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 1r0d_1_G DATA FIRST_RESID 773 DATA SEQUENCE DVRQEELGAV VDKEXAATSA AIEDAVRRIE DXXNQARHAS SGVKLEVNER DATA SEQUENCE ILNSCTDLXK AIRLLVTTST SLQKEIVESG RGAATQQEFY AKNSRWTEGL DATA SEQUENCE ISASKAVGWG ATQLVEAADK VVLHTGKYEE LIVCSHEIAA STAQLVAASK DATA SEQUENCE VKANKHSPHL SRLQECSRTV NERAANVVAS TKSGQEQIED 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 773 D HA 0.000 nan 4.640 nan 0.000 0.175 773 D C 0.000 176.296 176.300 -0.006 0.000 2.045 773 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 773 D CB 0.000 40.801 40.800 0.001 0.000 0.688 774 V N 3.565 123.471 119.914 -0.014 0.000 2.607 774 V HA 0.486 4.607 4.120 0.002 0.000 0.289 774 V C -0.027 176.061 176.094 -0.009 0.000 1.053 774 V CA -0.371 61.919 62.300 -0.016 0.000 0.996 774 V CB 0.989 32.793 31.823 -0.032 0.000 0.995 774 V HN 0.452 nan 8.190 nan 0.000 0.476 775 R N 5.171 125.668 120.500 -0.005 0.000 2.480 775 R HA 0.021 4.362 4.340 0.002 0.000 0.303 775 R C 1.288 177.592 176.300 0.006 0.000 0.985 775 R CA 0.447 56.548 56.100 0.002 0.000 1.051 775 R CB 0.190 30.492 30.300 0.003 0.000 0.935 775 R HN 0.833 nan 8.270 nan 0.000 0.410 776 Q N 2.011 121.819 119.800 0.013 0.000 2.173 776 Q HA -0.235 4.106 4.340 0.002 0.000 0.208 776 Q C 0.927 176.948 176.000 0.036 0.000 0.989 776 Q CA 1.863 57.681 55.803 0.025 0.000 0.872 776 Q CB 0.101 28.854 28.738 0.025 0.000 0.909 776 Q HN 0.510 nan 8.270 nan 0.000 0.420 777 E N 0.326 120.543 120.200 0.029 0.000 2.401 777 E HA -0.148 4.203 4.350 0.002 0.000 0.199 777 E C 0.676 177.297 176.600 0.036 0.000 1.023 777 E CA 0.865 57.286 56.400 0.035 0.000 0.859 777 E CB 0.173 29.888 29.700 0.026 0.000 0.780 777 E HN 0.281 nan 8.360 nan 0.000 0.523 778 E N -1.104 119.109 120.200 0.022 0.000 2.601 778 E HA 0.222 4.573 4.350 0.002 0.000 0.219 778 E C 1.110 177.702 176.600 -0.013 0.000 0.964 778 E CA -0.124 56.282 56.400 0.009 0.000 1.050 778 E CB 0.236 29.936 29.700 -0.000 0.000 1.068 778 E HN 0.098 nan 8.360 nan 0.000 0.496 779 L N 0.102 121.320 121.223 -0.008 0.000 2.081 779 L HA -0.189 4.152 4.340 0.002 0.000 0.212 779 L C 2.198 178.979 176.870 -0.148 0.000 1.080 779 L CA 1.645 56.450 54.840 -0.058 0.000 0.754 779 L CB -0.432 41.620 42.059 -0.012 0.000 0.893 779 L HN 0.359 nan 8.230 nan 0.000 0.433 780 G N -0.814 107.949 108.800 -0.063 0.000 2.418 780 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 780 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 780 G C 1.728 176.548 174.900 -0.133 0.000 1.158 780 G CA 0.768 45.798 45.100 -0.116 0.000 0.771 780 G HN 0.493 nan 8.290 nan 0.000 0.545 781 A N -0.058 122.728 122.820 -0.058 0.000 1.930 781 A HA 0.159 4.480 4.320 0.002 0.000 0.217 781 A C 2.588 180.120 177.584 -0.086 0.000 1.175 781 A CA 1.680 53.687 52.037 -0.050 0.000 0.627 781 A CB -0.472 18.515 19.000 -0.021 0.000 0.815 781 A HN 0.242 nan 8.150 nan 0.000 0.443 782 V N -0.866 118.984 119.914 -0.106 0.000 2.307 782 V HA -0.188 3.933 4.120 0.002 0.000 0.245 782 V C 2.489 178.483 176.094 -0.167 0.000 1.045 782 V CA 1.819 64.049 62.300 -0.117 0.000 1.024 782 V CB -0.594 31.167 31.823 -0.103 0.000 0.651 782 V HN 0.391 nan 8.190 nan 0.000 0.449 783 V N 0.178 119.939 119.914 -0.254 0.000 2.343 783 V HA -0.255 3.866 4.120 0.002 0.000 0.247 783 V C 2.267 178.216 176.094 -0.242 0.000 1.051 783 V CA 2.464 64.575 62.300 -0.315 0.000 1.036 783 V CB -0.477 31.015 31.823 -0.552 0.000 0.654 783 V HN 0.601 nan 8.190 nan 0.000 0.451 784 D N -0.247 120.028 120.400 -0.208 0.000 2.117 784 D HA -0.205 4.436 4.640 0.002 0.000 0.197 784 D C 2.125 178.372 176.300 -0.088 0.000 0.987 784 D CA 1.745 55.678 54.000 -0.112 0.000 0.829 784 D CB -0.135 40.630 40.800 -0.059 0.000 0.961 784 D HN 0.415 nan 8.370 nan 0.000 0.460 785 K N 0.849 121.196 120.400 -0.089 0.000 2.057 785 K HA -0.101 4.220 4.320 0.002 0.000 0.207 785 K C 0.980 177.529 176.600 -0.086 0.000 1.049 785 K CA 0.860 57.104 56.287 -0.072 0.000 0.931 785 K CB 0.115 32.576 32.500 -0.065 0.000 0.714 785 K HN -0.071 nan 8.250 nan 0.000 0.440 789 A N 0.001 122.788 122.820 -0.055 0.000 1.930 789 A HA 0.046 4.367 4.320 0.002 0.000 0.217 789 A C 2.087 179.639 177.584 -0.053 0.000 1.175 789 A CA 2.708 54.714 52.037 -0.051 0.000 0.627 789 A CB -0.997 17.964 19.000 -0.065 0.000 0.815 789 A HN 0.490 nan 8.150 nan 0.000 0.443 790 T N -0.395 114.116 114.554 -0.072 0.000 2.777 790 T HA -0.075 4.276 4.350 0.002 0.000 0.266 790 T C 2.265 176.941 174.700 -0.040 0.000 1.040 790 T CA 1.633 63.692 62.100 -0.068 0.000 1.141 790 T CB -0.228 68.586 68.868 -0.090 0.000 0.868 790 T HN 0.449 nan 8.240 nan 0.000 0.444 791 S N 1.032 116.710 115.700 -0.036 0.000 2.383 791 S HA 0.022 4.493 4.470 0.002 0.000 0.227 791 S C 2.487 177.078 174.600 -0.014 0.000 1.026 791 S CA 0.881 59.068 58.200 -0.022 0.000 0.981 791 S CB -0.383 62.805 63.200 -0.020 0.000 0.818 791 S HN 0.564 nan 8.310 nan 0.000 0.472 792 A N 1.380 124.190 122.820 -0.015 0.000 1.930 792 A HA 0.179 4.500 4.320 0.002 0.000 0.217 792 A C 2.318 179.901 177.584 -0.002 0.000 1.175 792 A CA 1.555 53.587 52.037 -0.008 0.000 0.627 792 A CB -0.960 18.035 19.000 -0.009 0.000 0.815 792 A HN 0.502 nan 8.150 nan 0.000 0.443 793 A N -0.135 122.683 122.820 -0.003 0.000 1.933 793 A HA -0.052 4.269 4.320 0.002 0.000 0.218 793 A C 2.086 179.676 177.584 0.010 0.000 1.175 793 A CA 1.466 53.509 52.037 0.009 0.000 0.628 793 A CB -0.554 18.453 19.000 0.012 0.000 0.814 793 A HN 0.492 nan 8.150 nan 0.000 0.444 794 I N -0.557 120.014 120.570 0.003 0.000 2.252 794 I HA -0.175 3.996 4.170 0.002 0.000 0.245 794 I C 2.394 178.515 176.117 0.005 0.000 1.102 794 I CA 1.029 62.331 61.300 0.004 0.000 1.385 794 I CB -0.225 37.774 38.000 -0.001 0.000 1.064 794 I HN 0.232 nan 8.210 nan 0.000 0.414 795 E N 0.479 120.681 120.200 0.003 0.000 2.072 795 E HA -0.264 4.087 4.350 0.002 0.000 0.191 795 E C 1.660 178.265 176.600 0.007 0.000 0.985 795 E CA 1.401 57.803 56.400 0.004 0.000 0.801 795 E CB -0.421 29.280 29.700 0.002 0.000 0.750 795 E HN 0.466 nan 8.360 nan 0.000 0.452 796 D N 0.262 120.668 120.400 0.009 0.000 2.144 796 D HA -0.100 4.541 4.640 0.002 0.000 0.199 796 D C 1.810 178.119 176.300 0.015 0.000 0.984 796 D CA 1.520 55.527 54.000 0.013 0.000 0.834 796 D CB 0.018 40.827 40.800 0.016 0.000 0.955 796 D HN 0.125 nan 8.370 nan 0.000 0.465 797 A N -0.229 122.601 122.820 0.016 0.000 1.902 797 A HA -0.099 4.222 4.320 0.002 0.000 0.217 797 A C 2.493 180.085 177.584 0.014 0.000 1.181 797 A CA 1.454 53.501 52.037 0.017 0.000 0.623 797 A CB -0.854 18.157 19.000 0.019 0.000 0.818 797 A HN 0.211 nan 8.150 nan 0.000 0.443 798 V N 0.183 120.103 119.914 0.010 0.000 2.287 798 V HA -0.298 3.823 4.120 0.002 0.000 0.248 798 V C 2.691 178.790 176.094 0.008 0.000 1.053 798 V CA 2.339 64.644 62.300 0.008 0.000 1.027 798 V CB -0.810 31.016 31.823 0.006 0.000 0.646 798 V HN 0.537 nan 8.190 nan 0.000 0.447 799 R N -0.260 120.246 120.500 0.009 0.000 2.073 799 R HA -0.142 4.199 4.340 0.002 0.000 0.234 799 R C 2.514 178.821 176.300 0.012 0.000 1.134 799 R CA 1.639 57.745 56.100 0.010 0.000 0.952 799 R CB -0.407 29.899 30.300 0.011 0.000 0.850 799 R HN 0.480 nan 8.270 nan 0.000 0.433 800 R N 0.340 120.848 120.500 0.014 0.000 2.096 800 R HA -0.057 4.284 4.340 0.002 0.000 0.235 800 R C 2.289 178.597 176.300 0.015 0.000 1.127 800 R CA 1.193 57.303 56.100 0.017 0.000 0.968 800 R CB -0.286 30.027 30.300 0.020 0.000 0.861 800 R HN 0.257 nan 8.270 nan 0.000 0.440 801 I N 0.678 121.256 120.570 0.013 0.000 2.353 801 I HA -0.194 3.977 4.170 0.002 0.000 0.248 801 I C 1.938 178.058 176.117 0.005 0.000 1.119 801 I CA 1.259 62.565 61.300 0.010 0.000 1.417 801 I CB -0.159 37.847 38.000 0.010 0.000 1.078 801 I HN 0.185 nan 8.210 nan 0.000 0.421 802 E N 0.428 120.630 120.200 0.005 0.000 2.106 802 E HA -0.170 4.181 4.350 0.002 0.000 0.192 802 E C 0.818 177.418 176.600 0.000 0.000 0.984 802 E CA 0.598 56.999 56.400 0.001 0.000 0.806 802 E CB -0.051 29.651 29.700 0.003 0.000 0.750 802 E HN 0.392 nan 8.360 nan 0.000 0.458 807 Q N 0.446 120.196 119.800 -0.083 0.000 2.170 807 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 807 Q C 1.846 177.792 176.000 -0.090 0.000 0.976 807 Q CA 1.792 57.584 55.803 -0.019 0.000 0.858 807 Q CB -0.075 28.675 28.738 0.019 0.000 0.907 807 Q HN 0.515 nan 8.270 nan 0.000 0.433 808 A N 1.276 124.030 122.820 -0.110 0.000 1.933 808 A HA -0.174 4.147 4.320 0.002 0.000 0.218 808 A C 1.882 179.391 177.584 -0.125 0.000 1.175 808 A CA 1.090 53.071 52.037 -0.092 0.000 0.628 808 A CB -0.328 18.633 19.000 -0.065 0.000 0.814 808 A HN 0.218 nan 8.150 nan 0.000 0.444 809 R N -1.214 119.147 120.500 -0.231 0.000 2.293 809 R HA -0.109 4.232 4.340 0.002 0.000 0.219 809 R C 1.194 177.360 176.300 -0.223 0.000 1.091 809 R CA 1.458 57.408 56.100 -0.250 0.000 1.004 809 R CB -0.360 29.745 30.300 -0.324 0.000 0.865 809 R HN 0.800 nan 8.270 nan 0.000 0.469 810 H N -1.688 117.372 119.070 -0.016 0.000 2.648 810 H HA 0.263 4.820 4.556 0.002 0.000 0.265 810 H C 1.363 176.677 175.328 -0.023 0.000 0.961 810 H CA 0.330 56.368 56.048 -0.017 0.000 1.185 810 H CB 0.794 30.546 29.762 -0.016 0.000 1.449 810 H HN 0.175 nan 8.280 nan 0.000 0.523 811 A N 0.367 123.217 122.820 0.050 0.000 2.382 811 A HA 0.286 4.607 4.320 0.002 0.000 0.228 811 A C 0.688 178.269 177.584 -0.006 0.000 1.217 811 A CA 0.349 52.393 52.037 0.011 0.000 0.923 811 A CB 0.431 19.414 19.000 -0.028 0.000 0.979 811 A HN 0.283 nan 8.150 nan 0.000 0.515 812 S N -1.331 114.363 115.700 -0.009 0.000 2.656 812 S HA 0.798 5.269 4.470 0.002 0.000 0.273 812 S C -0.491 174.105 174.600 -0.007 0.000 1.168 812 S CA 0.276 58.471 58.200 -0.008 0.000 0.817 812 S CB 1.354 64.547 63.200 -0.012 0.000 1.146 812 S HN 1.279 nan 8.310 nan 0.000 0.475 813 S N -0.729 114.969 115.700 -0.003 0.000 2.727 813 S HA 0.907 5.378 4.470 0.002 0.000 0.278 813 S C 0.664 175.264 174.600 0.000 0.000 1.186 813 S CA -0.117 58.081 58.200 -0.003 0.000 0.836 813 S CB 0.239 63.441 63.200 0.002 0.000 1.186 813 S HN 2.705 nan 8.310 nan 0.000 0.499 814 G N 0.302 109.102 108.800 -0.001 0.000 2.564 814 G HA2 -0.236 3.725 3.960 0.002 0.000 0.273 814 G HA3 -0.236 3.725 3.960 0.002 0.000 0.273 814 G C 0.780 175.680 174.900 0.000 0.000 1.242 814 G CA 0.391 45.491 45.100 0.000 0.000 0.951 814 G HN 1.607 nan 8.290 nan 0.000 0.564 815 V N 1.454 121.369 119.914 0.001 0.000 2.332 815 V HA -0.203 3.918 4.120 0.002 0.000 0.248 815 V C 2.914 179.012 176.094 0.006 0.000 1.055 815 V CA 3.166 65.466 62.300 0.000 0.000 1.038 815 V CB -0.721 31.102 31.823 -0.001 0.000 0.651 815 V HN 0.813 nan 8.190 nan 0.000 0.450 816 K N -0.159 120.251 120.400 0.017 0.000 2.032 816 K HA -0.251 4.070 4.320 0.002 0.000 0.209 816 K C 2.177 178.794 176.600 0.028 0.000 1.048 816 K CA 2.079 58.386 56.287 0.034 0.000 0.927 816 K CB -0.299 32.222 32.500 0.036 0.000 0.712 816 K HN 0.350 nan 8.250 nan 0.000 0.441 817 L N 1.781 123.010 121.223 0.010 0.000 2.017 817 L HA -0.159 4.182 4.340 0.002 0.000 0.208 817 L C 2.301 179.169 176.870 -0.003 0.000 1.073 817 L CA 2.259 57.097 54.840 -0.003 0.000 0.745 817 L CB -0.784 41.266 42.059 -0.015 0.000 0.894 817 L HN 0.341 nan 8.230 nan 0.000 0.432 818 E N -0.277 119.920 120.200 -0.005 0.000 2.049 818 E HA -0.218 4.133 4.350 0.002 0.000 0.198 818 E C 2.056 178.651 176.600 -0.009 0.000 1.007 818 E CA 2.702 59.097 56.400 -0.009 0.000 0.809 818 E CB -0.638 29.056 29.700 -0.010 0.000 0.749 818 E HN 0.463 nan 8.360 nan 0.000 0.450 819 V N -0.688 119.222 119.914 -0.008 0.000 2.453 819 V HA -0.125 3.996 4.120 0.002 0.000 0.247 819 V C 1.815 177.910 176.094 0.002 0.000 1.048 819 V CA 1.941 64.230 62.300 -0.019 0.000 1.049 819 V CB -0.806 30.990 31.823 -0.046 0.000 0.672 819 V HN 0.136 nan 8.190 nan 0.000 0.457 820 N N 0.583 119.304 118.700 0.035 0.000 2.309 820 N HA -0.098 4.643 4.740 0.002 0.000 0.182 820 N C 1.859 177.386 175.510 0.027 0.000 1.018 820 N CA 1.463 54.551 53.050 0.063 0.000 0.876 820 N CB -0.296 38.234 38.487 0.073 0.000 0.972 820 N HN 0.595 nan 8.380 nan 0.000 0.434 821 E N 0.627 120.830 120.200 0.006 0.000 2.072 821 E HA -0.096 4.255 4.350 0.002 0.000 0.190 821 E C 1.926 178.523 176.600 -0.004 0.000 0.982 821 E CA 0.351 56.747 56.400 -0.005 0.000 0.803 821 E CB -0.086 29.605 29.700 -0.015 0.000 0.755 821 E HN 0.356 nan 8.360 nan 0.000 0.453 822 R N 0.815 121.311 120.500 -0.007 0.000 2.096 822 R HA -0.083 4.258 4.340 0.002 0.000 0.235 822 R C 2.365 178.660 176.300 -0.008 0.000 1.127 822 R CA 0.875 56.968 56.100 -0.011 0.000 0.968 822 R CB -0.213 30.076 30.300 -0.019 0.000 0.861 822 R HN 0.131 nan 8.270 nan 0.000 0.440 823 I N 0.838 121.408 120.570 0.001 0.000 2.202 823 I HA -0.300 3.871 4.170 0.002 0.000 0.242 823 I C 2.250 178.378 176.117 0.017 0.000 1.091 823 I CA 1.103 62.410 61.300 0.012 0.000 1.368 823 I CB -0.184 37.846 38.000 0.049 0.000 1.058 823 I HN 0.196 nan 8.210 nan 0.000 0.410 824 L N 0.306 121.540 121.223 0.019 0.000 2.079 824 L HA -0.248 4.093 4.340 0.002 0.000 0.210 824 L C 2.239 179.112 176.870 0.005 0.000 1.081 824 L CA 1.455 56.303 54.840 0.013 0.000 0.752 824 L CB -0.736 41.328 42.059 0.008 0.000 0.896 824 L HN 0.314 nan 8.230 nan 0.000 0.433 825 N N -0.686 118.014 118.700 -0.000 0.000 2.142 825 N HA -0.193 4.548 4.740 0.002 0.000 0.186 825 N C 2.081 177.589 175.510 -0.003 0.000 1.023 825 N CA 1.414 54.462 53.050 -0.003 0.000 0.852 825 N CB -0.035 38.449 38.487 -0.006 0.000 0.998 825 N HN 0.112 nan 8.380 nan 0.000 0.424 826 S N -1.010 114.687 115.700 -0.004 0.000 2.368 826 S HA -0.109 4.362 4.470 0.002 0.000 0.225 826 S C 2.123 176.720 174.600 -0.005 0.000 1.030 826 S CA 1.211 59.407 58.200 -0.007 0.000 0.999 826 S CB -0.728 62.466 63.200 -0.011 0.000 0.844 826 S HN 0.550 nan 8.310 nan 0.000 0.459 827 C N 1.123 120.423 119.300 -0.000 0.000 2.422 827 C HA -0.007 4.454 4.460 0.002 0.000 0.279 827 C C 2.819 177.810 174.990 0.002 0.000 1.305 827 C CA 1.305 60.324 59.018 0.002 0.000 1.757 827 C CB -1.764 25.981 27.740 0.009 0.000 1.962 827 C HN 0.662 nan 8.230 nan 0.000 0.499 828 T N 0.806 115.361 114.554 0.002 0.000 2.737 828 T HA -0.133 4.218 4.350 0.002 0.000 0.265 828 T C 1.289 175.989 174.700 -0.000 0.000 1.038 828 T CA 1.653 63.754 62.100 0.001 0.000 1.144 828 T CB -0.387 68.481 68.868 0.000 0.000 0.866 828 T HN 0.485 nan 8.240 nan 0.000 0.434 829 D N 0.882 121.281 120.400 -0.002 0.000 2.149 829 D HA -0.003 4.638 4.640 0.002 0.000 0.198 829 D C 1.099 177.398 176.300 -0.002 0.000 0.990 829 D CA 0.342 54.340 54.000 -0.003 0.000 0.839 829 D CB -0.640 40.157 40.800 -0.004 0.000 0.948 829 D HN 0.241 nan 8.370 nan 0.000 0.460 833 A N 1.572 124.392 122.820 -0.000 0.000 1.930 833 A HA -0.016 4.305 4.320 0.002 0.000 0.217 833 A C 1.954 179.538 177.584 0.001 0.000 1.175 833 A CA 1.203 53.239 52.037 -0.000 0.000 0.627 833 A CB -0.494 18.507 19.000 0.001 0.000 0.815 833 A HN 0.217 nan 8.150 nan 0.000 0.443 834 I N -1.109 119.462 120.570 0.002 0.000 2.353 834 I HA -0.198 3.973 4.170 0.002 0.000 0.248 834 I C 2.642 178.758 176.117 -0.000 0.000 1.119 834 I CA 1.388 62.690 61.300 0.002 0.000 1.417 834 I CB -0.298 37.705 38.000 0.004 0.000 1.078 834 I HN 0.399 nan 8.210 nan 0.000 0.421 835 R N 1.155 121.655 120.500 -0.001 0.000 2.083 835 R HA -0.231 4.110 4.340 0.002 0.000 0.237 835 R C 2.331 178.630 176.300 -0.003 0.000 1.137 835 R CA 1.742 57.841 56.100 -0.002 0.000 0.951 835 R CB -0.338 29.961 30.300 -0.002 0.000 0.851 835 R HN 0.190 nan 8.270 nan 0.000 0.434 836 L N 1.036 122.258 121.223 -0.002 0.000 2.093 836 L HA -0.066 4.275 4.340 0.002 0.000 0.208 836 L C 2.149 179.019 176.870 -0.001 0.000 1.085 836 L CA 1.399 56.238 54.840 -0.003 0.000 0.755 836 L CB -0.483 41.574 42.059 -0.005 0.000 0.904 836 L HN 0.378 nan 8.230 nan 0.000 0.435 837 L N -1.855 119.368 121.223 0.001 0.000 2.027 837 L HA -0.172 4.169 4.340 0.002 0.000 0.206 837 L C 2.282 179.155 176.870 0.004 0.000 1.074 837 L CA 1.261 56.103 54.840 0.004 0.000 0.745 837 L CB -0.208 41.855 42.059 0.006 0.000 0.898 837 L HN 0.049 nan 8.230 nan 0.000 0.433 838 V N -0.262 119.651 119.914 -0.002 0.000 2.343 838 V HA -0.289 3.832 4.120 0.002 0.000 0.247 838 V C 2.548 178.640 176.094 -0.002 0.000 1.051 838 V CA 2.317 64.613 62.300 -0.007 0.000 1.036 838 V CB -0.816 30.998 31.823 -0.015 0.000 0.654 838 V HN 0.539 nan 8.190 nan 0.000 0.451 839 T N -0.497 114.058 114.554 0.001 0.000 2.788 839 T HA -0.177 4.174 4.350 0.002 0.000 0.268 839 T C 1.927 176.636 174.700 0.014 0.000 1.044 839 T CA 2.059 64.162 62.100 0.005 0.000 1.139 839 T CB -0.315 68.555 68.868 0.002 0.000 0.867 839 T HN 0.556 nan 8.240 nan 0.000 0.454 840 T N 1.819 116.382 114.554 0.014 0.000 2.904 840 T HA -0.075 4.276 4.350 0.002 0.000 0.267 840 T C 2.427 177.152 174.700 0.042 0.000 1.059 840 T CA 1.350 63.464 62.100 0.024 0.000 1.137 840 T CB -0.293 68.585 68.868 0.015 0.000 0.879 840 T HN 0.588 nan 8.240 nan 0.000 0.467 841 S N 0.887 116.608 115.700 0.035 0.000 2.414 841 S HA -0.072 4.399 4.470 0.002 0.000 0.227 841 S C 2.128 176.760 174.600 0.053 0.000 1.022 841 S CA 1.002 59.230 58.200 0.048 0.000 0.958 841 S CB -0.842 62.374 63.200 0.026 0.000 0.797 841 S HN 0.347 nan 8.310 nan 0.000 0.493 842 T N 2.341 116.916 114.554 0.034 0.000 2.821 842 T HA 0.000 4.351 4.350 0.002 0.000 0.267 842 T C 2.066 176.805 174.700 0.065 0.000 1.046 842 T CA 1.577 63.700 62.100 0.038 0.000 1.139 842 T CB -0.522 68.358 68.868 0.019 0.000 0.871 842 T HN 0.506 nan 8.240 nan 0.000 0.454 843 S N 1.248 116.983 115.700 0.060 0.000 2.368 843 S HA -0.016 4.455 4.470 0.002 0.000 0.224 843 S C 1.907 176.561 174.600 0.089 0.000 1.029 843 S CA 0.600 58.840 58.200 0.066 0.000 0.988 843 S CB -0.433 62.801 63.200 0.057 0.000 0.838 843 S HN 0.283 nan 8.310 nan 0.000 0.462 844 L N 2.034 123.321 121.223 0.106 0.000 2.046 844 L HA -0.124 4.217 4.340 0.002 0.000 0.208 844 L C 2.145 179.125 176.870 0.183 0.000 1.077 844 L CA 1.784 56.705 54.840 0.134 0.000 0.747 844 L CB -0.946 41.197 42.059 0.141 0.000 0.896 844 L HN 0.268 nan 8.230 nan 0.000 0.432 845 Q N -0.677 119.256 119.800 0.222 0.000 2.061 845 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 845 Q C 2.261 178.424 176.000 0.270 0.000 0.984 845 Q CA 1.957 57.975 55.803 0.359 0.000 0.846 845 Q CB -0.157 28.723 28.738 0.236 0.000 0.902 845 Q HN 0.281 nan 8.270 nan 0.000 0.421 846 K N 0.752 121.243 120.400 0.151 0.000 2.063 846 K HA -0.219 4.102 4.320 0.002 0.000 0.208 846 K C 1.823 178.421 176.600 -0.003 0.000 1.048 846 K CA 1.589 57.918 56.287 0.069 0.000 0.928 846 K CB -0.167 32.366 32.500 0.054 0.000 0.713 846 K HN 0.125 nan 8.250 nan 0.000 0.442 847 E N 0.487 120.700 120.200 0.023 0.000 2.077 847 E HA -0.122 4.229 4.350 0.002 0.000 0.193 847 E C 1.718 178.271 176.600 -0.077 0.000 0.989 847 E CA 1.409 57.799 56.400 -0.017 0.000 0.800 847 E CB -0.232 29.483 29.700 0.024 0.000 0.746 847 E HN 0.335 nan 8.360 nan 0.000 0.452 848 I N -0.262 120.282 120.570 -0.043 0.000 2.226 848 I HA -0.232 3.939 4.170 0.002 0.000 0.245 848 I C 2.187 178.035 176.117 -0.447 0.000 1.100 848 I CA 0.773 61.983 61.300 -0.149 0.000 1.374 848 I CB -0.151 37.794 38.000 -0.093 0.000 1.057 848 I HN 0.060 nan 8.210 nan 0.000 0.413 849 V N 0.342 119.971 119.914 -0.474 0.000 2.358 849 V HA -0.199 3.922 4.120 0.002 0.000 0.246 849 V C 2.450 178.084 176.094 -0.766 0.000 1.047 849 V CA 1.621 63.327 62.300 -0.991 0.000 1.035 849 V CB -0.555 30.941 31.823 -0.545 0.000 0.658 849 V HN 0.375 nan 8.190 nan 0.000 0.452 850 E N -0.134 119.833 120.200 -0.388 0.000 2.107 850 E HA -0.124 4.227 4.350 0.002 0.000 0.191 850 E C 2.472 178.934 176.600 -0.231 0.000 0.982 850 E CA 1.420 57.668 56.400 -0.254 0.000 0.809 850 E CB -0.425 29.189 29.700 -0.143 0.000 0.756 850 E HN 0.531 nan 8.360 nan 0.000 0.459 851 S N -0.380 115.184 115.700 -0.227 0.000 2.428 851 S HA -0.040 4.431 4.470 0.002 0.000 0.230 851 S C 1.725 176.228 174.600 -0.162 0.000 1.014 851 S CA 1.343 59.444 58.200 -0.164 0.000 0.957 851 S CB -0.015 63.108 63.200 -0.128 0.000 0.784 851 S HN 0.300 nan 8.310 nan 0.000 0.499 852 G N 0.717 109.360 108.800 -0.261 0.000 3.192 852 G HA2 0.144 4.105 3.960 0.002 0.000 0.239 852 G HA3 0.144 4.105 3.960 0.002 0.000 0.239 852 G C 1.263 176.170 174.900 0.012 0.000 1.084 852 G CA -0.021 45.028 45.100 -0.085 0.000 0.784 852 G HN 0.613 nan 8.290 nan 0.000 0.540 853 R N 0.067 120.450 120.500 -0.196 0.000 2.153 853 R HA 0.335 4.676 4.340 0.002 0.000 0.218 853 R C 1.795 178.118 176.300 0.037 0.000 1.072 853 R CA 0.948 57.059 56.100 0.019 0.000 0.990 853 R CB -0.508 29.718 30.300 -0.124 0.000 0.889 853 R HN 0.303 nan 8.270 nan 0.000 0.452 854 G N 1.117 109.907 108.800 -0.016 0.000 2.629 854 G HA2 -0.470 3.491 3.960 0.002 0.000 0.313 854 G HA3 -0.470 3.491 3.960 0.002 0.000 0.313 854 G C 0.881 175.779 174.900 -0.002 0.000 1.217 854 G CA 0.911 46.008 45.100 -0.006 0.000 0.994 854 G HN 0.661 nan 8.290 nan 0.000 0.549 855 A N 0.701 123.527 122.820 0.010 0.000 2.278 855 A HA 0.743 5.064 4.320 0.002 0.000 0.212 855 A C 1.293 178.889 177.584 0.020 0.000 1.213 855 A CA 1.702 53.745 52.037 0.010 0.000 0.840 855 A CB -0.580 18.425 19.000 0.009 0.000 0.866 855 A HN 2.216 nan 8.150 nan 0.000 0.489 856 A N 0.228 123.069 122.820 0.035 0.000 2.293 856 A HA 0.594 4.915 4.320 0.002 0.000 0.302 856 A C 0.816 178.428 177.584 0.047 0.000 1.119 856 A CA 0.220 52.288 52.037 0.052 0.000 0.823 856 A CB 0.023 19.075 19.000 0.087 0.000 1.097 856 A HN 0.600 nan 8.150 nan 0.000 0.491 857 T N -0.411 114.176 114.554 0.054 0.000 2.788 857 T HA 0.205 4.556 4.350 0.002 0.000 0.287 857 T C 0.922 175.663 174.700 0.068 0.000 1.007 857 T CA 0.039 62.169 62.100 0.050 0.000 1.005 857 T CB 0.424 69.328 68.868 0.060 0.000 1.012 857 T HN 0.649 nan 8.240 nan 0.000 0.530 858 Q N -0.194 119.637 119.800 0.052 0.000 2.096 858 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 858 Q C 2.399 178.495 176.000 0.161 0.000 0.982 858 Q CA 1.809 57.627 55.803 0.024 0.000 0.850 858 Q CB -0.277 28.503 28.738 0.070 0.000 0.901 858 Q HN 0.806 nan 8.270 nan 0.000 0.422 859 Q N 1.426 121.364 119.800 0.230 0.000 2.061 859 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 859 Q C 1.533 177.669 176.000 0.227 0.000 0.984 859 Q CA 1.961 57.932 55.803 0.280 0.000 0.846 859 Q CB -0.031 28.809 28.738 0.169 0.000 0.902 859 Q HN 0.418 nan 8.270 nan 0.000 0.421 860 E N -0.804 119.488 120.200 0.152 0.000 2.110 860 E HA -0.176 4.175 4.350 0.002 0.000 0.193 860 E C 1.797 178.466 176.600 0.114 0.000 0.988 860 E CA 1.000 57.468 56.400 0.113 0.000 0.804 860 E CB -0.365 29.385 29.700 0.083 0.000 0.745 860 E HN 0.419 nan 8.360 nan 0.000 0.458 861 F N 0.678 120.621 119.950 -0.012 0.000 2.134 861 F HA -0.231 4.298 4.527 0.002 0.000 0.299 861 F C 1.858 177.667 175.800 0.014 0.000 1.097 861 F CA 1.343 59.306 58.000 -0.062 0.000 1.264 861 F CB -0.129 38.762 39.000 -0.182 0.000 1.001 861 F HN -0.073 nan 8.300 nan 0.000 0.479 862 Y N 0.312 120.777 120.300 0.275 0.000 2.114 862 Y HA -0.128 4.422 4.550 0.001 0.000 0.284 862 Y C 2.665 178.602 175.900 0.061 0.000 1.143 862 Y CA 1.236 59.463 58.100 0.212 0.000 1.135 862 Y CB -1.475 37.102 38.460 0.193 0.000 0.980 862 Y HN 0.124 nan 8.280 nan 0.000 0.499 863 A N -0.136 122.812 122.820 0.213 0.000 1.940 863 A HA -0.267 4.054 4.320 0.002 0.000 0.219 863 A C 2.147 179.748 177.584 0.028 0.000 1.176 863 A CA 2.127 54.224 52.037 0.101 0.000 0.631 863 A CB -0.625 18.424 19.000 0.082 0.000 0.814 863 A HN 0.327 nan 8.150 nan 0.000 0.446 864 K N 0.216 120.593 120.400 -0.038 0.000 2.283 864 K HA -0.004 4.317 4.320 0.002 0.000 0.202 864 K C 0.221 176.720 176.600 -0.169 0.000 1.048 864 K CA 1.102 57.317 56.287 -0.120 0.000 0.948 864 K CB -0.021 32.365 32.500 -0.189 0.000 0.742 864 K HN 0.495 nan 8.250 nan 0.000 0.458 865 N N 0.117 118.717 118.700 -0.167 0.000 2.598 865 N HA 0.009 4.750 4.740 0.002 0.000 0.309 865 N C 0.130 175.709 175.510 0.115 0.000 1.645 865 N CA 0.347 53.341 53.050 -0.093 0.000 0.936 865 N CB 1.205 39.540 38.487 -0.253 0.000 1.323 865 N HN 0.180 nan 8.380 nan 0.000 0.497 866 S N 0.703 116.447 115.700 0.073 0.000 2.392 866 S HA -0.226 4.245 4.470 0.002 0.000 0.232 866 S C 1.869 176.527 174.600 0.096 0.000 1.041 866 S CA 0.857 59.108 58.200 0.086 0.000 1.026 866 S CB -0.064 63.163 63.200 0.045 0.000 0.845 866 S HN 0.378 nan 8.310 nan 0.000 0.465 867 R N -0.484 120.078 120.500 0.103 0.000 2.062 867 R HA -0.063 4.278 4.340 0.002 0.000 0.231 867 R C 2.167 178.567 176.300 0.167 0.000 1.136 867 R CA 1.610 57.773 56.100 0.105 0.000 0.948 867 R CB -0.621 29.734 30.300 0.093 0.000 0.845 867 R HN 0.652 nan 8.270 nan 0.000 0.430 868 W N 1.844 123.153 121.300 0.016 0.000 2.335 868 W HA -0.195 4.466 4.660 0.001 0.000 0.311 868 W C 1.929 178.486 176.519 0.063 0.000 1.213 868 W CA 1.981 59.351 57.345 0.043 0.000 1.274 868 W CB -0.621 28.874 29.460 0.058 0.000 1.148 868 W HN -0.055 nan 8.180 nan 0.000 0.498 869 T N 0.763 115.396 114.554 0.131 0.000 2.684 869 T HA -0.251 4.100 4.350 0.002 0.000 0.267 869 T C 1.428 176.031 174.700 -0.163 0.000 1.036 869 T CA 2.049 64.089 62.100 -0.100 0.000 1.148 869 T CB -0.419 68.507 68.868 0.096 0.000 0.863 869 T HN 0.311 nan 8.240 nan 0.000 0.436 870 E N 0.482 120.642 120.200 -0.067 0.000 2.153 870 E HA -0.054 4.297 4.350 0.002 0.000 0.194 870 E C 2.527 179.066 176.600 -0.102 0.000 0.988 870 E CA 0.837 57.191 56.400 -0.077 0.000 0.811 870 E CB -0.339 29.344 29.700 -0.029 0.000 0.746 870 E HN 0.549 nan 8.360 nan 0.000 0.466 871 G N 0.999 109.741 108.800 -0.097 0.000 2.422 871 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 871 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 871 G C 1.543 176.338 174.900 -0.175 0.000 1.140 871 G CA 0.282 45.323 45.100 -0.099 0.000 0.775 871 G HN 0.078 nan 8.290 nan 0.000 0.545 872 L N 0.008 121.054 121.223 -0.295 0.000 2.072 872 L HA 0.053 4.394 4.340 0.002 0.000 0.205 872 L C 2.817 179.542 176.870 -0.243 0.000 1.079 872 L CA 0.617 55.260 54.840 -0.329 0.000 0.752 872 L CB -0.402 41.356 42.059 -0.502 0.000 0.906 872 L HN 0.169 nan 8.230 nan 0.000 0.436 873 I N -0.012 120.419 120.570 -0.232 0.000 2.226 873 I HA -0.300 3.871 4.170 0.002 0.000 0.245 873 I C 2.900 178.898 176.117 -0.199 0.000 1.100 873 I CA 1.719 62.895 61.300 -0.207 0.000 1.374 873 I CB -0.343 37.547 38.000 -0.183 0.000 1.057 873 I HN 0.358 nan 8.210 nan 0.000 0.413 874 S N 1.260 116.860 115.700 -0.166 0.000 2.371 874 S HA -0.081 4.390 4.470 0.002 0.000 0.224 874 S C 2.236 176.742 174.600 -0.157 0.000 1.029 874 S CA 0.828 58.935 58.200 -0.156 0.000 0.978 874 S CB -0.382 62.763 63.200 -0.092 0.000 0.833 874 S HN 0.370 nan 8.310 nan 0.000 0.466 875 A N 1.159 123.902 122.820 -0.128 0.000 1.930 875 A HA 0.050 4.371 4.320 0.002 0.000 0.217 875 A C 2.451 179.959 177.584 -0.128 0.000 1.175 875 A CA 1.768 53.744 52.037 -0.102 0.000 0.627 875 A CB -1.299 17.655 19.000 -0.077 0.000 0.815 875 A HN 0.623 nan 8.150 nan 0.000 0.443 876 S N -0.463 115.140 115.700 -0.161 0.000 2.368 876 S HA -0.179 4.292 4.470 0.002 0.000 0.224 876 S C 2.122 176.582 174.600 -0.233 0.000 1.029 876 S CA 1.948 60.047 58.200 -0.168 0.000 0.988 876 S CB -0.264 62.833 63.200 -0.171 0.000 0.838 876 S HN 0.511 nan 8.310 nan 0.000 0.462 877 K N 1.530 121.732 120.400 -0.331 0.000 2.063 877 K HA 0.067 4.388 4.320 0.002 0.000 0.208 877 K C 2.000 178.220 176.600 -0.633 0.000 1.048 877 K CA 1.596 57.535 56.287 -0.579 0.000 0.928 877 K CB -0.881 31.178 32.500 -0.736 0.000 0.713 877 K HN 0.352 nan 8.250 nan 0.000 0.442 878 A N -0.024 122.580 122.820 -0.360 0.000 1.933 878 A HA -0.100 4.221 4.320 0.002 0.000 0.218 878 A C 2.291 179.865 177.584 -0.016 0.000 1.175 878 A CA 1.773 53.750 52.037 -0.099 0.000 0.628 878 A CB -0.670 18.330 19.000 -0.001 0.000 0.814 878 A HN 0.147 nan 8.150 nan 0.000 0.444 879 V N -0.194 119.680 119.914 -0.067 0.000 2.358 879 V HA -0.158 3.963 4.120 0.002 0.000 0.246 879 V C 2.804 178.891 176.094 -0.012 0.000 1.047 879 V CA 1.870 64.156 62.300 -0.023 0.000 1.035 879 V CB -1.359 30.440 31.823 -0.040 0.000 0.658 879 V HN 0.607 nan 8.190 nan 0.000 0.452 880 G N -1.044 107.709 108.800 -0.078 0.000 2.421 880 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 880 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 880 G C 1.305 176.261 174.900 0.093 0.000 1.171 880 G CA 0.721 45.793 45.100 -0.047 0.000 0.775 880 G HN 0.498 nan 8.290 nan 0.000 0.543 881 W N 1.311 122.605 121.300 -0.010 0.000 2.363 881 W HA 0.060 4.721 4.660 0.001 0.000 0.296 881 W C 2.668 179.184 176.519 -0.004 0.000 1.212 881 W CA 0.580 57.921 57.345 -0.008 0.000 1.260 881 W CB -1.168 28.287 29.460 -0.008 0.000 1.131 881 W HN 0.254 nan 8.180 nan 0.000 0.530 882 G N 0.286 109.220 108.800 0.224 0.000 2.442 882 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 882 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 882 G C 1.778 176.733 174.900 0.090 0.000 1.141 882 G CA 1.711 46.889 45.100 0.130 0.000 0.763 882 G HN 0.252 nan 8.290 nan 0.000 0.554 883 A N 0.006 122.875 122.820 0.082 0.000 1.929 883 A HA 0.071 4.392 4.320 0.002 0.000 0.216 883 A C 2.509 180.130 177.584 0.061 0.000 1.176 883 A CA 2.235 54.306 52.037 0.057 0.000 0.628 883 A CB -0.775 18.250 19.000 0.041 0.000 0.816 883 A HN 0.268 nan 8.150 nan 0.000 0.444 884 T N 0.134 114.741 114.554 0.088 0.000 2.746 884 T HA -0.181 4.170 4.350 0.002 0.000 0.267 884 T C 2.095 176.825 174.700 0.050 0.000 1.039 884 T CA 1.762 63.907 62.100 0.076 0.000 1.142 884 T CB -0.255 68.680 68.868 0.113 0.000 0.866 884 T HN 0.586 nan 8.240 nan 0.000 0.444 885 Q N 0.215 120.048 119.800 0.055 0.000 2.020 885 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 885 Q C 2.431 178.446 176.000 0.025 0.000 0.982 885 Q CA 1.233 57.053 55.803 0.028 0.000 0.838 885 Q CB -0.405 28.354 28.738 0.034 0.000 0.899 885 Q HN 0.421 nan 8.270 nan 0.000 0.423 886 L N 0.356 121.598 121.223 0.033 0.000 2.042 886 L HA -0.196 4.145 4.340 0.002 0.000 0.210 886 L C 2.187 179.070 176.870 0.022 0.000 1.076 886 L CA 0.963 55.818 54.840 0.025 0.000 0.749 886 L CB -0.120 41.954 42.059 0.025 0.000 0.893 886 L HN 0.035 nan 8.230 nan 0.000 0.432 887 V N -0.203 119.726 119.914 0.025 0.000 2.358 887 V HA -0.271 3.850 4.120 0.002 0.000 0.246 887 V C 2.509 178.615 176.094 0.021 0.000 1.047 887 V CA 1.929 64.243 62.300 0.023 0.000 1.035 887 V CB -0.576 31.263 31.823 0.026 0.000 0.658 887 V HN 0.534 nan 8.190 nan 0.000 0.452 888 E N 0.943 121.152 120.200 0.016 0.000 2.110 888 E HA -0.181 4.170 4.350 0.002 0.000 0.193 888 E C 2.078 178.681 176.600 0.005 0.000 0.988 888 E CA 1.711 58.115 56.400 0.007 0.000 0.804 888 E CB -0.448 29.248 29.700 -0.006 0.000 0.745 888 E HN 0.513 nan 8.360 nan 0.000 0.458 889 A N 0.668 123.490 122.820 0.004 0.000 1.898 889 A HA 0.036 4.357 4.320 0.002 0.000 0.216 889 A C 2.436 180.018 177.584 -0.003 0.000 1.181 889 A CA 1.887 53.922 52.037 -0.003 0.000 0.620 889 A CB -0.961 18.042 19.000 0.004 0.000 0.819 889 A HN 0.393 nan 8.150 nan 0.000 0.442 890 A N 0.049 122.876 122.820 0.011 0.000 1.898 890 A HA -0.168 4.153 4.320 0.002 0.000 0.216 890 A C 1.808 179.400 177.584 0.013 0.000 1.181 890 A CA 2.085 54.131 52.037 0.015 0.000 0.620 890 A CB -0.753 18.261 19.000 0.024 0.000 0.819 890 A HN 0.595 nan 8.150 nan 0.000 0.442 891 D N -0.612 119.806 120.400 0.031 0.000 2.092 891 D HA -0.190 4.451 4.640 0.002 0.000 0.193 891 D C 1.912 178.284 176.300 0.121 0.000 0.994 891 D CA 1.591 55.632 54.000 0.067 0.000 0.828 891 D CB 0.040 40.892 40.800 0.086 0.000 0.963 891 D HN 0.122 nan 8.370 nan 0.000 0.450 892 K N 0.248 120.706 120.400 0.096 0.000 2.032 892 K HA -0.096 4.225 4.320 0.002 0.000 0.209 892 K C 2.188 178.800 176.600 0.020 0.000 1.048 892 K CA 0.662 57.009 56.287 0.100 0.000 0.927 892 K CB -1.125 31.377 32.500 0.004 0.000 0.712 892 K HN 0.230 nan 8.250 nan 0.000 0.441 893 V N 0.621 120.482 119.914 -0.089 0.000 2.591 893 V HA -0.107 4.014 4.120 0.002 0.000 0.249 893 V C 2.071 178.035 176.094 -0.216 0.000 1.053 893 V CA 0.967 63.118 62.300 -0.249 0.000 1.068 893 V CB 0.173 31.697 31.823 -0.497 0.000 0.689 893 V HN -0.009 nan 8.190 nan 0.000 0.462 894 V N -0.204 119.646 119.914 -0.107 0.000 2.535 894 V HA -0.027 4.094 4.120 0.002 0.000 0.246 894 V C 1.992 178.029 176.094 -0.095 0.000 1.045 894 V CA 1.876 64.138 62.300 -0.064 0.000 1.058 894 V CB -0.084 31.729 31.823 -0.018 0.000 0.689 894 V HN 0.469 nan 8.190 nan 0.000 0.461 895 L N -2.092 119.045 121.223 -0.142 0.000 2.638 895 L HA 0.294 4.635 4.340 0.002 0.000 0.232 895 L C 1.343 177.857 176.870 -0.592 0.000 1.099 895 L CA 0.108 54.749 54.840 -0.332 0.000 0.883 895 L CB -0.019 41.809 42.059 -0.385 0.000 1.136 895 L HN 0.404 nan 8.230 nan 0.000 0.492 896 H N -0.801 118.240 119.070 -0.047 0.000 4.265 896 H HA 0.300 4.857 4.556 0.002 0.000 0.401 896 H C 0.339 175.630 175.328 -0.062 0.000 1.309 896 H CA 0.479 56.500 56.048 -0.045 0.000 0.947 896 H CB 0.548 30.285 29.762 -0.041 0.000 0.953 896 H HN -0.148 nan 8.280 nan 0.000 0.744 897 T N -0.948 113.666 114.554 0.100 0.000 3.331 897 T HA 0.379 4.730 4.350 0.002 0.000 0.282 897 T C 0.721 175.401 174.700 -0.033 0.000 1.010 897 T CA -0.250 61.854 62.100 0.006 0.000 0.928 897 T CB -0.361 68.514 68.868 0.012 0.000 1.154 897 T HN 0.594 nan 8.240 nan 0.000 0.516 898 G N 1.180 109.949 108.800 -0.052 0.000 2.616 898 G HA2 0.508 4.469 3.960 0.002 0.000 0.268 898 G HA3 0.508 4.469 3.960 0.002 0.000 0.268 898 G C -0.574 174.237 174.900 -0.148 0.000 1.213 898 G CA -0.943 44.108 45.100 -0.082 0.000 0.926 898 G HN 0.488 nan 8.290 nan 0.000 0.523 899 K N -0.808 119.524 120.400 -0.113 0.000 2.110 899 K HA 0.270 4.591 4.320 0.002 0.000 0.263 899 K C 0.151 176.683 176.600 -0.113 0.000 0.975 899 K CA -0.633 55.592 56.287 -0.102 0.000 0.895 899 K CB 1.652 34.141 32.500 -0.018 0.000 1.060 899 K HN 0.460 nan 8.250 nan 0.000 0.448 900 Y N 1.422 121.728 120.300 0.009 0.000 2.293 900 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 900 Y C 1.699 177.603 175.900 0.007 0.000 1.137 900 Y CA 1.248 59.352 58.100 0.006 0.000 1.202 900 Y CB -0.031 38.431 38.460 0.004 0.000 0.990 900 Y HN 0.706 nan 8.280 nan 0.000 0.537 901 E N -0.093 120.198 120.200 0.151 0.000 2.130 901 E HA -0.239 4.112 4.350 0.002 0.000 0.196 901 E C 2.046 178.689 176.600 0.072 0.000 0.998 901 E CA 1.506 57.966 56.400 0.099 0.000 0.806 901 E CB -0.123 29.619 29.700 0.071 0.000 0.738 901 E HN 0.281 nan 8.360 nan 0.000 0.459 902 E N -0.003 120.226 120.200 0.047 0.000 2.106 902 E HA -0.120 4.231 4.350 0.002 0.000 0.192 902 E C 1.719 178.339 176.600 0.034 0.000 0.984 902 E CA 0.426 56.843 56.400 0.029 0.000 0.806 902 E CB -0.190 29.512 29.700 0.004 0.000 0.750 902 E HN 0.196 nan 8.360 nan 0.000 0.458 903 L N 0.209 121.459 121.223 0.045 0.000 2.093 903 L HA -0.019 4.322 4.340 0.002 0.000 0.208 903 L C 2.021 178.906 176.870 0.025 0.000 1.085 903 L CA 1.462 56.329 54.840 0.044 0.000 0.755 903 L CB -0.419 41.690 42.059 0.083 0.000 0.904 903 L HN 0.218 nan 8.230 nan 0.000 0.435 904 I N -1.772 118.820 120.570 0.038 0.000 2.202 904 I HA -0.259 3.912 4.170 0.002 0.000 0.242 904 I C 2.277 178.397 176.117 0.005 0.000 1.091 904 I CA 1.095 62.389 61.300 -0.010 0.000 1.368 904 I CB -0.277 37.748 38.000 0.043 0.000 1.058 904 I HN 0.045 nan 8.210 nan 0.000 0.410 905 V N 0.022 119.984 119.914 0.081 0.000 2.343 905 V HA -0.310 3.811 4.120 0.002 0.000 0.247 905 V C 2.494 178.640 176.094 0.086 0.000 1.051 905 V CA 1.703 64.078 62.300 0.124 0.000 1.036 905 V CB -0.635 31.241 31.823 0.088 0.000 0.654 905 V HN 0.566 nan 8.190 nan 0.000 0.451 906 C N -0.326 119.001 119.300 0.043 0.000 2.432 906 C HA -0.091 4.370 4.460 0.002 0.000 0.280 906 C C 3.090 178.090 174.990 0.018 0.000 1.353 906 C CA 1.232 60.271 59.018 0.035 0.000 1.766 906 C CB -1.046 26.710 27.740 0.026 0.000 1.924 906 C HN 0.596 nan 8.230 nan 0.000 0.509 907 S N -0.574 115.106 115.700 -0.034 0.000 2.387 907 S HA -0.122 4.349 4.470 0.002 0.000 0.226 907 S C 1.695 176.245 174.600 -0.083 0.000 1.026 907 S CA 1.019 59.169 58.200 -0.084 0.000 0.972 907 S CB -0.393 62.709 63.200 -0.164 0.000 0.814 907 S HN 0.670 nan 8.310 nan 0.000 0.477 908 H N 1.615 120.700 119.070 0.026 0.000 2.326 908 H HA 0.053 4.610 4.556 0.002 0.000 0.301 908 H C 2.138 177.481 175.328 0.026 0.000 1.081 908 H CA 1.259 57.321 56.048 0.023 0.000 1.334 908 H CB -0.291 29.484 29.762 0.021 0.000 1.385 908 H HN 0.538 nan 8.280 nan 0.000 0.504 909 E N 0.278 120.568 120.200 0.151 0.000 2.110 909 E HA -0.119 4.232 4.350 0.002 0.000 0.193 909 E C 2.281 178.929 176.600 0.080 0.000 0.988 909 E CA 0.543 57.005 56.400 0.103 0.000 0.804 909 E CB 0.003 29.755 29.700 0.086 0.000 0.745 909 E HN 0.364 nan 8.360 nan 0.000 0.458 910 I N 0.746 121.355 120.570 0.065 0.000 2.353 910 I HA -0.201 3.970 4.170 0.002 0.000 0.248 910 I C 2.292 178.437 176.117 0.046 0.000 1.119 910 I CA 0.730 62.061 61.300 0.052 0.000 1.417 910 I CB -0.008 38.015 38.000 0.039 0.000 1.078 910 I HN 0.018 nan 8.210 nan 0.000 0.421 911 A N 0.644 123.494 122.820 0.050 0.000 1.933 911 A HA -0.137 4.184 4.320 0.002 0.000 0.218 911 A C 2.441 180.057 177.584 0.054 0.000 1.175 911 A CA 1.614 53.681 52.037 0.050 0.000 0.628 911 A CB -0.855 18.182 19.000 0.062 0.000 0.814 911 A HN 0.531 nan 8.150 nan 0.000 0.444 912 A N -0.723 122.137 122.820 0.066 0.000 1.930 912 A HA -0.026 4.295 4.320 0.002 0.000 0.217 912 A C 2.413 180.023 177.584 0.043 0.000 1.175 912 A CA 1.912 53.981 52.037 0.054 0.000 0.627 912 A CB -0.734 18.301 19.000 0.058 0.000 0.815 912 A HN 0.430 nan 8.150 nan 0.000 0.443 913 S N -0.218 115.510 115.700 0.046 0.000 2.383 913 S HA -0.143 4.328 4.470 0.002 0.000 0.227 913 S C 2.227 176.838 174.600 0.018 0.000 1.026 913 S CA 1.901 60.122 58.200 0.034 0.000 0.981 913 S CB -0.568 62.657 63.200 0.042 0.000 0.818 913 S HN 0.902 nan 8.310 nan 0.000 0.472 914 T N 0.725 115.291 114.554 0.021 0.000 2.867 914 T HA 0.107 4.458 4.350 0.002 0.000 0.268 914 T C 1.886 176.596 174.700 0.017 0.000 1.057 914 T CA 0.987 63.095 62.100 0.013 0.000 1.136 914 T CB -0.467 68.410 68.868 0.015 0.000 0.874 914 T HN 0.313 nan 8.240 nan 0.000 0.466 915 A N 1.090 123.924 122.820 0.024 0.000 2.019 915 A HA -0.051 4.270 4.320 0.002 0.000 0.219 915 A C 2.381 179.980 177.584 0.024 0.000 1.164 915 A CA 1.684 53.736 52.037 0.026 0.000 0.644 915 A CB -0.753 18.265 19.000 0.030 0.000 0.805 915 A HN 0.504 nan 8.150 nan 0.000 0.449 916 Q N -0.754 119.057 119.800 0.020 0.000 2.212 916 Q HA -0.001 4.340 4.340 0.002 0.000 0.199 916 Q C 1.775 177.778 176.000 0.006 0.000 0.950 916 Q CA 1.167 56.979 55.803 0.015 0.000 0.863 916 Q CB -0.446 28.300 28.738 0.013 0.000 0.944 916 Q HN 0.488 nan 8.270 nan 0.000 0.465 917 L N -0.515 120.705 121.223 -0.004 0.000 2.046 917 L HA -0.083 4.258 4.340 0.002 0.000 0.208 917 L C 1.934 178.807 176.870 0.005 0.000 1.077 917 L CA 1.514 56.343 54.840 -0.019 0.000 0.747 917 L CB -0.772 41.271 42.059 -0.026 0.000 0.896 917 L HN 0.112 nan 8.230 nan 0.000 0.432 918 V N 0.246 120.172 119.914 0.021 0.000 2.261 918 V HA -0.307 3.814 4.120 0.002 0.000 0.246 918 V C 2.840 178.969 176.094 0.058 0.000 1.047 918 V CA 1.750 64.075 62.300 0.041 0.000 1.015 918 V CB -1.465 30.380 31.823 0.037 0.000 0.642 918 V HN 0.617 nan 8.190 nan 0.000 0.446 919 A N 0.008 122.857 122.820 0.049 0.000 1.908 919 A HA -0.181 4.140 4.320 0.002 0.000 0.218 919 A C 2.405 180.040 177.584 0.086 0.000 1.181 919 A CA 2.357 54.431 52.037 0.060 0.000 0.627 919 A CB -0.863 18.164 19.000 0.045 0.000 0.818 919 A HN 0.609 nan 8.150 nan 0.000 0.445 920 A N -0.872 121.984 122.820 0.060 0.000 1.969 920 A HA -0.023 4.298 4.320 0.002 0.000 0.218 920 A C 2.423 180.082 177.584 0.126 0.000 1.169 920 A CA 1.968 54.040 52.037 0.058 0.000 0.635 920 A CB -0.705 18.274 19.000 -0.036 0.000 0.810 920 A HN 0.453 nan 8.150 nan 0.000 0.445 921 S N 0.194 115.969 115.700 0.124 0.000 2.368 921 S HA -0.138 4.333 4.470 0.002 0.000 0.224 921 S C 1.854 176.699 174.600 0.409 0.000 1.029 921 S CA 1.590 59.935 58.200 0.242 0.000 0.988 921 S CB -0.265 63.020 63.200 0.142 0.000 0.838 921 S HN 0.857 nan 8.310 nan 0.000 0.462 922 K N 1.443 121.990 120.400 0.244 0.000 2.555 922 K HA 0.133 4.454 4.320 0.002 0.000 0.193 922 K C 1.426 178.126 176.600 0.167 0.000 1.032 922 K CA 0.391 56.786 56.287 0.180 0.000 1.004 922 K CB -0.281 32.282 32.500 0.105 0.000 0.804 922 K HN 0.109 nan 8.250 nan 0.000 0.496 923 V N 2.028 122.100 119.914 0.264 0.000 2.287 923 V HA -0.199 3.922 4.120 0.002 0.000 0.248 923 V C 1.672 177.770 176.094 0.007 0.000 1.053 923 V CA 1.653 64.066 62.300 0.188 0.000 1.027 923 V CB -0.305 31.736 31.823 0.362 0.000 0.646 923 V HN 0.376 nan 8.190 nan 0.000 0.447 924 K N 0.121 120.406 120.400 -0.190 0.000 2.577 924 K HA 0.447 4.768 4.320 0.002 0.000 0.210 924 K C 0.077 176.553 176.600 -0.208 0.000 1.048 924 K CA 0.183 56.220 56.287 -0.416 0.000 1.188 924 K CB 0.528 32.366 32.500 -1.103 0.000 0.910 924 K HN 0.437 nan 8.250 nan 0.000 0.483 925 A N 1.919 124.704 122.820 -0.058 0.000 2.355 925 A HA 0.482 4.803 4.320 0.002 0.000 0.317 925 A C -0.664 176.904 177.584 -0.027 0.000 1.094 925 A CA -0.926 51.102 52.037 -0.016 0.000 0.764 925 A CB 0.518 19.545 19.000 0.046 0.000 1.230 925 A HN 0.323 nan 8.150 nan 0.000 0.448 926 N N 1.310 119.986 118.700 -0.040 0.000 2.904 926 N HA 0.259 5.000 4.740 0.002 0.000 0.257 926 N C -0.556 174.762 175.510 -0.320 0.000 1.363 926 N CA -0.590 52.398 53.050 -0.104 0.000 0.856 926 N CB 0.782 39.239 38.487 -0.050 0.000 1.166 926 N HN 0.700 nan 8.380 nan 0.000 0.499 927 K N -0.057 120.178 120.400 -0.275 0.000 3.451 927 K HA -0.295 4.026 4.320 0.002 0.000 0.273 927 K C -1.279 174.935 176.600 -0.643 0.000 0.944 927 K CA 1.285 57.348 56.287 -0.374 0.000 0.734 927 K CB -2.294 30.003 32.500 -0.337 0.000 1.437 927 K HN 0.646 nan 8.250 nan 0.000 0.454 928 H N -0.543 118.504 119.070 -0.038 0.000 2.942 928 H HA 0.309 4.866 4.556 0.002 0.000 0.316 928 H C -0.055 175.221 175.328 -0.088 0.000 1.323 928 H CA -0.323 55.677 56.048 -0.080 0.000 1.144 928 H CB 1.195 30.916 29.762 -0.070 0.000 1.866 928 H HN 0.409 nan 8.280 nan 0.000 0.545 929 S N 0.864 116.571 115.700 0.011 0.000 2.569 929 S HA 0.077 4.549 4.470 0.002 0.000 0.274 929 S C -2.407 172.231 174.600 0.063 0.000 1.353 929 S CA -0.878 57.300 58.200 -0.037 0.000 1.023 929 S CB 0.183 63.333 63.200 -0.083 0.000 0.876 929 S HN 0.310 nan 8.310 nan 0.000 0.540 930 P HA 0.280 nan 4.420 nan 0.000 0.230 930 P C -1.109 176.412 177.300 0.369 0.000 1.791 930 P CA 0.033 63.277 63.100 0.241 0.000 1.020 930 P CB -1.012 30.786 31.700 0.163 0.000 1.977 931 H N -1.109 117.990 119.070 0.049 0.000 3.675 931 H HA -0.171 4.386 4.556 0.002 0.000 0.277 931 H C 0.753 176.102 175.328 0.036 0.000 0.717 931 H CA -0.178 55.894 56.048 0.040 0.000 0.819 931 H CB -1.002 28.779 29.762 0.031 0.000 1.377 931 H HN 0.153 nan 8.280 nan 0.000 0.307 932 L N 2.101 123.399 121.223 0.126 0.000 2.270 932 L HA 0.019 4.360 4.340 0.002 0.000 0.210 932 L C 1.925 178.845 176.870 0.084 0.000 1.104 932 L CA 1.853 56.744 54.840 0.085 0.000 0.804 932 L CB -0.380 41.702 42.059 0.039 0.000 0.937 932 L HN 0.613 nan 8.230 nan 0.000 0.450 933 S N -0.036 115.726 115.700 0.103 0.000 2.353 933 S HA -0.238 4.233 4.470 0.002 0.000 0.222 933 S C 2.080 176.723 174.600 0.070 0.000 1.035 933 S CA 1.644 59.896 58.200 0.087 0.000 1.025 933 S CB -0.350 62.916 63.200 0.112 0.000 0.902 933 S HN 0.446 nan 8.310 nan 0.000 0.440 934 R N 1.349 121.895 120.500 0.076 0.000 2.075 934 R HA 0.061 4.402 4.340 0.002 0.000 0.232 934 R C 2.086 178.395 176.300 0.016 0.000 1.126 934 R CA 1.070 57.171 56.100 0.001 0.000 0.963 934 R CB -1.081 29.157 30.300 -0.104 0.000 0.858 934 R HN 0.370 nan 8.270 nan 0.000 0.435 935 L N 0.912 122.160 121.223 0.042 0.000 2.079 935 L HA -0.175 4.166 4.340 0.002 0.000 0.210 935 L C 1.892 178.782 176.870 0.033 0.000 1.081 935 L CA 1.916 56.779 54.840 0.039 0.000 0.752 935 L CB -0.445 41.649 42.059 0.058 0.000 0.896 935 L HN 0.340 nan 8.230 nan 0.000 0.433 936 Q N -0.835 118.987 119.800 0.037 0.000 2.172 936 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 936 Q C 2.016 178.030 176.000 0.023 0.000 0.964 936 Q CA 1.666 57.488 55.803 0.031 0.000 0.855 936 Q CB -0.131 28.626 28.738 0.032 0.000 0.918 936 Q HN 0.634 nan 8.270 nan 0.000 0.444 937 E N -0.047 120.164 120.200 0.019 0.000 2.152 937 E HA -0.129 4.222 4.350 0.002 0.000 0.192 937 E C 1.978 178.583 176.600 0.009 0.000 0.983 937 E CA 0.713 57.120 56.400 0.012 0.000 0.818 937 E CB -0.040 29.664 29.700 0.006 0.000 0.758 937 E HN 0.297 nan 8.360 nan 0.000 0.467 938 C N 0.207 119.512 119.300 0.008 0.000 2.425 938 C HA -0.098 4.363 4.460 0.002 0.000 0.277 938 C C 3.020 178.016 174.990 0.011 0.000 1.280 938 C CA 0.893 59.915 59.018 0.006 0.000 1.744 938 C CB -0.692 27.052 27.740 0.007 0.000 1.989 938 C HN 0.430 nan 8.230 nan 0.000 0.491 939 S N -0.299 115.411 115.700 0.016 0.000 2.368 939 S HA -0.165 4.306 4.470 0.002 0.000 0.224 939 S C 2.132 176.744 174.600 0.019 0.000 1.029 939 S CA 1.324 59.536 58.200 0.019 0.000 0.988 939 S CB -0.346 62.868 63.200 0.023 0.000 0.838 939 S HN 0.658 nan 8.310 nan 0.000 0.462 940 R N 0.026 120.537 120.500 0.017 0.000 2.096 940 R HA -0.076 4.265 4.340 0.002 0.000 0.235 940 R C 2.084 178.393 176.300 0.014 0.000 1.127 940 R CA 1.911 58.021 56.100 0.017 0.000 0.968 940 R CB -0.651 29.658 30.300 0.015 0.000 0.861 940 R HN 0.355 nan 8.270 nan 0.000 0.440 941 T N 0.294 114.854 114.554 0.010 0.000 2.746 941 T HA -0.091 4.260 4.350 0.002 0.000 0.267 941 T C 1.813 176.518 174.700 0.008 0.000 1.039 941 T CA 1.386 63.491 62.100 0.007 0.000 1.142 941 T CB -0.141 68.728 68.868 0.003 0.000 0.866 941 T HN 0.033 nan 8.240 nan 0.000 0.444 942 V N 2.359 122.279 119.914 0.010 0.000 2.332 942 V HA -0.244 3.877 4.120 0.002 0.000 0.248 942 V C 2.184 178.287 176.094 0.015 0.000 1.055 942 V CA 1.780 64.087 62.300 0.011 0.000 1.038 942 V CB -0.786 31.046 31.823 0.014 0.000 0.651 942 V HN 0.576 nan 8.190 nan 0.000 0.450 943 N N -0.413 118.300 118.700 0.021 0.000 2.120 943 N HA -0.201 4.540 4.740 0.002 0.000 0.188 943 N C 1.824 177.348 175.510 0.024 0.000 1.024 943 N CA 1.377 54.445 53.050 0.031 0.000 0.852 943 N CB -0.130 38.379 38.487 0.036 0.000 1.003 943 N HN 0.599 nan 8.380 nan 0.000 0.424 944 E N 0.559 120.768 120.200 0.016 0.000 2.077 944 E HA -0.094 4.257 4.350 0.002 0.000 0.193 944 E C 1.917 178.519 176.600 0.004 0.000 0.989 944 E CA 0.729 57.136 56.400 0.011 0.000 0.800 944 E CB 0.165 29.870 29.700 0.008 0.000 0.746 944 E HN 0.248 nan 8.360 nan 0.000 0.452 945 R N 0.305 120.806 120.500 0.001 0.000 2.115 945 R HA 0.008 4.349 4.340 0.002 0.000 0.230 945 R C 2.126 178.417 176.300 -0.015 0.000 1.111 945 R CA 1.063 57.159 56.100 -0.006 0.000 0.976 945 R CB -0.665 29.633 30.300 -0.004 0.000 0.870 945 R HN 0.149 nan 8.270 nan 0.000 0.445 946 A N 1.244 124.055 122.820 -0.016 0.000 1.930 946 A HA 0.011 4.332 4.320 0.002 0.000 0.217 946 A C 2.356 179.900 177.584 -0.066 0.000 1.175 946 A CA 1.556 53.566 52.037 -0.045 0.000 0.627 946 A CB -0.472 18.508 19.000 -0.033 0.000 0.815 946 A HN 0.304 nan 8.150 nan 0.000 0.443 947 A N 0.083 122.889 122.820 -0.024 0.000 1.972 947 A HA -0.193 4.128 4.320 0.002 0.000 0.219 947 A C 1.919 179.491 177.584 -0.020 0.000 1.169 947 A CA 1.997 54.029 52.037 -0.008 0.000 0.635 947 A CB -0.675 18.338 19.000 0.022 0.000 0.810 947 A HN 0.615 nan 8.150 nan 0.000 0.446 948 N N -0.464 118.224 118.700 -0.020 0.000 2.270 948 N HA -0.084 4.657 4.740 0.002 0.000 0.181 948 N C 1.393 176.885 175.510 -0.029 0.000 1.016 948 N CA 1.337 54.375 53.050 -0.020 0.000 0.870 948 N CB -0.143 38.335 38.487 -0.014 0.000 0.979 948 N HN 0.135 nan 8.380 nan 0.000 0.431 949 V N -0.332 119.559 119.914 -0.038 0.000 2.358 949 V HA -0.163 3.958 4.120 0.002 0.000 0.246 949 V C 2.167 178.231 176.094 -0.050 0.000 1.047 949 V CA 1.195 63.471 62.300 -0.039 0.000 1.035 949 V CB -0.385 31.412 31.823 -0.043 0.000 0.658 949 V HN 0.166 nan 8.190 nan 0.000 0.452 950 V N 0.301 120.169 119.914 -0.077 0.000 2.295 950 V HA -0.260 3.861 4.120 0.002 0.000 0.246 950 V C 2.693 178.762 176.094 -0.042 0.000 1.049 950 V CA 2.093 64.349 62.300 -0.074 0.000 1.024 950 V CB -1.085 30.675 31.823 -0.106 0.000 0.648 950 V HN 0.564 nan 8.190 nan 0.000 0.447 951 A N -0.650 122.150 122.820 -0.033 0.000 1.933 951 A HA -0.190 4.131 4.320 0.002 0.000 0.218 951 A C 2.472 180.028 177.584 -0.046 0.000 1.175 951 A CA 2.182 54.202 52.037 -0.029 0.000 0.628 951 A CB -0.626 18.362 19.000 -0.019 0.000 0.814 951 A HN 0.502 nan 8.150 nan 0.000 0.444 952 S N -0.625 115.047 115.700 -0.047 0.000 2.402 952 S HA -0.098 4.373 4.470 0.002 0.000 0.229 952 S C 2.016 176.557 174.600 -0.097 0.000 1.021 952 S CA 1.642 59.807 58.200 -0.059 0.000 0.974 952 S CB -0.383 62.793 63.200 -0.041 0.000 0.800 952 S HN 0.698 nan 8.310 nan 0.000 0.484 953 T N 2.313 116.812 114.554 -0.091 0.000 2.777 953 T HA -0.018 4.333 4.350 0.002 0.000 0.266 953 T C 1.805 176.365 174.700 -0.232 0.000 1.040 953 T CA 0.977 62.988 62.100 -0.148 0.000 1.141 953 T CB -0.113 68.738 68.868 -0.029 0.000 0.868 953 T HN 0.378 nan 8.240 nan 0.000 0.444 954 K N 1.074 121.397 120.400 -0.128 0.000 2.026 954 K HA -0.054 4.267 4.320 0.002 0.000 0.208 954 K C 2.758 179.277 176.600 -0.135 0.000 1.048 954 K CA 1.357 57.577 56.287 -0.111 0.000 0.929 954 K CB -0.424 32.047 32.500 -0.049 0.000 0.713 954 K HN 0.204 nan 8.250 nan 0.000 0.439 955 S N 0.477 116.109 115.700 -0.112 0.000 2.365 955 S HA -0.153 4.318 4.470 0.002 0.000 0.225 955 S C 2.135 176.650 174.600 -0.141 0.000 1.039 955 S CA 1.756 59.896 58.200 -0.100 0.000 1.033 955 S CB -0.590 62.566 63.200 -0.075 0.000 0.887 955 S HN 0.478 nan 8.310 nan 0.000 0.447 956 G N 0.325 109.001 108.800 -0.208 0.000 2.402 956 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 956 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 956 G C 1.394 176.085 174.900 -0.349 0.000 1.162 956 G CA 0.965 45.909 45.100 -0.259 0.000 0.777 956 G HN 0.665 nan 8.290 nan 0.000 0.539 957 Q N 0.761 120.249 119.800 -0.520 0.000 2.096 957 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 957 Q C 2.466 178.381 176.000 -0.142 0.000 0.982 957 Q CA 2.147 57.698 55.803 -0.418 0.000 0.850 957 Q CB -0.241 28.305 28.738 -0.320 0.000 0.901 957 Q HN 0.787 nan 8.270 nan 0.000 0.422 958 E N -0.468 119.662 120.200 -0.118 0.000 2.107 958 E HA -0.221 4.131 4.350 0.002 0.000 0.191 958 E C 1.966 178.538 176.600 -0.047 0.000 0.982 958 E CA 1.004 57.369 56.400 -0.059 0.000 0.809 958 E CB -0.232 29.439 29.700 -0.049 0.000 0.756 958 E HN 0.468 nan 8.360 nan 0.000 0.459 959 Q N 0.544 120.307 119.800 -0.063 0.000 2.119 959 Q HA -0.055 4.286 4.340 0.002 0.000 0.201 959 Q C 2.293 178.278 176.000 -0.024 0.000 0.972 959 Q CA 1.298 57.077 55.803 -0.041 0.000 0.847 959 Q CB -0.067 28.642 28.738 -0.047 0.000 0.903 959 Q HN 0.420 nan 8.270 nan 0.000 0.433 960 I N 0.612 121.168 120.570 -0.023 0.000 2.315 960 I HA -0.234 3.937 4.170 0.002 0.000 0.248 960 I C 1.867 177.996 176.117 0.020 0.000 1.117 960 I CA 1.106 62.415 61.300 0.015 0.000 1.404 960 I CB -0.106 37.929 38.000 0.060 0.000 1.071 960 I HN 0.221 nan 8.210 nan 0.000 0.419 961 E N 0.546 120.754 120.200 0.014 0.000 2.150 961 E HA -0.140 4.211 4.350 0.002 0.000 0.193 961 E C 0.446 177.051 176.600 0.008 0.000 0.985 961 E CA 0.618 57.028 56.400 0.017 0.000 0.814 961 E CB 0.039 29.748 29.700 0.015 0.000 0.752 961 E HN 0.446 nan 8.360 nan 0.000 0.466 962 D N 0.000 120.400 120.400 0.001 0.000 6.856 962 D HA 0.000 4.641 4.640 0.002 0.000 0.175 962 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 962 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 962 D HN 0.000 nan 8.370 nan 0.000 0.683