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.254 202 G C -0.031 174.859 174.900 -0.017 0.000 0.981 202 G CA 0.394 45.484 45.100 -0.016 0.000 0.670 202 G HN 0.524 nan 8.290 nan 0.000 0.528 203 V N 0.896 120.797 119.914 -0.021 0.000 2.398 203 V HA 0.497 4.615 4.120 -0.004 0.000 0.286 203 V C 0.191 176.274 176.094 -0.018 0.000 1.026 203 V CA -0.668 61.619 62.300 -0.021 0.000 0.868 203 V CB 1.774 33.580 31.823 -0.028 0.000 0.982 203 V HN 0.365 nan 8.190 nan 0.000 0.443 204 D N 3.242 123.635 120.400 -0.013 0.000 2.390 204 D HA 0.133 4.770 4.640 -0.004 0.000 0.249 204 D C 0.999 177.296 176.300 -0.006 0.000 1.144 204 D CA -0.020 53.976 54.000 -0.006 0.000 0.880 204 D CB 1.937 42.735 40.800 -0.004 0.000 1.182 204 D HN 0.377 nan 8.370 nan 0.000 0.451 205 V N 1.811 121.724 119.914 -0.000 0.000 3.129 205 V HA 0.385 4.503 4.120 -0.004 0.000 0.259 205 V C 1.200 177.298 176.094 0.007 0.000 1.116 205 V CA 0.883 63.184 62.300 0.003 0.000 1.127 205 V CB -1.274 30.555 31.823 0.011 0.000 0.742 205 V HN 0.884 nan 8.190 nan 0.000 0.474 206 G N 1.327 110.132 108.800 0.008 0.000 2.660 206 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.247 206 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.247 206 G C -0.334 174.574 174.900 0.013 0.000 1.328 206 G CA -0.316 44.789 45.100 0.008 0.000 0.884 206 G HN 1.095 nan 8.290 nan 0.000 0.531 207 K N -0.629 119.778 120.400 0.012 0.000 2.326 207 K HA 0.659 4.976 4.320 -0.004 0.000 0.275 207 K C -0.149 176.462 176.600 0.018 0.000 1.018 207 K CA -0.229 56.067 56.287 0.014 0.000 0.962 207 K CB 1.123 33.630 32.500 0.012 0.000 0.953 207 K HN 0.541 nan 8.250 nan 0.000 0.475 208 I N 2.549 123.132 120.570 0.021 0.000 2.478 208 I HA 0.130 4.298 4.170 -0.004 0.000 0.287 208 I C -0.611 175.521 176.117 0.026 0.000 1.042 208 I CA -1.108 60.208 61.300 0.026 0.000 1.067 208 I CB 1.829 39.848 38.000 0.031 0.000 1.233 208 I HN 0.680 nan 8.210 nan 0.000 0.431 209 D N 4.263 124.679 120.400 0.027 0.000 2.362 209 D HA 0.201 4.839 4.640 -0.004 0.000 0.238 209 D C 0.386 176.708 176.300 0.037 0.000 1.212 209 D CA 0.105 54.121 54.000 0.028 0.000 0.902 209 D CB 0.965 41.781 40.800 0.027 0.000 1.180 209 D HN 0.584 nan 8.370 nan 0.000 0.445 210 A N 0.408 123.250 122.820 0.037 0.000 2.540 210 A HA 0.449 4.767 4.320 -0.004 0.000 0.239 210 A C 0.147 177.778 177.584 0.079 0.000 1.061 210 A CA 0.118 52.185 52.037 0.051 0.000 0.758 210 A CB 0.040 19.063 19.000 0.038 0.000 0.991 210 A HN 0.522 nan 8.150 nan 0.000 0.502 211 A N 1.520 124.419 122.820 0.132 0.000 2.294 211 A HA 0.621 4.939 4.320 -0.004 0.000 0.330 211 A C 1.130 178.864 177.584 0.250 0.000 1.133 211 A CA 0.115 52.245 52.037 0.155 0.000 0.836 211 A CB 0.768 19.857 19.000 0.148 0.000 1.190 211 A HN 1.783 nan 8.150 nan 0.000 0.492 212 S N -0.521 115.250 115.700 0.117 0.000 2.517 212 S HA 0.198 4.666 4.470 -0.004 0.000 0.214 212 S C 0.670 175.174 174.600 -0.161 0.000 0.991 212 S CA 0.815 59.083 58.200 0.113 0.000 0.906 212 S CB -0.424 62.807 63.200 0.053 0.000 0.789 212 S HN 1.448 nan 8.310 nan 0.000 0.513 213 T N -2.759 111.526 114.554 -0.448 0.000 2.906 213 T HA 0.817 5.164 4.350 -0.004 0.000 0.295 213 T C 1.024 175.143 174.700 -0.969 0.000 1.075 213 T CA -0.314 61.281 62.100 -0.842 0.000 1.005 213 T CB 1.415 70.073 68.868 -0.350 0.000 1.136 213 T HN 0.104 nan 8.240 nan 0.000 0.498 214 A N 0.651 122.930 122.820 -0.901 0.000 1.933 214 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 214 A C 2.178 179.664 177.584 -0.164 0.000 1.175 214 A CA 1.627 53.479 52.037 -0.308 0.000 0.628 214 A CB -1.073 17.862 19.000 -0.109 0.000 0.814 214 A HN 0.817 nan 8.150 nan 0.000 0.444 215 Q N -0.387 119.330 119.800 -0.138 0.000 2.170 215 Q HA -0.146 4.191 4.340 -0.004 0.000 0.203 215 Q C 1.941 177.944 176.000 0.005 0.000 0.976 215 Q CA 1.659 57.459 55.803 -0.006 0.000 0.858 215 Q CB -0.279 28.492 28.738 0.054 0.000 0.907 215 Q HN 0.860 nan 8.270 nan 0.000 0.433 216 E N 0.151 120.321 120.200 -0.050 0.000 2.072 216 E HA -0.238 4.109 4.350 -0.004 0.000 0.191 216 E C 1.915 178.506 176.600 -0.014 0.000 0.985 216 E CA 0.852 57.245 56.400 -0.012 0.000 0.801 216 E CB 0.098 29.781 29.700 -0.028 0.000 0.750 216 E HN 0.054 nan 8.360 nan 0.000 0.452 217 R N 0.915 121.397 120.500 -0.030 0.000 2.092 217 R HA -0.039 4.299 4.340 -0.004 0.000 0.231 217 R C 1.982 178.238 176.300 -0.074 0.000 1.119 217 R CA 1.727 57.822 56.100 -0.007 0.000 0.970 217 R CB -0.949 29.383 30.300 0.054 0.000 0.864 217 R HN 0.203 nan 8.270 nan 0.000 0.440 218 A N 0.505 123.221 122.820 -0.173 0.000 1.892 218 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 218 A C 2.423 179.751 177.584 -0.426 0.000 1.188 218 A CA 2.162 53.955 52.037 -0.407 0.000 0.631 218 A CB -1.226 17.352 19.000 -0.703 0.000 0.822 218 A HN 0.508 nan 8.150 nan 0.000 0.447 219 A N -0.919 121.783 122.820 -0.197 0.000 1.877 219 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 219 A C 2.137 179.740 177.584 0.031 0.000 1.186 219 A CA 1.715 53.782 52.037 0.049 0.000 0.620 219 A CB -0.623 18.480 19.000 0.172 0.000 0.822 219 A HN 0.668 nan 8.150 nan 0.000 0.443 220 Q N -0.535 119.272 119.800 0.012 0.000 2.084 220 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 220 Q C 2.117 178.134 176.000 0.028 0.000 0.978 220 Q CA 1.490 57.308 55.803 0.026 0.000 0.844 220 Q CB -0.318 28.436 28.738 0.027 0.000 0.898 220 Q HN 0.676 nan 8.270 nan 0.000 0.426 221 L N -0.112 121.122 121.223 0.018 0.000 2.056 221 L HA -0.163 4.174 4.340 -0.004 0.000 0.207 221 L C 2.444 179.353 176.870 0.064 0.000 1.078 221 L CA 1.156 56.031 54.840 0.058 0.000 0.749 221 L CB -0.611 41.506 42.059 0.096 0.000 0.901 221 L HN 0.261 nan 8.230 nan 0.000 0.433 222 T N -0.804 113.774 114.554 0.040 0.000 2.635 222 T HA -0.250 4.098 4.350 -0.004 0.000 0.267 222 T C 1.755 176.494 174.700 0.065 0.000 1.040 222 T CA 1.490 63.630 62.100 0.067 0.000 1.156 222 T CB -0.214 68.715 68.868 0.101 0.000 0.863 222 T HN 0.339 nan 8.240 nan 0.000 0.430 223 E N 0.604 120.842 120.200 0.062 0.000 2.070 223 E HA -0.179 4.168 4.350 -0.004 0.000 0.197 223 E C 2.522 179.145 176.600 0.038 0.000 1.004 223 E CA 1.293 57.725 56.400 0.053 0.000 0.805 223 E CB -0.211 29.519 29.700 0.050 0.000 0.744 223 E HN 0.495 nan 8.360 nan 0.000 0.451 224 A N 0.757 123.597 122.820 0.034 0.000 1.897 224 A HA -0.111 4.207 4.320 -0.004 0.000 0.215 224 A C 2.129 179.722 177.584 0.015 0.000 1.181 224 A CA 0.791 52.843 52.037 0.024 0.000 0.620 224 A CB -0.453 18.563 19.000 0.027 0.000 0.821 224 A HN 0.155 nan 8.150 nan 0.000 0.443 225 I N 0.250 120.829 120.570 0.016 0.000 2.226 225 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 225 I C 1.901 178.018 176.117 -0.002 0.000 1.100 225 I CA 1.242 62.537 61.300 -0.009 0.000 1.374 225 I CB -0.337 37.645 38.000 -0.031 0.000 1.057 225 I HN 0.272 nan 8.210 nan 0.000 0.413 226 N N 0.558 119.270 118.700 0.020 0.000 2.331 226 N HA -0.080 4.657 4.740 -0.004 0.000 0.180 226 N C 1.791 177.317 175.510 0.026 0.000 1.019 226 N CA 0.706 53.777 53.050 0.035 0.000 0.881 226 N CB -0.251 38.270 38.487 0.055 0.000 0.972 226 N HN 0.267 nan 8.380 nan 0.000 0.435 227 R N 0.332 120.840 120.500 0.014 0.000 2.117 227 R HA -0.085 4.253 4.340 -0.004 0.000 0.243 227 R C 1.392 177.678 176.300 -0.024 0.000 1.143 227 R CA 1.453 57.552 56.100 -0.001 0.000 0.968 227 R CB -0.095 30.205 30.300 0.000 0.000 0.863 227 R HN 0.226 nan 8.270 nan 0.000 0.444 228 V N -2.669 117.230 119.914 -0.025 0.000 3.444 228 V HA 0.132 4.250 4.120 -0.004 0.000 0.308 228 V C 1.712 177.777 176.094 -0.048 0.000 1.371 228 V CA 0.630 62.904 62.300 -0.043 0.000 1.141 228 V CB 0.741 32.543 31.823 -0.035 0.000 1.037 228 V HN 0.102 nan 8.190 nan 0.000 0.433 229 S N 2.971 118.657 115.700 -0.023 0.000 2.370 229 S HA -0.225 4.242 4.470 -0.004 0.000 0.226 229 S C 2.221 176.819 174.600 -0.002 0.000 1.033 229 S CA 2.499 60.713 58.200 0.024 0.000 1.011 229 S CB -0.562 62.703 63.200 0.107 0.000 0.852 229 S HN 1.026 nan 8.310 nan 0.000 0.457 230 S N 0.316 115.889 115.700 -0.212 0.000 2.469 230 S HA -0.007 4.460 4.470 -0.004 0.000 0.238 230 S C 1.690 176.129 174.600 -0.268 0.000 0.998 230 S CA 0.590 58.446 58.200 -0.573 0.000 0.957 230 S CB -0.307 62.237 63.200 -1.094 0.000 0.764 230 S HN 0.592 nan 8.310 nan 0.000 0.514 231 Q N 1.003 120.712 119.800 -0.151 0.000 2.396 231 Q HA 0.091 4.429 4.340 -0.004 0.000 0.220 231 Q C 2.107 178.077 176.000 -0.050 0.000 0.900 231 Q CA 1.522 57.269 55.803 -0.093 0.000 0.925 231 Q CB -0.320 28.369 28.738 -0.083 0.000 1.065 231 Q HN 0.861 nan 8.270 nan 0.000 0.535 232 T N -2.208 112.323 114.554 -0.037 0.000 3.037 232 T HA 0.078 4.426 4.350 -0.004 0.000 0.251 232 T C 0.648 175.343 174.700 -0.008 0.000 1.079 232 T CA 0.172 62.257 62.100 -0.026 0.000 1.067 232 T CB 0.110 68.955 68.868 -0.037 0.000 0.948 232 T HN 0.109 nan 8.240 nan 0.000 0.496 233 N N 0.458 119.172 118.700 0.024 0.000 2.741 233 N HA -0.117 4.621 4.740 -0.004 0.000 0.251 233 N C -0.822 174.706 175.510 0.031 0.000 1.112 233 N CA 0.668 53.754 53.050 0.060 0.000 0.750 233 N CB -1.802 36.713 38.487 0.047 0.000 1.119 233 N HN 0.463 nan 8.380 nan 0.000 0.561 234 V N -0.281 119.638 119.914 0.009 0.000 2.487 234 V HA 0.829 4.947 4.120 -0.004 0.000 0.298 234 V C 0.808 176.893 176.094 -0.015 0.000 1.028 234 V CA -0.441 61.840 62.300 -0.031 0.000 0.860 234 V CB 2.053 33.822 31.823 -0.091 0.000 0.991 234 V HN 0.251 nan 8.190 nan 0.000 0.427 235 G N 2.603 111.395 108.800 -0.013 0.000 2.481 235 G HA2 0.776 4.733 3.960 -0.004 0.000 0.315 235 G HA3 0.776 4.733 3.960 -0.004 0.000 0.315 235 G C -0.870 174.023 174.900 -0.011 0.000 1.231 235 G CA -0.461 44.645 45.100 0.009 0.000 0.968 235 G HN 1.067 nan 8.290 nan 0.000 0.482 236 A N 0.679 123.507 122.820 0.014 0.000 2.330 236 A HA 0.802 5.119 4.320 -0.004 0.000 0.327 236 A C -0.002 177.633 177.584 0.085 0.000 1.155 236 A CA -0.554 51.509 52.037 0.043 0.000 0.803 236 A CB 1.355 20.385 19.000 0.051 0.000 1.208 236 A HN 0.778 nan 8.150 nan 0.000 0.477 237 S N 1.323 117.089 115.700 0.110 0.000 2.596 237 S HA 0.364 4.832 4.470 -0.004 0.000 0.318 237 S C -1.024 173.703 174.600 0.211 0.000 1.097 237 S CA -0.261 58.017 58.200 0.131 0.000 1.080 237 S CB 0.608 63.862 63.200 0.089 0.000 0.991 237 S HN 0.610 nan 8.310 nan 0.000 0.471 238 Y N 3.205 123.539 120.300 0.057 0.000 2.518 238 Y HA 0.212 4.758 4.550 -0.008 0.000 0.344 238 Y C -0.295 175.626 175.900 0.037 0.000 0.982 238 Y CA -0.891 57.242 58.100 0.055 0.000 1.234 238 Y CB 0.317 38.809 38.460 0.053 0.000 1.114 238 Y HN 0.501 nan 8.280 nan 0.000 0.515 239 D N 5.821 126.308 120.400 0.145 0.000 2.352 239 D HA 0.073 4.711 4.640 -0.004 0.000 0.245 239 D C 0.355 176.543 176.300 -0.187 0.000 1.224 239 D CA 0.127 54.110 54.000 -0.030 0.000 0.879 239 D CB 1.323 42.143 40.800 0.034 0.000 1.057 239 D HN 0.645 nan 8.370 nan 0.000 0.491 240 K N 1.287 121.480 120.400 -0.344 0.000 2.296 240 K HA -0.022 4.295 4.320 -0.004 0.000 0.200 240 K C 1.765 178.266 176.600 -0.164 0.000 1.048 240 K CA 0.673 56.728 56.287 -0.386 0.000 0.966 240 K CB 0.339 32.590 32.500 -0.414 0.000 0.754 240 K HN 0.340 nan 8.250 nan 0.000 0.466 241 T N 0.153 114.644 114.554 -0.105 0.000 2.788 241 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 241 T C 1.951 176.633 174.700 -0.029 0.000 1.044 241 T CA 1.913 63.980 62.100 -0.055 0.000 1.139 241 T CB -0.146 68.699 68.868 -0.038 0.000 0.867 241 T HN 0.486 nan 8.240 nan 0.000 0.454 242 T N -2.581 111.964 114.554 -0.015 0.000 2.959 242 T HA 0.465 4.812 4.350 -0.004 0.000 0.254 242 T C 1.735 176.462 174.700 0.046 0.000 1.003 242 T CA 0.842 62.952 62.100 0.015 0.000 0.950 242 T CB 0.375 69.258 68.868 0.025 0.000 1.090 242 T HN 0.472 nan 8.240 nan 0.000 0.503 243 G N 1.463 110.308 108.800 0.074 0.000 2.157 243 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.248 243 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.248 243 G C -0.188 174.865 174.900 0.254 0.000 0.979 243 G CA 0.053 45.273 45.100 0.201 0.000 0.650 243 G HN 0.700 nan 8.290 nan 0.000 0.529 244 Q N -0.084 119.832 119.800 0.194 0.000 2.261 244 Q HA 0.546 4.883 4.340 -0.004 0.000 0.252 244 Q C -0.159 175.983 176.000 0.235 0.000 0.915 244 Q CA -0.477 55.421 55.803 0.159 0.000 0.915 244 Q CB 2.394 31.195 28.738 0.105 0.000 1.204 244 Q HN 0.191 nan 8.270 nan 0.000 0.421 245 V N 2.583 122.596 119.914 0.165 0.000 2.370 245 V HA 0.301 4.418 4.120 -0.004 0.000 0.283 245 V C -0.155 176.094 176.094 0.259 0.000 1.023 245 V CA -0.555 61.868 62.300 0.206 0.000 0.857 245 V CB 1.544 33.448 31.823 0.136 0.000 0.985 245 V HN 0.751 nan 8.190 nan 0.000 0.443 246 T N 6.560 121.248 114.554 0.222 0.000 2.770 246 T HA 0.581 4.929 4.350 -0.004 0.000 0.283 246 T C -0.199 174.580 174.700 0.132 0.000 0.988 246 T CA -0.354 61.860 62.100 0.190 0.000 0.957 246 T CB 0.926 69.868 68.868 0.123 0.000 0.930 246 T HN 0.348 nan 8.240 nan 0.000 0.443 247 L N 2.725 124.000 121.223 0.087 0.000 2.326 247 L HA 0.586 4.923 4.340 -0.004 0.000 0.278 247 L C 0.727 177.574 176.870 -0.040 0.000 1.092 247 L CA -0.434 54.358 54.840 -0.080 0.000 0.810 247 L CB 1.238 43.092 42.059 -0.341 0.000 1.153 247 L HN 0.550 nan 8.230 nan 0.000 0.439 248 T N 1.520 116.048 114.554 -0.043 0.000 2.900 248 T HA 0.603 4.951 4.350 -0.004 0.000 0.295 248 T C -0.969 173.711 174.700 -0.033 0.000 1.044 248 T CA -0.246 61.839 62.100 -0.025 0.000 0.995 248 T CB 1.750 70.616 68.868 -0.005 0.000 1.072 248 T HN 0.638 nan 8.240 nan 0.000 0.473 249 S N 1.106 116.790 115.700 -0.026 0.000 2.615 249 S HA 0.362 4.830 4.470 -0.004 0.000 0.269 249 S C 0.331 174.923 174.600 -0.013 0.000 1.161 249 S CA -0.471 57.717 58.200 -0.021 0.000 0.817 249 S CB 1.096 64.275 63.200 -0.035 0.000 1.131 249 S HN 0.917 nan 8.310 nan 0.000 0.467 250 N N 0.874 119.570 118.700 -0.007 0.000 2.398 250 N HA 0.462 5.200 4.740 -0.004 0.000 0.188 250 N C 0.024 175.531 175.510 -0.005 0.000 1.122 250 N CA 0.061 53.108 53.050 -0.005 0.000 0.866 250 N CB 0.374 38.861 38.487 -0.001 0.000 0.970 250 N HN 0.573 nan 8.380 nan 0.000 0.462 251 A N 0.022 122.836 122.820 -0.009 0.000 2.581 251 A HA 0.719 5.037 4.320 -0.004 0.000 0.290 251 A C -1.009 176.565 177.584 -0.017 0.000 1.119 251 A CA -0.658 51.373 52.037 -0.010 0.000 0.670 251 A CB 0.444 19.440 19.000 -0.007 0.000 1.280 251 A HN 0.270 nan 8.150 nan 0.000 0.425 252 A N -0.090 122.722 122.820 -0.014 0.000 2.555 252 A HA 0.466 4.783 4.320 -0.004 0.000 0.233 252 A C -0.120 177.445 177.584 -0.032 0.000 1.060 252 A CA 0.483 52.509 52.037 -0.018 0.000 0.759 252 A CB -0.584 18.410 19.000 -0.010 0.000 0.995 252 A HN 0.762 nan 8.150 nan 0.000 0.506 253 I N 1.719 122.261 120.570 -0.046 0.000 2.312 253 I HA 0.404 4.572 4.170 -0.004 0.000 0.290 253 I C 0.682 176.763 176.117 -0.060 0.000 1.008 253 I CA -0.072 61.183 61.300 -0.075 0.000 1.226 253 I CB 1.579 39.496 38.000 -0.138 0.000 1.371 253 I HN 0.667 nan 8.210 nan 0.000 0.468 254 A N 7.261 130.051 122.820 -0.050 0.000 2.343 254 A HA 0.565 4.883 4.320 -0.004 0.000 0.305 254 A C -0.257 177.304 177.584 -0.037 0.000 1.308 254 A CA -0.343 51.674 52.037 -0.032 0.000 0.949 254 A CB 0.088 19.075 19.000 -0.022 0.000 1.148 254 A HN 0.489 nan 8.150 nan 0.000 0.545 255 V N 2.441 122.342 119.914 -0.022 0.000 2.370 255 V HA 0.730 4.848 4.120 -0.004 0.000 0.279 255 V C 0.550 176.656 176.094 0.019 0.000 1.029 255 V CA 0.460 62.757 62.300 -0.004 0.000 0.870 255 V CB 0.689 32.528 31.823 0.027 0.000 0.984 255 V HN 1.210 nan 8.190 nan 0.000 0.451 256 A N 3.529 126.359 122.820 0.017 0.000 2.533 256 A HA 1.075 5.392 4.320 -0.004 0.000 0.293 256 A C -0.039 177.558 177.584 0.022 0.000 1.228 256 A CA -0.219 51.830 52.037 0.020 0.000 0.689 256 A CB 1.586 20.592 19.000 0.009 0.000 1.303 256 A HN 2.123 nan 8.150 nan 0.000 0.444 257 G N -2.993 105.818 108.800 0.019 0.000 2.381 257 G HA2 0.514 4.472 3.960 -0.004 0.000 0.672 257 G HA3 0.514 4.472 3.960 -0.004 0.000 0.672 257 G C 0.597 175.508 174.900 0.018 0.000 1.324 257 G CA 0.478 45.589 45.100 0.018 0.000 0.975 257 G HN 2.069 nan 8.290 nan 0.000 0.593 258 A N -0.373 122.456 122.820 0.016 0.000 1.897 258 A HA 0.438 4.756 4.320 -0.004 0.000 0.215 258 A C 2.892 180.485 177.584 0.014 0.000 1.181 258 A CA 3.055 55.099 52.037 0.012 0.000 0.620 258 A CB -0.937 18.068 19.000 0.009 0.000 0.821 258 A HN 2.413 nan 8.150 nan 0.000 0.443 259 A N -0.186 122.645 122.820 0.018 0.000 1.883 259 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 259 A C 1.283 178.878 177.584 0.018 0.000 1.186 259 A CA 1.375 53.423 52.037 0.017 0.000 0.624 259 A CB -0.838 18.175 19.000 0.023 0.000 0.822 259 A HN 0.794 nan 8.150 nan 0.000 0.444 260 N N -0.070 118.646 118.700 0.028 0.000 2.698 260 N HA -0.217 4.521 4.740 -0.004 0.000 0.258 260 N C -1.317 174.205 175.510 0.021 0.000 0.978 260 N CA 0.837 53.904 53.050 0.029 0.000 0.777 260 N CB -0.672 37.828 38.487 0.022 0.000 0.907 260 N HN 0.491 nan 8.380 nan 0.000 0.543 261 D N -0.917 119.495 120.400 0.021 0.000 2.613 261 D HA 0.356 4.994 4.640 -0.004 0.000 0.230 261 D C 0.606 176.903 176.300 -0.005 0.000 1.365 261 D CA 0.187 54.189 54.000 0.003 0.000 0.976 261 D CB 1.266 42.062 40.800 -0.006 0.000 1.415 261 D HN 0.217 nan 8.370 nan 0.000 0.589 262 A N 2.334 125.140 122.820 -0.025 0.000 2.019 262 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 262 A C 1.911 179.435 177.584 -0.101 0.000 1.164 262 A CA 2.262 54.251 52.037 -0.080 0.000 0.644 262 A CB -0.629 18.299 19.000 -0.121 0.000 0.805 262 A HN 0.634 nan 8.150 nan 0.000 0.449 263 T N -3.122 111.392 114.554 -0.066 0.000 3.035 263 T HA -0.008 4.339 4.350 -0.004 0.000 0.268 263 T C 1.519 176.195 174.700 -0.041 0.000 1.109 263 T CA 1.454 63.519 62.100 -0.058 0.000 1.119 263 T CB -0.121 68.718 68.868 -0.047 0.000 0.900 263 T HN 0.625 nan 8.240 nan 0.000 0.503 264 V N -0.355 119.540 119.914 -0.031 0.000 3.048 264 V HA 0.711 4.829 4.120 -0.004 0.000 0.241 264 V C 1.812 177.909 176.094 0.006 0.000 1.129 264 V CA 0.582 62.875 62.300 -0.012 0.000 1.128 264 V CB 0.037 31.852 31.823 -0.014 0.000 0.849 264 V HN 0.520 nan 8.190 nan 0.000 0.475 265 A N -1.117 121.711 122.820 0.013 0.000 2.606 265 A HA 0.660 4.978 4.320 -0.004 0.000 0.290 265 A C 1.657 179.300 177.584 0.099 0.000 1.174 265 A CA 0.902 52.977 52.037 0.064 0.000 0.958 265 A CB -0.128 18.923 19.000 0.085 0.000 1.194 265 A HN 1.568 nan 8.150 nan 0.000 0.526 266 G N -0.529 108.226 108.800 -0.075 0.000 3.078 266 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.227 266 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.227 266 G C 0.104 174.638 174.900 -0.611 0.000 1.306 266 G CA 0.612 45.459 45.100 -0.421 0.000 0.841 266 G HN 0.617 nan 8.290 nan 0.000 0.530 267 W N 1.583 122.877 121.300 -0.009 0.000 2.600 267 W HA 0.754 5.409 4.660 -0.008 0.000 0.325 267 W C 0.406 176.923 176.519 -0.004 0.000 1.034 267 W CA -0.792 56.550 57.345 -0.005 0.000 1.226 267 W CB 1.681 31.139 29.460 -0.004 0.000 1.379 267 W HN 0.591 nan 8.180 nan 0.000 0.466 268 A N 2.939 125.853 122.820 0.156 0.000 2.313 268 A HA 0.262 4.580 4.320 -0.004 0.000 0.261 268 A C 0.345 177.997 177.584 0.115 0.000 1.090 268 A CA -0.415 51.683 52.037 0.102 0.000 0.807 268 A CB 0.181 19.213 19.000 0.053 0.000 1.055 268 A HN 0.722 nan 8.150 nan 0.000 0.492 269 N N 0.950 119.695 118.700 0.074 0.000 2.412 269 N HA 0.142 4.880 4.740 -0.004 0.000 0.258 269 N C -0.532 175.011 175.510 0.055 0.000 1.236 269 N CA 0.558 53.643 53.050 0.059 0.000 0.882 269 N CB 0.154 38.663 38.487 0.038 0.000 1.066 269 N HN 0.704 nan 8.380 nan 0.000 0.465 270 N N 0.406 119.136 118.700 0.049 0.000 2.999 270 N HA 0.159 4.897 4.740 -0.004 0.000 0.244 270 N C -0.360 175.165 175.510 0.025 0.000 1.106 270 N CA -0.375 52.700 53.050 0.043 0.000 1.018 270 N CB 0.719 39.244 38.487 0.064 0.000 1.600 270 N HN 0.476 nan 8.380 nan 0.000 0.621 271 A N 1.667 124.497 122.820 0.016 0.000 2.014 271 A HA 0.021 4.338 4.320 -0.004 0.000 0.218 271 A C 1.107 178.692 177.584 0.002 0.000 1.163 271 A CA 1.664 53.705 52.037 0.006 0.000 0.652 271 A CB -0.226 18.777 19.000 0.005 0.000 0.808 271 A HN 0.668 nan 8.150 nan 0.000 0.449 272 T N -1.698 112.862 114.554 0.009 0.000 3.350 272 T HA 0.395 4.742 4.350 -0.004 0.000 0.246 272 T C -0.238 174.471 174.700 0.014 0.000 1.284 272 T CA -0.332 61.772 62.100 0.007 0.000 1.329 272 T CB -0.229 68.645 68.868 0.009 0.000 1.033 272 T HN 0.019 nan 8.240 nan 0.000 0.632 273 T N 2.326 116.885 114.554 0.008 0.000 2.851 273 T HA 0.609 4.957 4.350 -0.004 0.000 0.298 273 T C 0.766 175.469 174.700 0.004 0.000 0.977 273 T CA 0.586 62.700 62.100 0.022 0.000 1.126 273 T CB 0.521 69.393 68.868 0.007 0.000 0.916 273 T HN 1.228 nan 8.240 nan 0.000 0.529 274 G N 2.131 110.952 108.800 0.036 0.000 2.515 274 G HA2 0.146 4.104 3.960 -0.004 0.000 0.686 274 G HA3 0.146 4.104 3.960 -0.004 0.000 0.686 274 G C -0.739 174.179 174.900 0.029 0.000 1.274 274 G CA -1.052 44.066 45.100 0.029 0.000 0.874 274 G HN 0.794 nan 8.290 nan 0.000 0.631 275 T N 0.546 115.118 114.554 0.030 0.000 2.861 275 T HA 0.752 5.099 4.350 -0.004 0.000 0.287 275 T C 0.556 175.267 174.700 0.019 0.000 1.003 275 T CA 0.425 62.541 62.100 0.026 0.000 0.977 275 T CB 1.742 70.629 68.868 0.032 0.000 0.996 275 T HN 1.948 nan 8.240 nan 0.000 0.448 276 A N 3.115 125.943 122.820 0.014 0.000 2.484 276 A HA 0.533 4.850 4.320 -0.004 0.000 0.268 276 A C 0.353 177.945 177.584 0.013 0.000 1.114 276 A CA 0.115 52.158 52.037 0.011 0.000 0.780 276 A CB -0.355 18.650 19.000 0.008 0.000 1.061 276 A HN 0.745 nan 8.150 nan 0.000 0.505 277 T N 2.328 116.889 114.554 0.013 0.000 2.916 277 T HA 0.589 4.937 4.350 -0.004 0.000 0.298 277 T C -0.290 174.417 174.700 0.012 0.000 1.031 277 T CA -0.427 61.682 62.100 0.015 0.000 0.993 277 T CB 1.728 70.608 68.868 0.020 0.000 1.045 277 T HN 0.595 nan 8.240 nan 0.000 0.454 278 T N 2.639 117.199 114.554 0.011 0.000 2.855 278 T HA 0.782 5.129 4.350 -0.004 0.000 0.281 278 T C 0.234 174.940 174.700 0.010 0.000 1.007 278 T CA -0.860 61.245 62.100 0.009 0.000 1.009 278 T CB 1.484 70.357 68.868 0.008 0.000 0.983 278 T HN 0.805 nan 8.240 nan 0.000 0.455 279 T N -0.741 113.818 114.554 0.009 0.000 2.864 279 T HA 0.765 5.112 4.350 -0.004 0.000 0.289 279 T C -0.380 174.325 174.700 0.008 0.000 1.082 279 T CA -0.883 61.223 62.100 0.009 0.000 1.009 279 T CB 1.559 70.433 68.868 0.010 0.000 1.234 279 T HN 0.487 nan 8.240 nan 0.000 0.526 280 T N -0.150 114.408 114.554 0.008 0.000 2.950 280 T HA 0.772 5.119 4.350 -0.004 0.000 0.288 280 T C 0.768 175.472 174.700 0.006 0.000 1.035 280 T CA 0.086 62.190 62.100 0.007 0.000 1.028 280 T CB 0.815 69.688 68.868 0.009 0.000 1.109 280 T HN 1.635 nan 8.240 nan 0.000 0.514 281 G N 0.779 109.582 108.800 0.005 0.000 2.697 281 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.240 281 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.240 281 G C 0.483 175.384 174.900 0.002 0.000 1.346 281 G CA 0.068 45.170 45.100 0.004 0.000 0.887 281 G HN 1.334 nan 8.290 nan 0.000 0.569 282 I N -1.561 119.009 120.570 0.001 0.000 4.018 282 I HA 0.244 4.412 4.170 -0.004 0.000 0.337 282 I C 1.859 177.976 176.117 0.000 0.000 1.327 282 I CA 0.814 62.113 61.300 -0.001 0.000 1.100 282 I CB 0.031 38.029 38.000 -0.003 0.000 1.025 282 I HN 0.489 nan 8.210 nan 0.000 0.396 283 N N 2.217 120.919 118.700 0.003 0.000 2.309 283 N HA -0.192 4.546 4.740 -0.004 0.000 0.182 283 N C 1.536 177.049 175.510 0.006 0.000 1.018 283 N CA 1.736 54.788 53.050 0.004 0.000 0.876 283 N CB -0.691 37.799 38.487 0.006 0.000 0.972 283 N HN 0.574 nan 8.380 nan 0.000 0.434 284 S N -0.971 114.733 115.700 0.007 0.000 2.575 284 S HA 0.230 4.698 4.470 -0.004 0.000 0.215 284 S C 0.425 175.030 174.600 0.008 0.000 0.966 284 S CA -0.683 57.523 58.200 0.011 0.000 0.911 284 S CB -0.206 63.002 63.200 0.013 0.000 0.780 284 S HN 0.021 nan 8.310 nan 0.000 0.514 285 L N 3.494 124.718 121.223 0.002 0.000 2.397 285 L HA 0.539 4.877 4.340 -0.004 0.000 0.271 285 L C 0.767 177.636 176.870 -0.001 0.000 1.148 285 L CA 0.570 55.408 54.840 -0.004 0.000 0.825 285 L CB 0.982 43.035 42.059 -0.010 0.000 1.117 285 L HN 0.508 nan 8.230 nan 0.000 0.456 286 T N -1.222 113.330 114.554 -0.003 0.000 2.865 286 T HA 0.606 4.953 4.350 -0.004 0.000 0.294 286 T C 0.013 174.708 174.700 -0.008 0.000 1.119 286 T CA -0.223 61.877 62.100 0.001 0.000 1.007 286 T CB 1.570 70.447 68.868 0.015 0.000 1.225 286 T HN 0.397 nan 8.240 nan 0.000 0.515 287 V N -0.934 118.978 119.914 -0.003 0.000 2.940 287 V HA 0.421 4.539 4.120 -0.004 0.000 0.366 287 V C 1.305 177.407 176.094 0.013 0.000 1.353 287 V CA 0.014 62.309 62.300 -0.007 0.000 1.232 287 V CB -0.473 31.344 31.823 -0.010 0.000 1.278 287 V HN 0.792 nan 8.190 nan 0.000 0.546 288 S N 1.714 117.429 115.700 0.024 0.000 2.453 288 S HA 0.075 4.543 4.470 -0.004 0.000 0.231 288 S C 1.032 175.667 174.600 0.057 0.000 1.005 288 S CA 1.091 59.318 58.200 0.045 0.000 0.949 288 S CB -0.110 63.126 63.200 0.059 0.000 0.774 288 S HN 1.067 nan 8.310 nan 0.000 0.510 289 S N -0.900 114.832 115.700 0.053 0.000 2.638 289 S HA 0.540 5.008 4.470 -0.004 0.000 0.274 289 S C 0.235 174.893 174.600 0.096 0.000 1.157 289 S CA -0.833 57.417 58.200 0.084 0.000 0.826 289 S CB 0.503 63.749 63.200 0.077 0.000 1.139 289 S HN 0.071 nan 8.310 nan 0.000 0.474 290 F N 2.037 121.987 119.950 0.001 0.000 2.069 290 F HA -0.082 4.452 4.527 0.011 0.000 0.298 290 F C 2.410 178.208 175.800 -0.004 0.000 1.113 290 F CA 2.684 60.683 58.000 -0.002 0.000 1.214 290 F CB -1.009 37.989 39.000 -0.004 0.000 0.978 290 F HN 0.721 nan 8.300 nan 0.000 0.474 291 T N 0.475 115.094 114.554 0.109 0.000 2.684 291 T HA -0.254 4.093 4.350 -0.004 0.000 0.267 291 T C 1.582 176.221 174.700 -0.100 0.000 1.036 291 T CA 2.069 64.163 62.100 -0.009 0.000 1.148 291 T CB -0.679 68.232 68.868 0.071 0.000 0.863 291 T HN 0.357 nan 8.240 nan 0.000 0.436 292 N N 1.062 119.732 118.700 -0.050 0.000 2.120 292 N HA -0.001 4.736 4.740 -0.004 0.000 0.188 292 N C 2.068 177.524 175.510 -0.090 0.000 1.024 292 N CA 1.122 54.142 53.050 -0.050 0.000 0.852 292 N CB -0.247 38.233 38.487 -0.011 0.000 1.003 292 N HN 0.395 nan 8.380 nan 0.000 0.424 293 A N 0.590 123.334 122.820 -0.127 0.000 1.969 293 A HA -0.118 4.199 4.320 -0.004 0.000 0.218 293 A C 2.029 179.490 177.584 -0.205 0.000 1.169 293 A CA 0.963 52.915 52.037 -0.141 0.000 0.635 293 A CB -0.205 18.721 19.000 -0.124 0.000 0.810 293 A HN 0.183 nan 8.150 nan 0.000 0.445 294 Q N -0.143 119.454 119.800 -0.338 0.000 2.079 294 Q HA -0.213 4.124 4.340 -0.004 0.000 0.200 294 Q C 2.135 178.031 176.000 -0.173 0.000 0.974 294 Q CA 1.731 57.340 55.803 -0.324 0.000 0.840 294 Q CB -0.455 27.998 28.738 -0.475 0.000 0.898 294 Q HN 0.815 nan 8.270 nan 0.000 0.430 295 Q N -0.215 119.504 119.800 -0.135 0.000 2.096 295 Q HA -0.123 4.214 4.340 -0.004 0.000 0.204 295 Q C 2.109 178.070 176.000 -0.065 0.000 0.982 295 Q CA 1.740 57.495 55.803 -0.079 0.000 0.850 295 Q CB -0.121 28.582 28.738 -0.057 0.000 0.901 295 Q HN 0.347 nan 8.270 nan 0.000 0.422 296 T N 1.223 115.735 114.554 -0.069 0.000 2.746 296 T HA -0.126 4.221 4.350 -0.004 0.000 0.267 296 T C 1.853 176.523 174.700 -0.049 0.000 1.039 296 T CA 1.031 63.101 62.100 -0.051 0.000 1.142 296 T CB -0.217 68.623 68.868 -0.046 0.000 0.866 296 T HN 0.209 nan 8.240 nan 0.000 0.444 297 I N 1.090 121.621 120.570 -0.065 0.000 2.118 297 I HA -0.239 3.928 4.170 -0.004 0.000 0.241 297 I C 2.735 178.826 176.117 -0.042 0.000 1.070 297 I CA 1.366 62.633 61.300 -0.055 0.000 1.327 297 I CB -0.857 37.102 38.000 -0.068 0.000 1.034 297 I HN 0.256 nan 8.210 nan 0.000 0.405 298 T N -0.395 114.131 114.554 -0.047 0.000 2.674 298 T HA -0.270 4.078 4.350 -0.004 0.000 0.265 298 T C 1.844 176.528 174.700 -0.026 0.000 1.039 298 T CA 1.670 63.749 62.100 -0.035 0.000 1.150 298 T CB -0.282 68.564 68.868 -0.037 0.000 0.864 298 T HN 0.249 nan 8.240 nan 0.000 0.427 299 Q N 0.375 120.159 119.800 -0.026 0.000 2.119 299 Q HA -0.021 4.317 4.340 -0.004 0.000 0.201 299 Q C 2.095 178.085 176.000 -0.016 0.000 0.972 299 Q CA 1.185 56.977 55.803 -0.019 0.000 0.847 299 Q CB -0.443 28.285 28.738 -0.018 0.000 0.903 299 Q HN 0.378 nan 8.270 nan 0.000 0.433 300 I N 0.894 121.453 120.570 -0.019 0.000 2.226 300 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 300 I C 1.503 177.612 176.117 -0.013 0.000 1.100 300 I CA 1.302 62.593 61.300 -0.015 0.000 1.374 300 I CB -1.183 36.806 38.000 -0.017 0.000 1.057 300 I HN 0.266 nan 8.210 nan 0.000 0.413 301 D N 0.999 121.390 120.400 -0.015 0.000 2.133 301 D HA -0.193 4.444 4.640 -0.004 0.000 0.195 301 D C 1.927 178.221 176.300 -0.009 0.000 0.997 301 D CA 1.318 55.311 54.000 -0.012 0.000 0.840 301 D CB -0.431 40.361 40.800 -0.014 0.000 0.947 301 D HN 0.469 nan 8.370 nan 0.000 0.452 302 N N 0.120 118.814 118.700 -0.009 0.000 2.166 302 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 302 N C 1.771 177.278 175.510 -0.004 0.000 1.019 302 N CA 0.988 54.034 53.050 -0.006 0.000 0.856 302 N CB 0.021 38.505 38.487 -0.006 0.000 0.993 302 N HN 0.099 nan 8.380 nan 0.000 0.426 303 A N 1.268 124.085 122.820 -0.005 0.000 1.898 303 A HA -0.048 4.269 4.320 -0.004 0.000 0.216 303 A C 2.157 179.739 177.584 -0.003 0.000 1.181 303 A CA 0.887 52.922 52.037 -0.003 0.000 0.620 303 A CB -0.676 18.321 19.000 -0.004 0.000 0.819 303 A HN 0.143 nan 8.150 nan 0.000 0.442 304 L N -0.751 120.469 121.223 -0.005 0.000 2.042 304 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 304 L C 2.589 179.456 176.870 -0.004 0.000 1.076 304 L CA 1.935 56.772 54.840 -0.005 0.000 0.749 304 L CB -0.375 41.680 42.059 -0.006 0.000 0.893 304 L HN 0.390 nan 8.230 nan 0.000 0.432 305 K N 0.209 120.606 120.400 -0.004 0.000 2.032 305 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 305 K C 1.733 178.333 176.600 -0.001 0.000 1.048 305 K CA 1.735 58.020 56.287 -0.003 0.000 0.927 305 K CB -0.086 32.412 32.500 -0.003 0.000 0.712 305 K HN 0.166 nan 8.250 nan 0.000 0.441 306 D N 0.342 120.742 120.400 0.000 0.000 2.104 306 D HA -0.169 4.468 4.640 -0.004 0.000 0.194 306 D C 1.864 178.166 176.300 0.002 0.000 0.994 306 D CA 1.135 55.137 54.000 0.003 0.000 0.830 306 D CB -0.127 40.676 40.800 0.005 0.000 0.959 306 D HN 0.158 nan 8.370 nan 0.000 0.452 307 I N 1.307 121.877 120.570 0.000 0.000 2.127 307 I HA -0.249 3.918 4.170 -0.004 0.000 0.241 307 I C 1.922 178.036 176.117 -0.004 0.000 1.075 307 I CA 1.116 62.415 61.300 -0.002 0.000 1.334 307 I CB -1.129 36.868 38.000 -0.004 0.000 1.040 307 I HN 0.032 nan 8.210 nan 0.000 0.405 308 N N 0.920 119.617 118.700 -0.004 0.000 2.061 308 N HA -0.187 4.550 4.740 -0.004 0.000 0.193 308 N C 1.925 177.432 175.510 -0.004 0.000 1.030 308 N CA 2.390 55.437 53.050 -0.005 0.000 0.856 308 N CB -0.770 37.714 38.487 -0.005 0.000 1.023 308 N HN 0.554 nan 8.380 nan 0.000 0.424 309 T N -1.805 112.748 114.554 -0.002 0.000 2.857 309 T HA 0.128 4.475 4.350 -0.004 0.000 0.266 309 T C 2.004 176.704 174.700 0.001 0.000 1.048 309 T CA 1.144 63.244 62.100 -0.001 0.000 1.139 309 T CB -0.379 68.490 68.868 0.002 0.000 0.874 309 T HN 0.182 nan 8.240 nan 0.000 0.455 310 A N 2.107 124.929 122.820 0.002 0.000 1.902 310 A HA -0.012 4.306 4.320 -0.004 0.000 0.217 310 A C 2.626 180.207 177.584 -0.005 0.000 1.181 310 A CA 1.155 53.194 52.037 0.003 0.000 0.623 310 A CB -0.591 18.411 19.000 0.004 0.000 0.818 310 A HN 0.480 nan 8.150 nan 0.000 0.443 311 R N -0.635 119.859 120.500 -0.009 0.000 2.115 311 R HA -0.047 4.291 4.340 -0.004 0.000 0.230 311 R C 2.457 178.749 176.300 -0.013 0.000 1.111 311 R CA 1.077 57.169 56.100 -0.014 0.000 0.976 311 R CB -0.439 29.853 30.300 -0.013 0.000 0.870 311 R HN 0.529 nan 8.270 nan 0.000 0.445 312 A N 1.623 124.437 122.820 -0.010 0.000 1.877 312 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 312 A C 1.576 179.153 177.584 -0.012 0.000 1.186 312 A CA 1.686 53.717 52.037 -0.011 0.000 0.620 312 A CB -0.368 18.626 19.000 -0.009 0.000 0.822 312 A HN 0.137 nan 8.150 nan 0.000 0.443 313 D N 0.145 120.541 120.400 -0.007 0.000 2.092 313 D HA -0.146 4.491 4.640 -0.004 0.000 0.193 313 D C 1.896 178.191 176.300 -0.009 0.000 0.994 313 D CA 1.250 55.247 54.000 -0.005 0.000 0.828 313 D CB -0.422 40.384 40.800 0.009 0.000 0.963 313 D HN 0.435 nan 8.370 nan 0.000 0.450 314 L N 0.317 121.534 121.223 -0.009 0.000 2.131 314 L HA -0.055 4.283 4.340 -0.004 0.000 0.210 314 L C 2.512 179.371 176.870 -0.018 0.000 1.092 314 L CA 1.226 56.057 54.840 -0.015 0.000 0.759 314 L CB -0.530 41.510 42.059 -0.031 0.000 0.903 314 L HN 0.088 nan 8.230 nan 0.000 0.435 315 G N -0.540 108.248 108.800 -0.020 0.000 2.402 315 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.216 315 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.216 315 G C 1.778 176.663 174.900 -0.025 0.000 1.162 315 G CA 0.735 45.823 45.100 -0.020 0.000 0.777 315 G HN 0.454 nan 8.290 nan 0.000 0.539 316 A N 0.630 123.431 122.820 -0.031 0.000 1.902 316 A HA 0.042 4.359 4.320 -0.004 0.000 0.217 316 A C 2.723 180.261 177.584 -0.077 0.000 1.181 316 A CA 2.473 54.482 52.037 -0.047 0.000 0.623 316 A CB -0.874 18.100 19.000 -0.044 0.000 0.818 316 A HN 0.953 nan 8.150 nan 0.000 0.443 317 V N -1.845 118.022 119.914 -0.078 0.000 2.427 317 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 317 V C 2.090 178.126 176.094 -0.098 0.000 1.051 317 V CA 2.390 64.599 62.300 -0.153 0.000 1.048 317 V CB -1.151 30.616 31.823 -0.094 0.000 0.666 317 V HN 0.616 nan 8.190 nan 0.000 0.456 318 Q N 0.590 120.402 119.800 0.020 0.000 2.061 318 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 318 Q C 2.438 178.460 176.000 0.036 0.000 0.984 318 Q CA 2.202 58.050 55.803 0.075 0.000 0.846 318 Q CB -0.388 28.362 28.738 0.019 0.000 0.902 318 Q HN 0.758 nan 8.270 nan 0.000 0.421 319 N N 0.350 119.039 118.700 -0.017 0.000 2.094 319 N HA -0.217 4.521 4.740 -0.004 0.000 0.191 319 N C 1.864 177.343 175.510 -0.051 0.000 1.023 319 N CA 1.136 54.169 53.050 -0.028 0.000 0.857 319 N CB -0.075 38.389 38.487 -0.037 0.000 1.013 319 N HN 0.132 nan 8.380 nan 0.000 0.426 320 R N 0.297 120.722 120.500 -0.124 0.000 2.073 320 R HA -0.064 4.274 4.340 -0.004 0.000 0.234 320 R C 2.130 178.325 176.300 -0.176 0.000 1.134 320 R CA 1.307 57.290 56.100 -0.196 0.000 0.952 320 R CB -0.340 29.765 30.300 -0.326 0.000 0.850 320 R HN 0.178 nan 8.270 nan 0.000 0.433 321 F N 0.132 120.027 119.950 -0.092 0.000 2.171 321 F HA -0.231 4.293 4.527 -0.005 0.000 0.300 321 F C 2.664 178.417 175.800 -0.079 0.000 1.090 321 F CA 1.576 59.509 58.000 -0.111 0.000 1.293 321 F CB -0.449 38.442 39.000 -0.182 0.000 1.013 321 F HN 0.273 nan 8.300 nan 0.000 0.486 322 T N -2.600 112.022 114.554 0.112 0.000 2.821 322 T HA -0.177 4.170 4.350 -0.004 0.000 0.267 322 T C 2.064 176.783 174.700 0.031 0.000 1.046 322 T CA 1.276 63.408 62.100 0.053 0.000 1.139 322 T CB -0.860 68.023 68.868 0.026 0.000 0.871 322 T HN 0.322 nan 8.240 nan 0.000 0.454 323 S N 0.956 116.664 115.700 0.014 0.000 2.406 323 S HA -0.084 4.384 4.470 -0.004 0.000 0.228 323 S C 2.140 176.747 174.600 0.012 0.000 1.020 323 S CA 1.176 59.378 58.200 0.003 0.000 0.965 323 S CB -1.307 61.884 63.200 -0.014 0.000 0.798 323 S HN 0.534 nan 8.310 nan 0.000 0.488 324 T N 2.519 117.088 114.554 0.025 0.000 2.708 324 T HA -0.035 4.313 4.350 -0.004 0.000 0.266 324 T C 1.893 176.625 174.700 0.053 0.000 1.037 324 T CA 1.495 63.622 62.100 0.046 0.000 1.146 324 T CB -0.656 68.262 68.868 0.085 0.000 0.865 324 T HN 0.265 nan 8.240 nan 0.000 0.435 325 V N 1.691 121.641 119.914 0.060 0.000 2.287 325 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 325 V C 2.858 178.968 176.094 0.027 0.000 1.053 325 V CA 1.854 64.179 62.300 0.041 0.000 1.027 325 V CB -1.193 30.649 31.823 0.031 0.000 0.646 325 V HN 0.551 nan 8.190 nan 0.000 0.447 326 A N -0.335 122.498 122.820 0.022 0.000 1.908 326 A HA -0.313 4.004 4.320 -0.004 0.000 0.218 326 A C 2.181 179.773 177.584 0.014 0.000 1.181 326 A CA 2.306 54.352 52.037 0.014 0.000 0.627 326 A CB -0.908 18.098 19.000 0.009 0.000 0.818 326 A HN 0.677 nan 8.150 nan 0.000 0.445 327 N N -0.380 118.330 118.700 0.016 0.000 2.084 327 N HA -0.115 4.622 4.740 -0.004 0.000 0.190 327 N C 1.786 177.307 175.510 0.018 0.000 1.030 327 N CA 1.369 54.428 53.050 0.015 0.000 0.849 327 N CB -0.158 38.338 38.487 0.015 0.000 1.012 327 N HN 0.498 nan 8.380 nan 0.000 0.423 328 L N 0.792 122.030 121.223 0.025 0.000 2.056 328 L HA -0.153 4.185 4.340 -0.004 0.000 0.207 328 L C 2.755 179.637 176.870 0.020 0.000 1.078 328 L CA 1.007 55.862 54.840 0.026 0.000 0.749 328 L CB -0.556 41.524 42.059 0.035 0.000 0.901 328 L HN 0.315 nan 8.230 nan 0.000 0.433 329 Q N -0.375 119.436 119.800 0.018 0.000 2.061 329 Q HA -0.264 4.074 4.340 -0.004 0.000 0.204 329 Q C 2.459 178.466 176.000 0.011 0.000 0.984 329 Q CA 2.287 58.098 55.803 0.014 0.000 0.846 329 Q CB -0.091 28.654 28.738 0.011 0.000 0.902 329 Q HN 0.399 nan 8.270 nan 0.000 0.421 330 S N -0.484 115.222 115.700 0.010 0.000 2.359 330 S HA -0.194 4.274 4.470 -0.004 0.000 0.224 330 S C 1.959 176.564 174.600 0.009 0.000 1.035 330 S CA 1.582 59.787 58.200 0.008 0.000 1.018 330 S CB -0.174 63.030 63.200 0.007 0.000 0.876 330 S HN 0.411 nan 8.310 nan 0.000 0.448 331 M N 0.564 120.171 119.600 0.011 0.000 2.086 331 M HA -0.089 4.389 4.480 -0.004 0.000 0.261 331 M C 2.387 178.694 176.300 0.012 0.000 1.067 331 M CA 1.960 57.267 55.300 0.012 0.000 1.116 331 M CB -0.874 31.735 32.600 0.014 0.000 1.348 331 M HN 0.352 nan 8.290 nan 0.000 0.407 332 T N -0.026 114.536 114.554 0.013 0.000 2.788 332 T HA -0.143 4.204 4.350 -0.004 0.000 0.268 332 T C 1.629 176.334 174.700 0.009 0.000 1.044 332 T CA 1.268 63.375 62.100 0.012 0.000 1.139 332 T CB -0.302 68.574 68.868 0.014 0.000 0.867 332 T HN 0.446 nan 8.240 nan 0.000 0.454 333 E N 0.986 121.191 120.200 0.008 0.000 2.077 333 E HA -0.133 4.214 4.350 -0.004 0.000 0.193 333 E C 2.286 178.889 176.600 0.005 0.000 0.989 333 E CA 0.915 57.318 56.400 0.005 0.000 0.800 333 E CB -0.158 29.545 29.700 0.004 0.000 0.746 333 E HN 0.386 nan 8.360 nan 0.000 0.452 334 N N 0.981 119.685 118.700 0.006 0.000 2.043 334 N HA -0.153 4.585 4.740 -0.004 0.000 0.193 334 N C 2.016 177.530 175.510 0.006 0.000 1.037 334 N CA 0.917 53.971 53.050 0.006 0.000 0.851 334 N CB -0.485 38.006 38.487 0.006 0.000 1.027 334 N HN 0.113 nan 8.380 nan 0.000 0.422 335 L N 0.779 122.007 121.223 0.008 0.000 2.017 335 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 335 L C 2.408 179.283 176.870 0.008 0.000 1.073 335 L CA 1.449 56.295 54.840 0.009 0.000 0.745 335 L CB -0.580 41.486 42.059 0.011 0.000 0.894 335 L HN 0.263 nan 8.230 nan 0.000 0.432 336 S N -1.723 113.981 115.700 0.007 0.000 2.383 336 S HA -0.143 4.325 4.470 -0.004 0.000 0.227 336 S C 2.080 176.681 174.600 0.002 0.000 1.026 336 S CA 1.228 59.430 58.200 0.005 0.000 0.981 336 S CB -0.418 62.784 63.200 0.003 0.000 0.818 336 S HN 0.298 nan 8.310 nan 0.000 0.472 337 S N 2.418 118.119 115.700 0.002 0.000 2.368 337 S HA 0.067 4.535 4.470 -0.004 0.000 0.225 337 S C 2.344 176.946 174.600 0.002 0.000 1.030 337 S CA 1.065 59.265 58.200 0.000 0.000 0.999 337 S CB -0.807 62.394 63.200 0.000 0.000 0.844 337 S HN 0.772 nan 8.310 nan 0.000 0.459 338 A N 1.881 124.704 122.820 0.005 0.000 1.902 338 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 338 A C 2.055 179.646 177.584 0.010 0.000 1.181 338 A CA 1.791 53.832 52.037 0.008 0.000 0.623 338 A CB -0.597 18.409 19.000 0.009 0.000 0.818 338 A HN 0.472 nan 8.150 nan 0.000 0.443 339 R N -0.408 120.099 120.500 0.011 0.000 2.083 339 R HA -0.110 4.227 4.340 -0.004 0.000 0.237 339 R C 2.214 178.522 176.300 0.013 0.000 1.137 339 R CA 1.917 58.025 56.100 0.014 0.000 0.951 339 R CB -0.897 29.411 30.300 0.014 0.000 0.851 339 R HN 0.407 nan 8.270 nan 0.000 0.434 340 G N 0.797 109.599 108.800 0.003 0.000 2.440 340 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.218 340 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.218 340 G C 1.330 176.229 174.900 -0.001 0.000 1.154 340 G CA 0.622 45.718 45.100 -0.007 0.000 0.767 340 G HN 0.238 nan 8.290 nan 0.000 0.552 341 R N 0.086 120.589 120.500 0.005 0.000 2.075 341 R HA 0.001 4.339 4.340 -0.004 0.000 0.232 341 R C 2.688 179.003 176.300 0.024 0.000 1.126 341 R CA 0.926 57.033 56.100 0.011 0.000 0.963 341 R CB -1.143 29.163 30.300 0.010 0.000 0.858 341 R HN 0.372 nan 8.270 nan 0.000 0.435 342 V N 1.293 121.224 119.914 0.027 0.000 2.295 342 V HA -0.243 3.875 4.120 -0.004 0.000 0.246 342 V C 2.719 178.851 176.094 0.064 0.000 1.049 342 V CA 2.426 64.749 62.300 0.039 0.000 1.024 342 V CB -0.981 30.862 31.823 0.034 0.000 0.648 342 V HN 0.511 nan 8.190 nan 0.000 0.447 343 T N -2.545 112.050 114.554 0.069 0.000 2.821 343 T HA -0.199 4.149 4.350 -0.004 0.000 0.267 343 T C 1.596 176.395 174.700 0.164 0.000 1.046 343 T CA 1.454 63.632 62.100 0.130 0.000 1.139 343 T CB -0.475 68.455 68.868 0.104 0.000 0.871 343 T HN 0.366 nan 8.240 nan 0.000 0.454 344 D N 2.244 122.680 120.400 0.059 0.000 2.116 344 D HA -0.051 4.586 4.640 -0.004 0.000 0.193 344 D C 2.475 178.839 176.300 0.107 0.000 0.998 344 D CA 1.757 55.785 54.000 0.047 0.000 0.836 344 D CB -0.771 40.032 40.800 0.005 0.000 0.951 344 D HN 0.578 nan 8.370 nan 0.000 0.449 345 A N 0.889 123.758 122.820 0.082 0.000 1.933 345 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 345 A C 1.819 179.457 177.584 0.090 0.000 1.175 345 A CA 1.702 53.783 52.037 0.072 0.000 0.628 345 A CB -0.350 18.678 19.000 0.047 0.000 0.814 345 A HN 0.071 nan 8.150 nan 0.000 0.444 346 D N -0.781 119.689 120.400 0.117 0.000 2.097 346 D HA -0.122 4.516 4.640 -0.004 0.000 0.195 346 D C 1.645 177.997 176.300 0.086 0.000 0.989 346 D CA 1.120 55.175 54.000 0.092 0.000 0.827 346 D CB -0.458 40.400 40.800 0.097 0.000 0.966 346 D HN 0.519 nan 8.370 nan 0.000 0.456 347 F N 1.509 121.461 119.950 0.002 0.000 2.134 347 F HA -0.165 4.360 4.527 -0.004 0.000 0.299 347 F C 2.544 178.345 175.800 0.002 0.000 1.097 347 F CA 1.131 59.132 58.000 0.002 0.000 1.264 347 F CB -0.221 38.780 39.000 0.002 0.000 1.001 347 F HN -0.084 nan 8.300 nan 0.000 0.479 348 A N -0.117 122.814 122.820 0.185 0.000 1.908 348 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 348 A C 2.282 179.898 177.584 0.053 0.000 1.181 348 A CA 2.206 54.302 52.037 0.099 0.000 0.627 348 A CB -1.133 17.911 19.000 0.075 0.000 0.818 348 A HN 0.425 nan 8.150 nan 0.000 0.445 349 S N -0.166 115.558 115.700 0.039 0.000 2.371 349 S HA -0.140 4.328 4.470 -0.004 0.000 0.224 349 S C 1.723 176.316 174.600 -0.011 0.000 1.029 349 S CA 1.172 59.379 58.200 0.012 0.000 0.978 349 S CB -0.447 62.758 63.200 0.008 0.000 0.833 349 S HN 0.672 nan 8.310 nan 0.000 0.466 350 E N 1.298 121.475 120.200 -0.038 0.000 2.058 350 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 350 E C 2.513 179.084 176.600 -0.048 0.000 0.997 350 E CA 1.795 58.149 56.400 -0.075 0.000 0.801 350 E CB -0.474 29.123 29.700 -0.172 0.000 0.746 350 E HN 0.858 nan 8.360 nan 0.000 0.450 351 T N -0.509 114.032 114.554 -0.023 0.000 2.746 351 T HA -0.091 4.256 4.350 -0.004 0.000 0.267 351 T C 2.108 176.811 174.700 0.005 0.000 1.039 351 T CA 1.148 63.249 62.100 0.003 0.000 1.142 351 T CB -0.311 68.581 68.868 0.040 0.000 0.866 351 T HN 0.161 nan 8.240 nan 0.000 0.444 352 A N 2.478 125.303 122.820 0.008 0.000 1.930 352 A HA -0.084 4.233 4.320 -0.004 0.000 0.217 352 A C 2.425 180.009 177.584 -0.000 0.000 1.175 352 A CA 1.517 53.558 52.037 0.007 0.000 0.627 352 A CB -0.724 18.282 19.000 0.011 0.000 0.815 352 A HN 0.492 nan 8.150 nan 0.000 0.443 353 N N 0.160 118.856 118.700 -0.007 0.000 2.135 353 N HA -0.049 4.689 4.740 -0.004 0.000 0.186 353 N C 1.693 177.196 175.510 -0.011 0.000 1.027 353 N CA 1.248 54.292 53.050 -0.010 0.000 0.849 353 N CB -0.509 37.969 38.487 -0.015 0.000 1.002 353 N HN 0.479 nan 8.380 nan 0.000 0.425 354 L N 0.303 121.516 121.223 -0.016 0.000 2.042 354 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 354 L C 2.536 179.402 176.870 -0.007 0.000 1.076 354 L CA 1.120 55.952 54.840 -0.014 0.000 0.749 354 L CB -0.549 41.498 42.059 -0.020 0.000 0.893 354 L HN 0.164 nan 8.230 nan 0.000 0.432 355 S N -0.201 115.497 115.700 -0.003 0.000 2.356 355 S HA -0.242 4.225 4.470 -0.004 0.000 0.223 355 S C 2.262 176.863 174.600 0.000 0.000 1.032 355 S CA 1.343 59.543 58.200 0.001 0.000 1.005 355 S CB -0.237 62.965 63.200 0.004 0.000 0.867 355 S HN 0.323 nan 8.310 nan 0.000 0.449 356 R N 0.739 121.239 120.500 -0.000 0.000 2.083 356 R HA -0.091 4.246 4.340 -0.004 0.000 0.237 356 R C 2.357 178.657 176.300 -0.001 0.000 1.137 356 R CA 1.615 57.715 56.100 -0.001 0.000 0.951 356 R CB -0.938 29.361 30.300 -0.001 0.000 0.851 356 R HN 0.486 nan 8.270 nan 0.000 0.434 357 A N 0.635 123.454 122.820 -0.002 0.000 1.940 357 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 357 A C 2.098 179.682 177.584 0.001 0.000 1.176 357 A CA 1.589 53.625 52.037 -0.002 0.000 0.631 357 A CB -0.440 18.558 19.000 -0.004 0.000 0.814 357 A HN 0.510 nan 8.150 nan 0.000 0.446 358 Q N -0.708 119.092 119.800 0.001 0.000 2.083 358 Q HA 0.017 4.354 4.340 -0.004 0.000 0.198 358 Q C 1.959 177.963 176.000 0.006 0.000 0.969 358 Q CA 1.365 57.169 55.803 0.003 0.000 0.838 358 Q CB -0.206 28.533 28.738 0.003 0.000 0.900 358 Q HN 0.740 nan 8.270 nan 0.000 0.436 359 I N 0.295 120.867 120.570 0.004 0.000 2.226 359 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 359 I C 2.253 178.373 176.117 0.004 0.000 1.100 359 I CA 0.778 62.081 61.300 0.004 0.000 1.374 359 I CB -0.204 37.797 38.000 0.001 0.000 1.057 359 I HN 0.284 nan 8.210 nan 0.000 0.413 360 L N 0.468 121.693 121.223 0.004 0.000 2.012 360 L HA -0.295 4.042 4.340 -0.004 0.000 0.210 360 L C 2.673 179.549 176.870 0.010 0.000 1.073 360 L CA 1.724 56.567 54.840 0.005 0.000 0.748 360 L CB -0.441 41.620 42.059 0.003 0.000 0.891 360 L HN 0.289 nan 8.230 nan 0.000 0.431 361 Q N -0.546 119.260 119.800 0.010 0.000 2.077 361 Q HA -0.321 4.017 4.340 -0.004 0.000 0.206 361 Q C 2.153 178.166 176.000 0.021 0.000 0.989 361 Q CA 2.512 58.322 55.803 0.013 0.000 0.853 361 Q CB -0.151 28.593 28.738 0.010 0.000 0.907 361 Q HN 0.693 nan 8.270 nan 0.000 0.418 362 Q N -0.058 119.755 119.800 0.023 0.000 2.002 362 Q HA -0.189 4.149 4.340 -0.004 0.000 0.204 362 Q C 2.188 178.218 176.000 0.050 0.000 0.988 362 Q CA 1.629 57.453 55.803 0.035 0.000 0.843 362 Q CB -0.386 28.368 28.738 0.027 0.000 0.908 362 Q HN 0.507 nan 8.270 nan 0.000 0.420 363 A N 1.022 123.859 122.820 0.028 0.000 1.927 363 A HA -0.213 4.104 4.320 -0.004 0.000 0.220 363 A C 2.099 179.713 177.584 0.051 0.000 1.185 363 A CA 1.529 53.580 52.037 0.023 0.000 0.639 363 A CB -0.824 18.176 19.000 0.001 0.000 0.820 363 A HN 0.330 nan 8.150 nan 0.000 0.451 364 L N -1.262 119.986 121.223 0.041 0.000 2.156 364 L HA -0.104 4.233 4.340 -0.004 0.000 0.208 364 L C 2.246 179.147 176.870 0.052 0.000 1.095 364 L CA 1.134 55.998 54.840 0.041 0.000 0.770 364 L CB -0.446 41.627 42.059 0.024 0.000 0.914 364 L HN 0.450 nan 8.230 nan 0.000 0.439 365 E N -1.410 118.823 120.200 0.055 0.000 2.511 365 E HA -0.100 4.248 4.350 -0.004 0.000 0.196 365 E C 0.345 176.978 176.600 0.055 0.000 1.066 365 E CA -0.012 56.414 56.400 0.043 0.000 0.871 365 E CB 0.092 29.811 29.700 0.032 0.000 0.863 365 E HN 0.439 nan 8.360 nan 0.000 0.520 366 H N 0.000 119.070 119.070 -0.000 0.000 2.539 366 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 366 H CA 0.000 56.048 56.048 0.000 0.000 1.023 366 H CB 0.000 29.762 29.762 0.000 0.000 1.292 366 H HN 0.000 nan 8.280 nan 0.000 0.496