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_I 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 RDT 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 -0.007 0.000 2.045 773 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 773 D CB 0.000 40.800 40.800 0.001 0.000 0.688 774 V N 3.693 123.598 119.914 -0.015 0.000 2.715 774 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 774 V C 0.847 176.934 176.094 -0.010 0.000 1.054 774 V CA -0.259 62.030 62.300 -0.018 0.000 1.077 774 V CB 0.906 32.708 31.823 -0.034 0.000 0.972 774 V HN 0.446 nan 8.190 nan 0.000 0.484 775 R N 3.429 123.924 120.500 -0.007 0.000 2.347 775 R HA 0.136 4.476 4.340 -0.000 0.000 0.304 775 R C 1.287 177.589 176.300 0.004 0.000 1.072 775 R CA 0.067 56.168 56.100 0.000 0.000 0.980 775 R CB 0.573 30.874 30.300 0.002 0.000 0.986 775 R HN 0.761 nan 8.270 nan 0.000 0.448 776 Q N 1.797 121.604 119.800 0.012 0.000 2.112 776 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 776 Q C 0.861 176.882 176.000 0.035 0.000 0.987 776 Q CA 1.899 57.716 55.803 0.024 0.000 0.858 776 Q CB 0.108 28.861 28.738 0.025 0.000 0.905 776 Q HN 0.522 nan 8.270 nan 0.000 0.420 777 E N 0.382 120.599 120.200 0.029 0.000 2.401 777 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 777 E C 0.522 177.142 176.600 0.033 0.000 1.023 777 E CA 0.833 57.254 56.400 0.035 0.000 0.859 777 E CB 0.170 29.886 29.700 0.026 0.000 0.780 777 E HN 0.287 nan 8.360 nan 0.000 0.523 778 E N -1.034 119.177 120.200 0.018 0.000 2.714 778 E HA 0.220 4.570 4.350 -0.000 0.000 0.219 778 E C 0.967 177.554 176.600 -0.022 0.000 0.979 778 E CA -0.106 56.297 56.400 0.004 0.000 1.092 778 E CB 0.269 29.967 29.700 -0.004 0.000 1.049 778 E HN 0.099 nan 8.360 nan 0.000 0.487 779 L N -0.030 121.184 121.223 -0.016 0.000 2.079 779 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 779 L C 2.199 178.970 176.870 -0.165 0.000 1.081 779 L CA 1.590 56.390 54.840 -0.065 0.000 0.752 779 L CB -0.339 41.711 42.059 -0.016 0.000 0.896 779 L HN 0.375 nan 8.230 nan 0.000 0.433 780 G N -0.694 108.047 108.800 -0.099 0.000 2.418 780 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 780 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 780 G C 1.711 176.510 174.900 -0.169 0.000 1.158 780 G CA 0.771 45.760 45.100 -0.184 0.000 0.771 780 G HN 0.486 nan 8.290 nan 0.000 0.545 781 A N -0.088 122.684 122.820 -0.080 0.000 1.968 781 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 781 A C 2.535 180.062 177.584 -0.095 0.000 1.169 781 A CA 1.530 53.528 52.037 -0.064 0.000 0.638 781 A CB -0.326 18.656 19.000 -0.030 0.000 0.812 781 A HN 0.235 nan 8.150 nan 0.000 0.446 782 V N -0.887 118.958 119.914 -0.115 0.000 2.453 782 V HA -0.158 3.961 4.120 -0.000 0.000 0.247 782 V C 2.457 178.450 176.094 -0.169 0.000 1.048 782 V CA 1.703 63.930 62.300 -0.120 0.000 1.049 782 V CB -0.328 31.433 31.823 -0.104 0.000 0.672 782 V HN 0.398 nan 8.190 nan 0.000 0.457 783 V N 0.134 119.894 119.914 -0.255 0.000 2.379 783 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 783 V C 2.262 178.216 176.094 -0.232 0.000 1.044 783 V CA 2.350 64.467 62.300 -0.305 0.000 1.036 783 V CB -0.383 31.128 31.823 -0.520 0.000 0.664 783 V HN 0.552 nan 8.190 nan 0.000 0.453 784 D N 0.006 120.280 120.400 -0.209 0.000 2.104 784 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 784 D C 2.103 178.349 176.300 -0.089 0.000 0.994 784 D CA 2.007 55.938 54.000 -0.114 0.000 0.830 784 D CB -0.197 40.562 40.800 -0.067 0.000 0.959 784 D HN 0.485 nan 8.370 nan 0.000 0.452 785 K N 0.693 121.040 120.400 -0.089 0.000 2.097 785 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 785 K C 1.049 177.599 176.600 -0.083 0.000 1.049 785 K CA 0.747 56.992 56.287 -0.071 0.000 0.933 785 K CB 0.097 32.559 32.500 -0.063 0.000 0.717 785 K HN -0.090 nan 8.250 nan 0.000 0.442 789 A N 0.053 122.843 122.820 -0.049 0.000 1.933 789 A HA -0.001 4.318 4.320 -0.000 0.000 0.218 789 A C 2.103 179.660 177.584 -0.046 0.000 1.175 789 A CA 2.806 54.816 52.037 -0.044 0.000 0.628 789 A CB -1.069 17.898 19.000 -0.056 0.000 0.814 789 A HN 0.536 nan 8.150 nan 0.000 0.444 790 T N -0.418 114.097 114.554 -0.065 0.000 2.777 790 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 790 T C 2.275 176.953 174.700 -0.036 0.000 1.040 790 T CA 1.597 63.660 62.100 -0.063 0.000 1.141 790 T CB -0.243 68.575 68.868 -0.085 0.000 0.868 790 T HN 0.463 nan 8.240 nan 0.000 0.444 791 S N 1.168 116.849 115.700 -0.032 0.000 2.382 791 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 791 S C 2.523 177.116 174.600 -0.012 0.000 1.027 791 S CA 0.912 59.100 58.200 -0.019 0.000 0.991 791 S CB -0.446 62.744 63.200 -0.017 0.000 0.823 791 S HN 0.569 nan 8.310 nan 0.000 0.469 792 A N 1.490 124.302 122.820 -0.013 0.000 1.902 792 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 792 A C 2.337 179.922 177.584 0.001 0.000 1.181 792 A CA 1.686 53.720 52.037 -0.005 0.000 0.623 792 A CB -1.028 17.968 19.000 -0.006 0.000 0.818 792 A HN 0.513 nan 8.150 nan 0.000 0.443 793 A N -0.198 122.622 122.820 0.000 0.000 1.933 793 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 793 A C 2.099 179.691 177.584 0.013 0.000 1.175 793 A CA 1.485 53.530 52.037 0.013 0.000 0.628 793 A CB -0.568 18.442 19.000 0.018 0.000 0.814 793 A HN 0.493 nan 8.150 nan 0.000 0.444 794 I N -0.525 120.048 120.570 0.005 0.000 2.315 794 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 794 I C 2.424 178.545 176.117 0.008 0.000 1.117 794 I CA 1.070 62.374 61.300 0.007 0.000 1.404 794 I CB -0.219 37.782 38.000 0.001 0.000 1.071 794 I HN 0.235 nan 8.210 nan 0.000 0.419 795 E N 0.464 120.667 120.200 0.005 0.000 2.077 795 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 795 E C 1.676 178.282 176.600 0.009 0.000 0.989 795 E CA 1.424 57.828 56.400 0.006 0.000 0.800 795 E CB -0.407 29.296 29.700 0.004 0.000 0.746 795 E HN 0.467 nan 8.360 nan 0.000 0.452 796 D N 0.182 120.589 120.400 0.011 0.000 2.144 796 D HA -0.094 4.545 4.640 -0.000 0.000 0.199 796 D C 1.801 178.111 176.300 0.017 0.000 0.984 796 D CA 1.474 55.482 54.000 0.015 0.000 0.834 796 D CB 0.024 40.835 40.800 0.017 0.000 0.955 796 D HN 0.126 nan 8.370 nan 0.000 0.465 797 A N -0.216 122.615 122.820 0.018 0.000 1.902 797 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 797 A C 2.491 180.084 177.584 0.016 0.000 1.181 797 A CA 1.501 53.550 52.037 0.019 0.000 0.623 797 A CB -0.883 18.130 19.000 0.021 0.000 0.818 797 A HN 0.205 nan 8.150 nan 0.000 0.443 798 V N 0.335 120.257 119.914 0.013 0.000 2.255 798 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 798 V C 2.687 178.788 176.094 0.011 0.000 1.051 798 V CA 2.410 64.716 62.300 0.010 0.000 1.018 798 V CB -0.868 30.960 31.823 0.008 0.000 0.641 798 V HN 0.560 nan 8.190 nan 0.000 0.445 799 R N -0.257 120.250 120.500 0.011 0.000 2.083 799 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 799 R C 2.471 178.780 176.300 0.014 0.000 1.137 799 R CA 1.900 58.008 56.100 0.012 0.000 0.951 799 R CB -0.481 29.827 30.300 0.012 0.000 0.851 799 R HN 0.326 nan 8.270 nan 0.000 0.434 800 R N 1.277 121.787 120.500 0.016 0.000 2.081 800 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 800 R C 2.018 178.329 176.300 0.018 0.000 1.131 800 R CA 1.393 57.504 56.100 0.019 0.000 0.960 800 R CB -0.373 29.940 30.300 0.022 0.000 0.856 800 R HN 0.217 nan 8.270 nan 0.000 0.436 801 I N 0.229 120.808 120.570 0.016 0.000 2.286 801 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 801 I C 1.950 178.073 176.117 0.010 0.000 1.104 801 I CA 1.421 62.729 61.300 0.014 0.000 1.397 801 I CB -0.264 37.744 38.000 0.013 0.000 1.072 801 I HN 0.279 nan 8.210 nan 0.000 0.417 802 E N 0.441 120.647 120.200 0.009 0.000 2.110 802 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 802 E C 0.840 177.445 176.600 0.008 0.000 0.988 802 E CA 0.771 57.175 56.400 0.007 0.000 0.804 802 E CB -0.122 29.582 29.700 0.007 0.000 0.745 802 E HN 0.418 nan 8.360 nan 0.000 0.458 807 Q N 1.152 120.962 119.800 0.017 0.000 2.124 807 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 807 Q C 2.087 178.083 176.000 -0.006 0.000 0.977 807 Q CA 2.039 57.887 55.803 0.075 0.000 0.850 807 Q CB -0.069 28.697 28.738 0.047 0.000 0.901 807 Q HN 0.456 nan 8.270 nan 0.000 0.429 808 A N 1.340 124.127 122.820 -0.056 0.000 1.933 808 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 808 A C 1.923 179.445 177.584 -0.105 0.000 1.175 808 A CA 1.223 53.220 52.037 -0.067 0.000 0.628 808 A CB -0.379 18.590 19.000 -0.052 0.000 0.814 808 A HN 0.228 nan 8.150 nan 0.000 0.444 809 R N -1.349 119.029 120.500 -0.203 0.000 2.193 809 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 809 R C 1.501 177.626 176.300 -0.292 0.000 1.110 809 R CA 1.569 57.506 56.100 -0.271 0.000 0.988 809 R CB -0.374 29.704 30.300 -0.371 0.000 0.871 809 R HN 0.794 nan 8.270 nan 0.000 0.458 810 H N -1.321 117.739 119.070 -0.017 0.000 2.582 810 H HA 0.227 4.783 4.556 -0.001 0.000 0.269 810 H C 1.595 176.910 175.328 -0.022 0.000 0.962 810 H CA 0.548 56.587 56.048 -0.017 0.000 1.230 810 H CB 0.570 30.323 29.762 -0.016 0.000 1.445 810 H HN 0.191 nan 8.280 nan 0.000 0.528 811 A N 0.302 123.153 122.820 0.051 0.000 2.220 811 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 811 A C 0.889 178.469 177.584 -0.007 0.000 1.176 811 A CA 0.518 52.561 52.037 0.011 0.000 0.834 811 A CB 0.315 19.298 19.000 -0.028 0.000 0.868 811 A HN 0.331 nan 8.150 nan 0.000 0.488 812 S N -1.608 114.084 115.700 -0.015 0.000 2.688 812 S HA 0.776 5.246 4.470 -0.000 0.000 0.275 812 S C -0.485 174.105 174.600 -0.017 0.000 1.175 812 S CA 0.283 58.475 58.200 -0.013 0.000 0.818 812 S CB 1.285 64.476 63.200 -0.015 0.000 1.157 812 S HN 1.304 nan 8.310 nan 0.000 0.482 813 S N -0.976 114.718 115.700 -0.010 0.000 2.661 813 S HA 0.871 5.341 4.470 -0.000 0.000 0.268 813 S C 0.651 175.248 174.600 -0.006 0.000 1.162 813 S CA -0.083 58.110 58.200 -0.012 0.000 0.817 813 S CB 0.223 63.418 63.200 -0.008 0.000 1.141 813 S HN 2.707 nan 8.310 nan 0.000 0.477 814 G N 0.437 109.232 108.800 -0.007 0.000 2.574 814 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.282 814 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.282 814 G C 0.821 175.719 174.900 -0.004 0.000 1.257 814 G CA 0.458 45.555 45.100 -0.005 0.000 0.956 814 G HN 1.624 nan 8.290 nan 0.000 0.560 815 V N 1.455 121.368 119.914 -0.002 0.000 2.282 815 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 815 V C 2.945 179.042 176.094 0.004 0.000 1.057 815 V CA 3.316 65.615 62.300 -0.002 0.000 1.032 815 V CB -0.721 31.101 31.823 -0.002 0.000 0.645 815 V HN 0.818 nan 8.190 nan 0.000 0.447 816 K N -0.435 119.974 120.400 0.015 0.000 2.032 816 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 816 K C 2.185 178.800 176.600 0.025 0.000 1.048 816 K CA 2.068 58.375 56.287 0.033 0.000 0.927 816 K CB -0.317 32.204 32.500 0.035 0.000 0.712 816 K HN 0.333 nan 8.250 nan 0.000 0.441 817 L N 1.872 123.098 121.223 0.006 0.000 2.012 817 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 817 L C 2.255 179.121 176.870 -0.006 0.000 1.073 817 L CA 2.121 56.957 54.840 -0.007 0.000 0.748 817 L CB -0.767 41.279 42.059 -0.021 0.000 0.891 817 L HN 0.292 nan 8.230 nan 0.000 0.431 818 E N -0.502 119.694 120.200 -0.008 0.000 2.058 818 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 818 E C 2.144 178.739 176.600 -0.010 0.000 0.997 818 E CA 2.246 58.639 56.400 -0.011 0.000 0.801 818 E CB -0.487 29.206 29.700 -0.013 0.000 0.746 818 E HN 0.480 nan 8.360 nan 0.000 0.450 819 V N -0.566 119.343 119.914 -0.008 0.000 2.427 819 V HA -0.142 3.977 4.120 -0.000 0.000 0.248 819 V C 1.804 177.900 176.094 0.004 0.000 1.051 819 V CA 1.954 64.243 62.300 -0.018 0.000 1.048 819 V CB -0.794 31.003 31.823 -0.044 0.000 0.666 819 V HN 0.113 nan 8.190 nan 0.000 0.456 820 N N 0.585 119.307 118.700 0.037 0.000 2.244 820 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 820 N C 1.873 177.400 175.510 0.029 0.000 1.016 820 N CA 1.549 54.637 53.050 0.063 0.000 0.866 820 N CB -0.327 38.202 38.487 0.070 0.000 0.980 820 N HN 0.595 nan 8.380 nan 0.000 0.430 821 E N 0.661 120.865 120.200 0.007 0.000 2.072 821 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 821 E C 1.963 178.561 176.600 -0.002 0.000 0.982 821 E CA 0.364 56.762 56.400 -0.004 0.000 0.803 821 E CB -0.087 29.604 29.700 -0.014 0.000 0.755 821 E HN 0.369 nan 8.360 nan 0.000 0.453 822 R N 0.719 121.216 120.500 -0.005 0.000 2.081 822 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 822 R C 2.431 178.728 176.300 -0.005 0.000 1.131 822 R CA 1.051 57.146 56.100 -0.009 0.000 0.960 822 R CB -0.227 30.062 30.300 -0.018 0.000 0.856 822 R HN 0.112 nan 8.270 nan 0.000 0.436 823 I N 0.811 121.384 120.570 0.004 0.000 2.202 823 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 823 I C 2.218 178.347 176.117 0.019 0.000 1.091 823 I CA 1.129 62.439 61.300 0.016 0.000 1.368 823 I CB -0.177 37.855 38.000 0.054 0.000 1.058 823 I HN 0.222 nan 8.210 nan 0.000 0.410 824 L N 0.370 121.606 121.223 0.021 0.000 2.079 824 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 824 L C 2.318 179.192 176.870 0.007 0.000 1.081 824 L CA 1.182 56.031 54.840 0.015 0.000 0.752 824 L CB -0.757 41.308 42.059 0.010 0.000 0.896 824 L HN 0.354 nan 8.230 nan 0.000 0.433 825 N N -0.674 118.027 118.700 0.002 0.000 2.106 825 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 825 N C 2.109 177.619 175.510 -0.001 0.000 1.029 825 N CA 1.635 54.684 53.050 -0.001 0.000 0.848 825 N CB -0.178 38.306 38.487 -0.004 0.000 1.007 825 N HN 0.174 nan 8.380 nan 0.000 0.423 826 S N 0.367 116.066 115.700 -0.002 0.000 2.370 826 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 826 S C 2.339 176.939 174.600 -0.001 0.000 1.033 826 S CA 1.102 59.300 58.200 -0.004 0.000 1.011 826 S CB -0.429 62.767 63.200 -0.008 0.000 0.852 826 S HN 0.431 nan 8.310 nan 0.000 0.457 827 C N 1.087 120.389 119.300 0.003 0.000 2.425 827 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 827 C C 2.852 177.845 174.990 0.005 0.000 1.280 827 C CA 1.377 60.398 59.018 0.005 0.000 1.744 827 C CB -1.836 25.911 27.740 0.011 0.000 1.989 827 C HN 0.664 nan 8.230 nan 0.000 0.491 828 T N 0.813 115.370 114.554 0.005 0.000 2.777 828 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 828 T C 1.295 175.997 174.700 0.003 0.000 1.040 828 T CA 1.685 63.788 62.100 0.004 0.000 1.141 828 T CB -0.393 68.477 68.868 0.003 0.000 0.868 828 T HN 0.519 nan 8.240 nan 0.000 0.444 829 D N 0.858 121.258 120.400 0.001 0.000 2.144 829 D HA 0.003 4.643 4.640 -0.000 0.000 0.199 829 D C 1.164 177.465 176.300 0.001 0.000 0.984 829 D CA 0.309 54.309 54.000 0.000 0.000 0.834 829 D CB -0.640 40.159 40.800 -0.001 0.000 0.955 829 D HN 0.250 nan 8.370 nan 0.000 0.465 833 A N 1.667 124.488 122.820 0.002 0.000 1.930 833 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 833 A C 1.980 179.566 177.584 0.003 0.000 1.175 833 A CA 1.266 53.304 52.037 0.002 0.000 0.627 833 A CB -0.539 18.463 19.000 0.003 0.000 0.815 833 A HN 0.220 nan 8.150 nan 0.000 0.443 834 I N -0.960 119.612 120.570 0.004 0.000 2.394 834 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 834 I C 2.652 178.770 176.117 0.002 0.000 1.136 834 I CA 1.494 62.797 61.300 0.005 0.000 1.425 834 I CB -0.284 37.720 38.000 0.007 0.000 1.079 834 I HN 0.406 nan 8.210 nan 0.000 0.425 835 R N 1.060 121.560 120.500 0.001 0.000 2.073 835 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 835 R C 2.291 178.590 176.300 -0.001 0.000 1.134 835 R CA 1.593 57.693 56.100 -0.001 0.000 0.952 835 R CB -0.196 30.104 30.300 0.000 0.000 0.850 835 R HN 0.156 nan 8.270 nan 0.000 0.433 836 L N 1.066 122.289 121.223 -0.001 0.000 2.046 836 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 836 L C 2.377 179.248 176.870 0.000 0.000 1.077 836 L CA 1.448 56.287 54.840 -0.001 0.000 0.747 836 L CB -0.686 41.370 42.059 -0.004 0.000 0.896 836 L HN 0.318 nan 8.230 nan 0.000 0.432 837 L N -1.486 119.738 121.223 0.002 0.000 2.012 837 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 837 L C 2.353 179.226 176.870 0.006 0.000 1.073 837 L CA 1.275 56.118 54.840 0.005 0.000 0.748 837 L CB -0.179 41.885 42.059 0.007 0.000 0.891 837 L HN 0.039 nan 8.230 nan 0.000 0.431 838 V N -0.381 119.533 119.914 0.000 0.000 2.343 838 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 838 V C 2.535 178.630 176.094 0.000 0.000 1.051 838 V CA 2.315 64.612 62.300 -0.005 0.000 1.036 838 V CB -0.803 31.012 31.823 -0.013 0.000 0.654 838 V HN 0.548 nan 8.190 nan 0.000 0.451 839 T N -0.545 114.010 114.554 0.002 0.000 2.746 839 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 839 T C 1.937 176.646 174.700 0.016 0.000 1.039 839 T CA 2.056 64.160 62.100 0.007 0.000 1.142 839 T CB -0.337 68.534 68.868 0.005 0.000 0.866 839 T HN 0.541 nan 8.240 nan 0.000 0.444 840 T N 1.183 115.747 114.554 0.016 0.000 2.867 840 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 840 T C 2.294 177.019 174.700 0.042 0.000 1.057 840 T CA 1.220 63.335 62.100 0.026 0.000 1.136 840 T CB -0.329 68.549 68.868 0.016 0.000 0.874 840 T HN 0.333 nan 8.240 nan 0.000 0.466 841 S N 0.560 116.281 115.700 0.035 0.000 2.368 841 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 841 S C 2.233 176.866 174.600 0.055 0.000 1.029 841 S CA 1.608 59.835 58.200 0.045 0.000 0.988 841 S CB -0.660 62.553 63.200 0.022 0.000 0.838 841 S HN 0.495 nan 8.310 nan 0.000 0.462 842 T N 1.343 115.919 114.554 0.036 0.000 2.833 842 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 842 T C 2.035 176.776 174.700 0.067 0.000 1.054 842 T CA 1.529 63.654 62.100 0.043 0.000 1.135 842 T CB -0.375 68.507 68.868 0.022 0.000 0.869 842 T HN 0.394 nan 8.240 nan 0.000 0.466 843 S N 1.200 116.937 115.700 0.061 0.000 2.371 843 S HA 0.009 4.478 4.470 -0.000 0.000 0.224 843 S C 1.894 176.547 174.600 0.088 0.000 1.029 843 S CA 0.498 58.738 58.200 0.067 0.000 0.978 843 S CB -0.404 62.833 63.200 0.061 0.000 0.833 843 S HN 0.276 nan 8.310 nan 0.000 0.466 844 L N 2.078 123.363 121.223 0.103 0.000 2.046 844 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 844 L C 2.146 179.120 176.870 0.173 0.000 1.077 844 L CA 1.763 56.678 54.840 0.125 0.000 0.747 844 L CB -0.904 41.233 42.059 0.131 0.000 0.896 844 L HN 0.267 nan 8.230 nan 0.000 0.432 845 Q N -0.472 119.458 119.800 0.217 0.000 2.020 845 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 845 Q C 2.215 178.376 176.000 0.268 0.000 0.982 845 Q CA 2.083 58.103 55.803 0.361 0.000 0.838 845 Q CB -0.232 28.655 28.738 0.248 0.000 0.899 845 Q HN 0.492 nan 8.270 nan 0.000 0.423 846 K N 0.319 120.809 120.400 0.149 0.000 2.209 846 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 846 K C 2.035 178.629 176.600 -0.010 0.000 1.048 846 K CA 0.736 57.063 56.287 0.067 0.000 0.940 846 K CB 0.068 32.603 32.500 0.059 0.000 0.729 846 K HN 0.129 nan 8.250 nan 0.000 0.451 847 E N 1.189 121.398 120.200 0.015 0.000 2.072 847 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 847 E C 1.906 178.451 176.600 -0.091 0.000 0.982 847 E CA 0.914 57.299 56.400 -0.025 0.000 0.803 847 E CB -0.001 29.708 29.700 0.015 0.000 0.755 847 E HN 0.285 nan 8.360 nan 0.000 0.453 848 I N 0.223 120.747 120.570 -0.076 0.000 2.226 848 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 848 I C 2.445 178.266 176.117 -0.493 0.000 1.100 848 I CA 0.665 61.845 61.300 -0.200 0.000 1.374 848 I CB -0.189 37.703 38.000 -0.180 0.000 1.057 848 I HN -0.043 nan 8.210 nan 0.000 0.413 849 V N 0.456 120.050 119.914 -0.533 0.000 2.295 849 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 849 V C 2.503 178.147 176.094 -0.749 0.000 1.049 849 V CA 1.730 63.410 62.300 -1.034 0.000 1.024 849 V CB -0.580 30.890 31.823 -0.589 0.000 0.648 849 V HN 0.380 nan 8.190 nan 0.000 0.447 850 E N 0.251 120.225 120.200 -0.376 0.000 2.072 850 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 850 E C 2.397 178.872 176.600 -0.210 0.000 0.985 850 E CA 1.497 57.754 56.400 -0.238 0.000 0.801 850 E CB -0.387 29.233 29.700 -0.134 0.000 0.750 850 E HN 0.538 nan 8.360 nan 0.000 0.452 851 S N -0.461 115.115 115.700 -0.207 0.000 2.522 851 S HA 0.034 4.503 4.470 -0.000 0.000 0.227 851 S C 1.626 176.142 174.600 -0.139 0.000 0.986 851 S CA 0.781 58.895 58.200 -0.144 0.000 0.929 851 S CB 0.289 63.425 63.200 -0.107 0.000 0.769 851 S HN 0.387 nan 8.310 nan 0.000 0.529 852 G N 1.507 110.168 108.800 -0.230 0.000 2.944 852 G HA2 0.050 4.010 3.960 -0.000 0.000 0.223 852 G HA3 0.050 4.010 3.960 -0.000 0.000 0.223 852 G C 1.213 176.142 174.900 0.048 0.000 1.071 852 G CA -0.303 44.756 45.100 -0.068 0.000 0.806 852 G HN 0.507 nan 8.290 nan 0.000 0.538 853 R N 0.300 120.720 120.500 -0.133 0.000 2.115 853 R HA 0.318 4.658 4.340 -0.000 0.000 0.226 853 R C 1.793 178.130 176.300 0.062 0.000 1.100 853 R CA 1.126 57.270 56.100 0.074 0.000 0.980 853 R CB -0.628 29.632 30.300 -0.067 0.000 0.875 853 R HN 0.397 nan 8.270 nan 0.000 0.445 854 G N 0.921 109.721 108.800 0.001 0.000 2.596 854 G HA2 -0.453 3.506 3.960 -0.000 0.000 0.304 854 G HA3 -0.453 3.506 3.960 -0.000 0.000 0.304 854 G C 0.870 175.775 174.900 0.008 0.000 1.189 854 G CA 0.875 45.979 45.100 0.005 0.000 0.986 854 G HN 0.681 nan 8.290 nan 0.000 0.548 855 A N 0.724 123.554 122.820 0.017 0.000 2.238 855 A HA 0.719 5.039 4.320 -0.000 0.000 0.208 855 A C 1.399 178.998 177.584 0.026 0.000 1.177 855 A CA 1.790 53.836 52.037 0.016 0.000 0.804 855 A CB -0.666 18.342 19.000 0.013 0.000 0.823 855 A HN 2.255 nan 8.150 nan 0.000 0.482 856 A N 0.106 122.951 122.820 0.042 0.000 2.279 856 A HA 0.590 4.910 4.320 -0.000 0.000 0.303 856 A C 0.828 178.446 177.584 0.056 0.000 1.108 856 A CA 0.238 52.310 52.037 0.058 0.000 0.830 856 A CB 0.019 19.073 19.000 0.089 0.000 1.106 856 A HN 0.592 nan 8.150 nan 0.000 0.493 857 T N -0.745 113.847 114.554 0.063 0.000 2.788 857 T HA 0.234 4.584 4.350 -0.000 0.000 0.280 857 T C 0.894 175.645 174.700 0.085 0.000 0.984 857 T CA -0.060 62.078 62.100 0.062 0.000 0.972 857 T CB 0.489 69.398 68.868 0.068 0.000 1.039 857 T HN 0.633 nan 8.240 nan 0.000 0.530 858 Q N -0.272 119.574 119.800 0.076 0.000 2.124 858 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 858 Q C 2.466 178.598 176.000 0.221 0.000 0.977 858 Q CA 1.647 57.487 55.803 0.062 0.000 0.850 858 Q CB -0.226 28.579 28.738 0.113 0.000 0.901 858 Q HN 0.855 nan 8.270 nan 0.000 0.429 859 Q N 1.226 121.185 119.800 0.265 0.000 2.045 859 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 859 Q C 1.681 177.826 176.000 0.242 0.000 0.991 859 Q CA 1.823 57.801 55.803 0.292 0.000 0.851 859 Q CB 0.047 28.885 28.738 0.166 0.000 0.911 859 Q HN 0.432 nan 8.270 nan 0.000 0.418 860 E N -0.363 119.934 120.200 0.162 0.000 2.153 860 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 860 E C 1.797 178.465 176.600 0.112 0.000 0.988 860 E CA 1.022 57.492 56.400 0.116 0.000 0.811 860 E CB -0.295 29.456 29.700 0.084 0.000 0.746 860 E HN 0.396 nan 8.360 nan 0.000 0.466 861 F N 0.705 120.653 119.950 -0.003 0.000 2.113 861 F HA -0.229 4.296 4.527 -0.003 0.000 0.297 861 F C 1.868 177.678 175.800 0.016 0.000 1.103 861 F CA 1.345 59.310 58.000 -0.058 0.000 1.248 861 F CB -0.158 38.731 39.000 -0.185 0.000 0.999 861 F HN -0.083 nan 8.300 nan 0.000 0.475 862 Y N 0.406 120.885 120.300 0.298 0.000 2.145 862 Y HA -0.177 4.380 4.550 0.011 0.000 0.286 862 Y C 2.666 178.606 175.900 0.066 0.000 1.145 862 Y CA 1.341 59.579 58.100 0.230 0.000 1.148 862 Y CB -1.465 37.113 38.460 0.196 0.000 0.981 862 Y HN 0.144 nan 8.280 nan 0.000 0.507 863 A N -0.137 122.809 122.820 0.210 0.000 1.940 863 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 863 A C 2.144 179.740 177.584 0.020 0.000 1.176 863 A CA 2.061 54.156 52.037 0.097 0.000 0.631 863 A CB -0.619 18.428 19.000 0.078 0.000 0.814 863 A HN 0.316 nan 8.150 nan 0.000 0.446 864 K N 0.344 120.713 120.400 -0.052 0.000 2.283 864 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 864 K C 0.191 176.686 176.600 -0.175 0.000 1.048 864 K CA 1.139 57.346 56.287 -0.134 0.000 0.948 864 K CB -0.070 32.301 32.500 -0.215 0.000 0.742 864 K HN 0.484 nan 8.250 nan 0.000 0.458 865 N N 0.139 118.741 118.700 -0.163 0.000 2.598 865 N HA 0.012 4.752 4.740 -0.000 0.000 0.309 865 N C 0.133 175.718 175.510 0.124 0.000 1.645 865 N CA 0.384 53.392 53.050 -0.069 0.000 0.936 865 N CB 1.166 39.544 38.487 -0.181 0.000 1.323 865 N HN 0.196 nan 8.380 nan 0.000 0.497 866 S N 0.796 116.540 115.700 0.073 0.000 2.380 866 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 866 S C 1.861 176.517 174.600 0.093 0.000 1.043 866 S CA 0.887 59.136 58.200 0.083 0.000 1.038 866 S CB -0.087 63.138 63.200 0.043 0.000 0.872 866 S HN 0.384 nan 8.310 nan 0.000 0.456 867 R N -0.532 120.028 120.500 0.100 0.000 2.066 867 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 867 R C 2.162 178.557 176.300 0.158 0.000 1.131 867 R CA 1.547 57.707 56.100 0.101 0.000 0.955 867 R CB -0.598 29.756 30.300 0.091 0.000 0.851 867 R HN 0.647 nan 8.270 nan 0.000 0.432 868 W N 1.926 123.239 121.300 0.023 0.000 2.333 868 W HA -0.192 4.475 4.660 0.013 0.000 0.316 868 W C 1.924 178.487 176.519 0.073 0.000 1.215 868 W CA 1.976 59.351 57.345 0.050 0.000 1.278 868 W CB -0.700 28.801 29.460 0.069 0.000 1.154 868 W HN -0.069 nan 8.180 nan 0.000 0.486 869 T N 0.818 115.420 114.554 0.081 0.000 2.720 869 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 869 T C 1.438 176.034 174.700 -0.173 0.000 1.037 869 T CA 2.077 64.099 62.100 -0.130 0.000 1.144 869 T CB -0.417 68.501 68.868 0.083 0.000 0.864 869 T HN 0.327 nan 8.240 nan 0.000 0.444 870 E N 0.459 120.615 120.200 -0.075 0.000 2.110 870 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 870 E C 2.549 179.085 176.600 -0.106 0.000 0.988 870 E CA 0.830 57.182 56.400 -0.080 0.000 0.804 870 E CB -0.337 29.345 29.700 -0.031 0.000 0.745 870 E HN 0.552 nan 8.360 nan 0.000 0.458 871 G N 1.008 109.746 108.800 -0.103 0.000 2.422 871 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 871 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 871 G C 1.547 176.343 174.900 -0.173 0.000 1.140 871 G CA 0.279 45.318 45.100 -0.102 0.000 0.775 871 G HN 0.070 nan 8.290 nan 0.000 0.545 872 L N 0.018 121.065 121.223 -0.292 0.000 2.027 872 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 872 L C 2.821 179.550 176.870 -0.236 0.000 1.074 872 L CA 0.652 55.302 54.840 -0.317 0.000 0.745 872 L CB -0.439 41.329 42.059 -0.485 0.000 0.898 872 L HN 0.154 nan 8.230 nan 0.000 0.433 873 I N -0.481 119.951 120.570 -0.230 0.000 2.163 873 I HA -0.344 3.825 4.170 -0.000 0.000 0.243 873 I C 2.916 178.913 176.117 -0.200 0.000 1.085 873 I CA 1.629 62.806 61.300 -0.205 0.000 1.347 873 I CB -0.335 37.557 38.000 -0.180 0.000 1.044 873 I HN 0.271 nan 8.210 nan 0.000 0.408 874 S N 0.628 116.227 115.700 -0.168 0.000 2.348 874 S HA -0.173 4.296 4.470 -0.000 0.000 0.221 874 S C 2.229 176.729 174.600 -0.168 0.000 1.033 874 S CA 1.447 59.552 58.200 -0.158 0.000 1.010 874 S CB -0.269 62.873 63.200 -0.096 0.000 0.891 874 S HN 0.450 nan 8.310 nan 0.000 0.442 875 A N 0.447 123.187 122.820 -0.133 0.000 1.933 875 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 875 A C 2.443 179.945 177.584 -0.137 0.000 1.175 875 A CA 2.075 54.047 52.037 -0.109 0.000 0.628 875 A CB -1.340 17.614 19.000 -0.078 0.000 0.814 875 A HN 0.613 nan 8.150 nan 0.000 0.444 876 S N -0.496 115.104 115.700 -0.166 0.000 2.355 876 S HA -0.191 4.278 4.470 -0.000 0.000 0.222 876 S C 2.170 176.625 174.600 -0.242 0.000 1.031 876 S CA 2.000 60.097 58.200 -0.171 0.000 0.993 876 S CB -0.283 62.815 63.200 -0.170 0.000 0.859 876 S HN 0.473 nan 8.310 nan 0.000 0.453 877 K N 1.878 122.073 120.400 -0.341 0.000 2.063 877 K HA 0.074 4.394 4.320 -0.000 0.000 0.208 877 K C 1.970 178.157 176.600 -0.689 0.000 1.048 877 K CA 1.829 57.761 56.287 -0.592 0.000 0.928 877 K CB -1.137 30.923 32.500 -0.733 0.000 0.713 877 K HN 0.345 nan 8.250 nan 0.000 0.442 878 A N -0.067 122.498 122.820 -0.425 0.000 1.972 878 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 878 A C 2.332 179.890 177.584 -0.043 0.000 1.169 878 A CA 1.715 53.657 52.037 -0.158 0.000 0.635 878 A CB -0.611 18.372 19.000 -0.028 0.000 0.810 878 A HN 0.136 nan 8.150 nan 0.000 0.446 879 V N -0.225 119.637 119.914 -0.087 0.000 2.358 879 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 879 V C 2.805 178.889 176.094 -0.018 0.000 1.047 879 V CA 1.887 64.167 62.300 -0.033 0.000 1.035 879 V CB -1.333 30.462 31.823 -0.046 0.000 0.658 879 V HN 0.600 nan 8.190 nan 0.000 0.452 880 G N -1.051 107.700 108.800 -0.083 0.000 2.421 880 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 880 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 880 G C 1.299 176.260 174.900 0.101 0.000 1.171 880 G CA 0.717 45.794 45.100 -0.039 0.000 0.775 880 G HN 0.495 nan 8.290 nan 0.000 0.543 881 W N 1.301 122.596 121.300 -0.008 0.000 2.363 881 W HA 0.051 4.700 4.660 -0.018 0.000 0.296 881 W C 2.675 179.193 176.519 -0.003 0.000 1.212 881 W CA 0.604 57.946 57.345 -0.006 0.000 1.260 881 W CB -1.196 28.260 29.460 -0.006 0.000 1.131 881 W HN 0.250 nan 8.180 nan 0.000 0.530 882 G N 0.242 109.176 108.800 0.224 0.000 2.422 882 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 882 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 882 G C 1.781 176.736 174.900 0.092 0.000 1.146 882 G CA 1.705 46.884 45.100 0.132 0.000 0.769 882 G HN 0.255 nan 8.290 nan 0.000 0.547 883 A N 0.020 122.889 122.820 0.082 0.000 1.929 883 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 883 A C 2.507 180.129 177.584 0.063 0.000 1.176 883 A CA 2.260 54.332 52.037 0.058 0.000 0.628 883 A CB -0.737 18.288 19.000 0.042 0.000 0.816 883 A HN 0.275 nan 8.150 nan 0.000 0.444 884 T N 0.051 114.658 114.554 0.089 0.000 2.777 884 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 884 T C 2.079 176.809 174.700 0.051 0.000 1.040 884 T CA 1.740 63.885 62.100 0.076 0.000 1.141 884 T CB -0.221 68.712 68.868 0.109 0.000 0.868 884 T HN 0.611 nan 8.240 nan 0.000 0.444 885 Q N 0.184 120.019 119.800 0.057 0.000 2.079 885 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 885 Q C 2.367 178.383 176.000 0.027 0.000 0.974 885 Q CA 0.975 56.797 55.803 0.030 0.000 0.840 885 Q CB -0.294 28.465 28.738 0.034 0.000 0.898 885 Q HN 0.407 nan 8.270 nan 0.000 0.430 886 L N 0.155 121.398 121.223 0.035 0.000 2.046 886 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 886 L C 2.146 179.030 176.870 0.022 0.000 1.077 886 L CA 0.911 55.766 54.840 0.026 0.000 0.747 886 L CB -0.118 41.956 42.059 0.026 0.000 0.896 886 L HN 0.018 nan 8.230 nan 0.000 0.432 887 V N -0.133 119.796 119.914 0.026 0.000 2.343 887 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 887 V C 2.546 178.654 176.094 0.023 0.000 1.051 887 V CA 1.992 64.307 62.300 0.025 0.000 1.036 887 V CB -0.608 31.231 31.823 0.028 0.000 0.654 887 V HN 0.530 nan 8.190 nan 0.000 0.451 888 E N 0.810 121.022 120.200 0.019 0.000 2.077 888 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 888 E C 2.119 178.724 176.600 0.009 0.000 0.989 888 E CA 1.722 58.128 56.400 0.011 0.000 0.800 888 E CB -0.504 29.195 29.700 -0.002 0.000 0.746 888 E HN 0.511 nan 8.360 nan 0.000 0.452 889 A N 0.643 123.466 122.820 0.005 0.000 1.930 889 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 889 A C 2.422 180.003 177.584 -0.004 0.000 1.175 889 A CA 1.977 54.012 52.037 -0.002 0.000 0.627 889 A CB -0.950 18.052 19.000 0.003 0.000 0.815 889 A HN 0.384 nan 8.150 nan 0.000 0.443 890 A N 0.088 122.914 122.820 0.009 0.000 1.873 890 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 890 A C 1.815 179.404 177.584 0.008 0.000 1.186 890 A CA 2.089 54.132 52.037 0.011 0.000 0.616 890 A CB -0.811 18.202 19.000 0.021 0.000 0.823 890 A HN 0.594 nan 8.150 nan 0.000 0.442 891 D N -0.611 119.807 120.400 0.030 0.000 2.106 891 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 891 D C 1.906 178.278 176.300 0.120 0.000 0.997 891 D CA 1.685 55.725 54.000 0.067 0.000 0.834 891 D CB 0.045 40.901 40.800 0.094 0.000 0.956 891 D HN 0.153 nan 8.370 nan 0.000 0.448 892 K N 0.161 120.627 120.400 0.110 0.000 2.063 892 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 892 K C 2.155 178.765 176.600 0.017 0.000 1.048 892 K CA 0.571 56.930 56.287 0.121 0.000 0.928 892 K CB -0.960 31.553 32.500 0.022 0.000 0.713 892 K HN 0.235 nan 8.250 nan 0.000 0.442 893 V N 0.622 120.479 119.914 -0.094 0.000 2.788 893 V HA -0.093 4.027 4.120 -0.000 0.000 0.251 893 V C 1.988 177.941 176.094 -0.236 0.000 1.068 893 V CA 0.828 62.972 62.300 -0.260 0.000 1.090 893 V CB 0.239 31.754 31.823 -0.512 0.000 0.710 893 V HN -0.030 nan 8.190 nan 0.000 0.467 894 V N -0.195 119.643 119.914 -0.127 0.000 2.446 894 V HA 0.006 4.125 4.120 -0.000 0.000 0.244 894 V C 2.006 178.029 176.094 -0.118 0.000 1.039 894 V CA 1.745 63.996 62.300 -0.082 0.000 1.045 894 V CB -0.099 31.705 31.823 -0.031 0.000 0.681 894 V HN 0.448 nan 8.190 nan 0.000 0.459 895 L N -1.794 119.316 121.223 -0.188 0.000 2.590 895 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 895 L C 1.343 177.806 176.870 -0.678 0.000 1.099 895 L CA 0.173 54.772 54.840 -0.403 0.000 0.872 895 L CB -0.063 41.709 42.059 -0.478 0.000 1.088 895 L HN 0.419 nan 8.230 nan 0.000 0.479 896 H N -0.977 118.065 119.070 -0.047 0.000 4.179 896 H HA 0.300 4.855 4.556 -0.001 0.000 0.413 896 H C 0.284 175.575 175.328 -0.062 0.000 1.368 896 H CA 0.418 56.439 56.048 -0.045 0.000 1.046 896 H CB 0.538 30.275 29.762 -0.041 0.000 0.902 896 H HN -0.161 nan 8.280 nan 0.000 0.774 897 T N -0.852 113.760 114.554 0.096 0.000 3.355 897 T HA 0.401 4.750 4.350 -0.000 0.000 0.276 897 T C 0.659 175.339 174.700 -0.032 0.000 1.003 897 T CA -0.247 61.855 62.100 0.004 0.000 0.943 897 T CB -0.433 68.441 68.868 0.009 0.000 1.158 897 T HN 0.609 nan 8.240 nan 0.000 0.513 898 G N 1.124 109.893 108.800 -0.052 0.000 2.621 898 G HA2 0.527 4.487 3.960 -0.000 0.000 0.271 898 G HA3 0.527 4.487 3.960 -0.000 0.000 0.271 898 G C -0.623 174.192 174.900 -0.143 0.000 1.236 898 G CA -0.955 44.098 45.100 -0.079 0.000 0.958 898 G HN 0.511 nan 8.290 nan 0.000 0.512 899 K N -0.982 119.351 120.400 -0.111 0.000 2.123 899 K HA 0.295 4.615 4.320 -0.000 0.000 0.259 899 K C 0.167 176.703 176.600 -0.107 0.000 0.960 899 K CA -0.659 55.568 56.287 -0.099 0.000 0.872 899 K CB 1.780 34.270 32.500 -0.016 0.000 1.079 899 K HN 0.455 nan 8.250 nan 0.000 0.440 900 Y N 1.416 121.720 120.300 0.007 0.000 2.293 900 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 900 Y C 1.650 177.551 175.900 0.002 0.000 1.137 900 Y CA 1.322 59.423 58.100 0.002 0.000 1.202 900 Y CB -0.014 38.446 38.460 0.000 0.000 0.990 900 Y HN 0.702 nan 8.280 nan 0.000 0.537 901 E N -0.152 120.139 120.200 0.152 0.000 2.171 901 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 901 E C 2.003 178.644 176.600 0.068 0.000 0.997 901 E CA 1.449 57.907 56.400 0.096 0.000 0.810 901 E CB -0.116 29.627 29.700 0.072 0.000 0.738 901 E HN 0.318 nan 8.360 nan 0.000 0.467 902 E N 0.022 120.249 120.200 0.045 0.000 2.107 902 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 902 E C 1.691 178.307 176.600 0.028 0.000 0.982 902 E CA 0.404 56.820 56.400 0.027 0.000 0.809 902 E CB -0.161 29.540 29.700 0.003 0.000 0.756 902 E HN 0.204 nan 8.360 nan 0.000 0.459 903 L N 0.246 121.492 121.223 0.038 0.000 2.093 903 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 903 L C 2.035 178.909 176.870 0.006 0.000 1.085 903 L CA 1.453 56.314 54.840 0.035 0.000 0.755 903 L CB -0.415 41.690 42.059 0.077 0.000 0.904 903 L HN 0.230 nan 8.230 nan 0.000 0.435 904 I N -1.808 118.770 120.570 0.013 0.000 2.179 904 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 904 I C 2.298 178.371 176.117 -0.074 0.000 1.088 904 I CA 1.187 62.450 61.300 -0.061 0.000 1.357 904 I CB -0.298 37.703 38.000 0.003 0.000 1.051 904 I HN 0.044 nan 8.210 nan 0.000 0.409 905 V N 0.142 120.085 119.914 0.047 0.000 2.343 905 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 905 V C 2.513 178.649 176.094 0.071 0.000 1.051 905 V CA 1.835 64.200 62.300 0.109 0.000 1.036 905 V CB -0.653 31.222 31.823 0.088 0.000 0.654 905 V HN 0.574 nan 8.190 nan 0.000 0.451 906 C N -0.367 118.952 119.300 0.032 0.000 2.432 906 C HA -0.096 4.364 4.460 -0.000 0.000 0.280 906 C C 3.086 178.084 174.990 0.013 0.000 1.353 906 C CA 1.184 60.221 59.018 0.030 0.000 1.766 906 C CB -1.103 26.651 27.740 0.023 0.000 1.924 906 C HN 0.597 nan 8.230 nan 0.000 0.509 907 S N -0.390 115.283 115.700 -0.046 0.000 2.368 907 S HA -0.130 4.339 4.470 -0.000 0.000 0.224 907 S C 1.706 176.268 174.600 -0.063 0.000 1.029 907 S CA 1.083 59.233 58.200 -0.085 0.000 0.988 907 S CB -0.412 62.688 63.200 -0.167 0.000 0.838 907 S HN 0.670 nan 8.310 nan 0.000 0.462 908 H N 1.582 120.669 119.070 0.027 0.000 2.321 908 H HA 0.023 4.578 4.556 -0.001 0.000 0.300 908 H C 2.180 177.524 175.328 0.027 0.000 1.087 908 H CA 1.324 57.387 56.048 0.025 0.000 1.319 908 H CB -0.408 29.368 29.762 0.023 0.000 1.379 908 H HN 0.532 nan 8.280 nan 0.000 0.501 909 E N 0.268 120.562 120.200 0.156 0.000 2.110 909 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 909 E C 2.303 178.953 176.600 0.082 0.000 0.988 909 E CA 0.605 57.069 56.400 0.106 0.000 0.804 909 E CB -0.058 29.695 29.700 0.089 0.000 0.745 909 E HN 0.357 nan 8.360 nan 0.000 0.458 910 I N 0.584 121.195 120.570 0.068 0.000 2.394 910 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 910 I C 2.246 178.392 176.117 0.049 0.000 1.136 910 I CA 0.727 62.060 61.300 0.054 0.000 1.425 910 I CB 0.001 38.026 38.000 0.041 0.000 1.079 910 I HN 0.024 nan 8.210 nan 0.000 0.425 911 A N 0.578 123.432 122.820 0.056 0.000 1.930 911 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 911 A C 2.437 180.053 177.584 0.054 0.000 1.175 911 A CA 1.516 53.586 52.037 0.055 0.000 0.627 911 A CB -0.801 18.241 19.000 0.070 0.000 0.815 911 A HN 0.522 nan 8.150 nan 0.000 0.443 912 A N -0.600 122.258 122.820 0.064 0.000 1.930 912 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 912 A C 2.407 180.016 177.584 0.041 0.000 1.175 912 A CA 1.890 53.957 52.037 0.051 0.000 0.627 912 A CB -0.727 18.305 19.000 0.054 0.000 0.815 912 A HN 0.432 nan 8.150 nan 0.000 0.443 913 S N -0.080 115.646 115.700 0.044 0.000 2.368 913 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 913 S C 2.234 176.843 174.600 0.016 0.000 1.030 913 S CA 1.945 60.164 58.200 0.031 0.000 0.999 913 S CB -0.641 62.582 63.200 0.038 0.000 0.844 913 S HN 0.898 nan 8.310 nan 0.000 0.459 914 T N 1.075 115.641 114.554 0.020 0.000 2.821 914 T HA 0.068 4.418 4.350 -0.000 0.000 0.267 914 T C 1.958 176.668 174.700 0.016 0.000 1.046 914 T CA 1.045 63.152 62.100 0.012 0.000 1.139 914 T CB -0.595 68.283 68.868 0.015 0.000 0.871 914 T HN 0.328 nan 8.240 nan 0.000 0.454 915 A N 1.449 124.282 122.820 0.023 0.000 1.940 915 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 915 A C 2.416 180.013 177.584 0.022 0.000 1.176 915 A CA 2.005 54.056 52.037 0.024 0.000 0.631 915 A CB -0.927 18.090 19.000 0.028 0.000 0.814 915 A HN 0.525 nan 8.150 nan 0.000 0.446 916 Q N -0.775 119.036 119.800 0.018 0.000 2.172 916 Q HA -0.041 4.298 4.340 -0.000 0.000 0.200 916 Q C 1.770 177.774 176.000 0.006 0.000 0.964 916 Q CA 1.331 57.143 55.803 0.014 0.000 0.855 916 Q CB -0.462 28.283 28.738 0.011 0.000 0.918 916 Q HN 0.515 nan 8.270 nan 0.000 0.444 917 L N -0.657 120.564 121.223 -0.003 0.000 2.056 917 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 917 L C 1.948 178.824 176.870 0.010 0.000 1.078 917 L CA 1.479 56.310 54.840 -0.015 0.000 0.749 917 L CB -0.751 41.294 42.059 -0.024 0.000 0.901 917 L HN 0.115 nan 8.230 nan 0.000 0.433 918 V N 0.250 120.177 119.914 0.023 0.000 2.295 918 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 918 V C 2.835 178.963 176.094 0.057 0.000 1.049 918 V CA 1.702 64.026 62.300 0.041 0.000 1.024 918 V CB -1.442 30.402 31.823 0.035 0.000 0.648 918 V HN 0.615 nan 8.190 nan 0.000 0.447 919 A N 0.011 122.860 122.820 0.048 0.000 1.877 919 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 919 A C 2.419 180.055 177.584 0.086 0.000 1.186 919 A CA 2.196 54.269 52.037 0.059 0.000 0.620 919 A CB -0.851 18.176 19.000 0.044 0.000 0.822 919 A HN 0.589 nan 8.150 nan 0.000 0.443 920 A N -0.648 122.210 122.820 0.063 0.000 1.972 920 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 920 A C 2.411 180.084 177.584 0.147 0.000 1.169 920 A CA 2.042 54.119 52.037 0.066 0.000 0.635 920 A CB -0.701 18.282 19.000 -0.028 0.000 0.810 920 A HN 0.465 nan 8.150 nan 0.000 0.446 921 S N -0.571 115.216 115.700 0.145 0.000 2.371 921 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 921 S C 1.938 176.777 174.600 0.399 0.000 1.029 921 S CA 1.381 59.748 58.200 0.277 0.000 0.978 921 S CB -0.195 63.102 63.200 0.162 0.000 0.833 921 S HN 0.707 nan 8.310 nan 0.000 0.466 922 K N 1.647 122.184 120.400 0.228 0.000 2.283 922 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 922 K C 1.769 178.451 176.600 0.137 0.000 1.048 922 K CA 0.661 57.039 56.287 0.153 0.000 0.948 922 K CB -0.232 32.323 32.500 0.091 0.000 0.742 922 K HN 0.128 nan 8.250 nan 0.000 0.458 923 V N 1.910 121.951 119.914 0.211 0.000 2.250 923 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 923 V C 1.891 177.983 176.094 -0.004 0.000 1.065 923 V CA 1.901 64.293 62.300 0.154 0.000 1.039 923 V CB -0.314 31.694 31.823 0.309 0.000 0.647 923 V HN 0.321 nan 8.190 nan 0.000 0.446 924 K N -0.178 120.113 120.400 -0.181 0.000 2.469 924 K HA 0.382 4.702 4.320 -0.000 0.000 0.201 924 K C 0.262 176.721 176.600 -0.236 0.000 1.028 924 K CA 0.289 56.325 56.287 -0.418 0.000 1.170 924 K CB 0.313 32.135 32.500 -1.131 0.000 0.874 924 K HN 0.485 nan 8.250 nan 0.000 0.507 925 A N 0.757 123.522 122.820 -0.092 0.000 2.325 925 A HA 0.410 4.730 4.320 -0.000 0.000 0.333 925 A C 0.620 178.156 177.584 -0.079 0.000 1.155 925 A CA -0.649 51.350 52.037 -0.062 0.000 0.814 925 A CB 0.817 19.816 19.000 -0.002 0.000 1.206 925 A HN 0.043 nan 8.150 nan 0.000 0.482 926 N N 0.780 119.411 118.700 -0.115 0.000 2.324 926 N HA 0.055 4.795 4.740 -0.000 0.000 0.192 926 N C -0.177 175.161 175.510 -0.287 0.000 1.046 926 N CA 1.484 54.431 53.050 -0.172 0.000 0.898 926 N CB 0.021 38.416 38.487 -0.153 0.000 1.079 926 N HN 0.801 nan 8.380 nan 0.000 0.456 927 K N -0.207 119.870 120.400 -0.540 0.000 2.659 927 K HA 0.136 4.456 4.320 -0.000 0.000 0.179 927 K C -1.252 174.923 176.600 -0.708 0.000 1.661 927 K CA -0.358 55.636 56.287 -0.489 0.000 0.651 927 K CB -0.894 31.390 32.500 -0.360 0.000 1.319 927 K HN 0.073 nan 8.250 nan 0.000 0.380 928 H N 0.076 119.120 119.070 -0.044 0.000 3.220 928 H HA 0.400 4.956 4.556 -0.001 0.000 0.299 928 H C 0.002 175.268 175.328 -0.105 0.000 1.604 928 H CA -0.255 55.737 56.048 -0.093 0.000 1.260 928 H CB 0.779 30.490 29.762 -0.086 0.000 1.846 928 H HN 0.359 nan 8.280 nan 0.000 0.632 929 S N 1.096 116.796 115.700 0.000 0.000 2.576 929 S HA 0.127 4.596 4.470 -0.000 0.000 0.272 929 S C -2.422 172.212 174.600 0.056 0.000 1.352 929 S CA -1.004 57.168 58.200 -0.046 0.000 1.021 929 S CB 0.353 63.500 63.200 -0.089 0.000 0.887 929 S HN 0.290 nan 8.310 nan 0.000 0.542 930 P HA 0.286 nan 4.420 nan 0.000 0.230 930 P C -1.154 176.363 177.300 0.361 0.000 1.791 930 P CA -0.004 63.235 63.100 0.233 0.000 1.020 930 P CB -1.019 30.777 31.700 0.159 0.000 1.977 931 H N -1.212 117.883 119.070 0.042 0.000 3.675 931 H HA -0.172 4.383 4.556 -0.001 0.000 0.277 931 H C 0.780 176.122 175.328 0.024 0.000 0.717 931 H CA -0.183 55.884 56.048 0.033 0.000 0.819 931 H CB -1.025 28.754 29.762 0.027 0.000 1.377 931 H HN 0.149 nan 8.280 nan 0.000 0.307 932 L N 2.133 123.424 121.223 0.113 0.000 2.131 932 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 932 L C 1.964 178.877 176.870 0.073 0.000 1.087 932 L CA 1.980 56.861 54.840 0.068 0.000 0.767 932 L CB -0.484 41.583 42.059 0.014 0.000 0.917 932 L HN 0.619 nan 8.230 nan 0.000 0.441 933 S N 0.021 115.775 115.700 0.090 0.000 2.359 933 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 933 S C 2.099 176.735 174.600 0.060 0.000 1.039 933 S CA 1.749 59.995 58.200 0.077 0.000 1.042 933 S CB -0.441 62.822 63.200 0.103 0.000 0.915 933 S HN 0.450 nan 8.310 nan 0.000 0.439 934 R N 1.295 121.834 120.500 0.065 0.000 2.092 934 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 934 R C 2.082 178.388 176.300 0.009 0.000 1.119 934 R CA 1.047 57.141 56.100 -0.010 0.000 0.970 934 R CB -1.079 29.148 30.300 -0.121 0.000 0.864 934 R HN 0.379 nan 8.270 nan 0.000 0.440 935 L N 0.934 122.179 121.223 0.037 0.000 2.012 935 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 935 L C 1.936 178.824 176.870 0.029 0.000 1.073 935 L CA 1.948 56.809 54.840 0.035 0.000 0.748 935 L CB -0.581 41.510 42.059 0.054 0.000 0.891 935 L HN 0.335 nan 8.230 nan 0.000 0.431 936 Q N -0.731 119.088 119.800 0.032 0.000 2.124 936 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 936 Q C 2.046 178.058 176.000 0.019 0.000 0.977 936 Q CA 1.867 57.686 55.803 0.026 0.000 0.850 936 Q CB -0.194 28.560 28.738 0.027 0.000 0.901 936 Q HN 0.649 nan 8.270 nan 0.000 0.429 937 E N -0.018 120.191 120.200 0.015 0.000 2.106 937 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 937 E C 2.067 178.671 176.600 0.007 0.000 0.984 937 E CA 0.909 57.314 56.400 0.009 0.000 0.806 937 E CB -0.083 29.619 29.700 0.003 0.000 0.750 937 E HN 0.315 nan 8.360 nan 0.000 0.458 938 C N 0.280 119.584 119.300 0.006 0.000 2.425 938 C HA -0.113 4.346 4.460 -0.000 0.000 0.277 938 C C 3.026 178.022 174.990 0.010 0.000 1.280 938 C CA 0.980 60.001 59.018 0.005 0.000 1.744 938 C CB -0.753 26.989 27.740 0.005 0.000 1.989 938 C HN 0.439 nan 8.230 nan 0.000 0.491 939 S N -0.217 115.492 115.700 0.015 0.000 2.383 939 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 939 S C 2.148 176.758 174.600 0.018 0.000 1.026 939 S CA 1.308 59.519 58.200 0.018 0.000 0.981 939 S CB -0.358 62.855 63.200 0.021 0.000 0.818 939 S HN 0.672 nan 8.310 nan 0.000 0.472 940 R N -0.064 120.445 120.500 0.016 0.000 2.115 940 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 940 R C 2.038 178.346 176.300 0.014 0.000 1.111 940 R CA 1.816 57.925 56.100 0.016 0.000 0.976 940 R CB -0.599 29.709 30.300 0.013 0.000 0.870 940 R HN 0.368 nan 8.270 nan 0.000 0.445 941 T N 0.311 114.871 114.554 0.010 0.000 2.777 941 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 941 T C 1.815 176.521 174.700 0.010 0.000 1.040 941 T CA 1.361 63.465 62.100 0.008 0.000 1.141 941 T CB -0.124 68.747 68.868 0.004 0.000 0.868 941 T HN 0.023 nan 8.240 nan 0.000 0.444 942 V N 2.713 122.635 119.914 0.012 0.000 2.287 942 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 942 V C 2.437 178.543 176.094 0.020 0.000 1.053 942 V CA 1.600 63.908 62.300 0.014 0.000 1.027 942 V CB -0.647 31.186 31.823 0.016 0.000 0.646 942 V HN 0.460 nan 8.190 nan 0.000 0.447 943 N N 0.148 118.863 118.700 0.025 0.000 2.104 943 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 943 N C 1.822 177.350 175.510 0.030 0.000 1.024 943 N CA 1.594 54.665 53.050 0.035 0.000 0.853 943 N CB -0.319 38.190 38.487 0.037 0.000 1.008 943 N HN 0.616 nan 8.380 nan 0.000 0.424 944 E N 0.305 120.517 120.200 0.021 0.000 2.077 944 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 944 E C 1.953 178.559 176.600 0.010 0.000 0.989 944 E CA 0.711 57.120 56.400 0.016 0.000 0.800 944 E CB 0.100 29.806 29.700 0.011 0.000 0.746 944 E HN 0.199 nan 8.360 nan 0.000 0.452 945 R N 0.335 120.840 120.500 0.008 0.000 2.092 945 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 945 R C 2.161 178.459 176.300 -0.004 0.000 1.119 945 R CA 1.108 57.209 56.100 0.002 0.000 0.970 945 R CB -0.767 29.535 30.300 0.002 0.000 0.864 945 R HN 0.161 nan 8.270 nan 0.000 0.440 946 A N 1.297 124.117 122.820 -0.000 0.000 1.902 946 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 946 A C 2.384 179.949 177.584 -0.032 0.000 1.181 946 A CA 1.763 53.789 52.037 -0.018 0.000 0.623 946 A CB -0.594 18.408 19.000 0.003 0.000 0.818 946 A HN 0.317 nan 8.150 nan 0.000 0.443 947 A N 0.076 122.898 122.820 0.004 0.000 1.972 947 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 947 A C 1.928 179.509 177.584 -0.006 0.000 1.169 947 A CA 2.084 54.128 52.037 0.013 0.000 0.635 947 A CB -0.749 18.271 19.000 0.035 0.000 0.810 947 A HN 0.636 nan 8.150 nan 0.000 0.446 948 N N -0.318 118.377 118.700 -0.008 0.000 2.244 948 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 948 N C 1.389 176.886 175.510 -0.022 0.000 1.016 948 N CA 1.481 54.524 53.050 -0.012 0.000 0.866 948 N CB -0.197 38.285 38.487 -0.008 0.000 0.980 948 N HN 0.154 nan 8.380 nan 0.000 0.430 949 V N -0.370 119.527 119.914 -0.029 0.000 2.358 949 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 949 V C 2.206 178.271 176.094 -0.047 0.000 1.047 949 V CA 1.218 63.498 62.300 -0.033 0.000 1.035 949 V CB -0.435 31.365 31.823 -0.038 0.000 0.658 949 V HN 0.176 nan 8.190 nan 0.000 0.452 950 V N 0.350 120.222 119.914 -0.071 0.000 2.343 950 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 950 V C 2.698 178.767 176.094 -0.041 0.000 1.051 950 V CA 2.098 64.353 62.300 -0.074 0.000 1.036 950 V CB -1.078 30.684 31.823 -0.101 0.000 0.654 950 V HN 0.563 nan 8.190 nan 0.000 0.451 951 A N -0.581 122.222 122.820 -0.029 0.000 1.930 951 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 951 A C 2.465 180.023 177.584 -0.045 0.000 1.175 951 A CA 2.137 54.158 52.037 -0.027 0.000 0.627 951 A CB -0.598 18.392 19.000 -0.017 0.000 0.815 951 A HN 0.511 nan 8.150 nan 0.000 0.443 952 S N -0.479 115.193 115.700 -0.045 0.000 2.383 952 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 952 S C 2.016 176.560 174.600 -0.095 0.000 1.026 952 S CA 1.659 59.825 58.200 -0.056 0.000 0.981 952 S CB -0.421 62.756 63.200 -0.038 0.000 0.818 952 S HN 0.701 nan 8.310 nan 0.000 0.472 953 T N 2.409 116.910 114.554 -0.089 0.000 2.701 953 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 953 T C 1.807 176.368 174.700 -0.232 0.000 1.040 953 T CA 1.089 63.100 62.100 -0.148 0.000 1.147 953 T CB -0.187 68.662 68.868 -0.032 0.000 0.865 953 T HN 0.374 nan 8.240 nan 0.000 0.426 954 K N 1.089 121.413 120.400 -0.128 0.000 2.009 954 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 954 K C 2.762 179.279 176.600 -0.138 0.000 1.049 954 K CA 1.538 57.758 56.287 -0.112 0.000 0.929 954 K CB -0.400 32.069 32.500 -0.051 0.000 0.714 954 K HN 0.200 nan 8.250 nan 0.000 0.440 955 S N 0.220 115.851 115.700 -0.115 0.000 2.359 955 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 955 S C 2.131 176.645 174.600 -0.144 0.000 1.035 955 S CA 1.712 59.851 58.200 -0.102 0.000 1.018 955 S CB -0.646 62.510 63.200 -0.075 0.000 0.876 955 S HN 0.483 nan 8.310 nan 0.000 0.448 956 G N 0.440 109.116 108.800 -0.207 0.000 2.418 956 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 956 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 956 G C 1.398 176.093 174.900 -0.342 0.000 1.158 956 G CA 1.004 45.952 45.100 -0.252 0.000 0.771 956 G HN 0.670 nan 8.290 nan 0.000 0.545 957 Q N 0.088 119.567 119.800 -0.534 0.000 2.112 957 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 957 Q C 2.359 178.266 176.000 -0.154 0.000 0.987 957 Q CA 2.003 57.539 55.803 -0.445 0.000 0.858 957 Q CB -0.133 28.387 28.738 -0.363 0.000 0.905 957 Q HN 0.590 nan 8.270 nan 0.000 0.420 958 E N -0.077 120.047 120.200 -0.127 0.000 2.107 958 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 958 E C 2.101 178.671 176.600 -0.050 0.000 0.982 958 E CA 1.266 57.627 56.400 -0.065 0.000 0.809 958 E CB 0.087 29.754 29.700 -0.055 0.000 0.756 958 E HN 0.433 nan 8.360 nan 0.000 0.459 959 Q N 0.118 119.879 119.800 -0.066 0.000 2.119 959 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 959 Q C 2.205 178.190 176.000 -0.026 0.000 0.972 959 Q CA 0.973 56.750 55.803 -0.043 0.000 0.847 959 Q CB -0.044 28.665 28.738 -0.048 0.000 0.903 959 Q HN 0.343 nan 8.270 nan 0.000 0.433 960 I N 0.815 121.369 120.570 -0.027 0.000 2.226 960 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 960 I C 1.965 178.092 176.117 0.017 0.000 1.100 960 I CA 1.293 62.600 61.300 0.012 0.000 1.374 960 I CB -0.158 37.877 38.000 0.058 0.000 1.057 960 I HN 0.241 nan 8.210 nan 0.000 0.413 961 E N 0.583 120.790 120.200 0.011 0.000 2.110 961 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 961 E C 1.708 178.312 176.600 0.006 0.000 0.988 961 E CA 1.212 57.620 56.400 0.014 0.000 0.804 961 E CB -0.010 29.697 29.700 0.012 0.000 0.745 961 E HN 0.442 nan 8.360 nan 0.000 0.458 962 D N 0.353 120.752 120.400 -0.002 0.000 2.084 962 D HA -0.164 4.475 4.640 -0.000 0.000 0.194 962 D C 1.917 178.216 176.300 -0.000 0.000 0.990 962 D CA 0.910 54.908 54.000 -0.003 0.000 0.826 962 D CB -0.286 40.508 40.800 -0.009 0.000 0.971 962 D HN 0.019 nan 8.370 nan 0.000 0.453 963 R N 0.776 121.275 120.500 -0.000 0.000 2.133 963 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 963 R C 1.396 177.698 176.300 0.005 0.000 1.151 963 R CA 1.871 57.971 56.100 0.002 0.000 0.971 963 R CB 0.028 30.330 30.300 0.003 0.000 0.866 963 R HN 0.147 nan 8.270 nan 0.000 0.447 964 D N 0.037 120.441 120.400 0.008 0.000 2.103 964 D HA -0.100 4.539 4.640 -0.000 0.000 0.199 964 D C 1.109 177.413 176.300 0.007 0.000 0.978 964 D CA 1.546 55.551 54.000 0.009 0.000 0.829 964 D CB -0.750 40.058 40.800 0.013 0.000 0.981 964 D HN 0.446 nan 8.370 nan 0.000 0.464 965 T N 0.000 114.557 114.554 0.006 0.000 3.816 965 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 965 T CA 0.000 62.103 62.100 0.004 0.000 1.349 965 T CB 0.000 68.870 68.868 0.003 0.000 0.612 965 T HN 0.000 nan 8.240 nan 0.000 0.658