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 3ncw_1_A DATA FIRST_RESID 752 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 752 F HA 0.000 nan 4.527 nan 0.000 0.279 752 F C 0.000 175.554 175.800 -0.410 0.000 0.967 752 F CA 0.000 57.656 58.000 -0.574 0.000 1.383 752 F CB 0.000 38.837 39.000 -0.272 0.000 1.145 753 F N 3.581 123.117 119.950 -0.690 0.000 2.380 753 F HA 0.586 5.113 4.527 0.001 0.000 0.321 753 F C 0.286 175.621 175.800 -0.775 0.000 1.103 753 F CA -0.827 56.822 58.000 -0.585 0.000 1.067 753 F CB 0.646 39.485 39.000 -0.268 0.000 1.265 753 F HN 0.366 nan 8.300 nan 0.000 0.517 754 D N -0.587 119.708 120.400 -0.175 0.000 2.340 754 D HA 0.188 4.828 4.640 0.001 0.000 0.240 754 D C -0.757 175.518 176.300 -0.040 0.000 1.001 754 D CA -0.860 53.053 54.000 -0.145 0.000 0.888 754 D CB 1.669 42.414 40.800 -0.091 0.000 1.310 754 D HN 0.677 nan 8.370 nan 0.000 0.474 755 E N 0.364 120.551 120.200 -0.021 0.000 3.595 755 E HA -0.167 4.183 4.350 0.001 0.000 0.289 755 E C -0.947 175.655 176.600 0.004 0.000 0.821 755 E CA -0.036 56.366 56.400 0.003 0.000 0.990 755 E CB 0.220 29.926 29.700 0.010 0.000 0.947 755 E HN 0.348 nan 8.360 nan 0.000 0.547 756 L N 4.478 125.704 121.223 0.005 0.000 2.305 756 L HA 0.409 4.749 4.340 0.001 0.000 0.281 756 L C -0.432 176.426 176.870 -0.019 0.000 1.085 756 L CA 0.225 55.064 54.840 -0.002 0.000 0.813 756 L CB 0.906 42.965 42.059 0.001 0.000 1.157 756 L HN 0.611 nan 8.230 nan 0.000 0.436 757 K N 4.348 124.722 120.400 -0.043 0.000 2.480 757 K HA 0.663 4.983 4.320 0.001 0.000 0.258 757 K C -1.698 174.865 176.600 -0.062 0.000 0.990 757 K CA -0.497 55.770 56.287 -0.032 0.000 0.857 757 K CB 1.492 33.986 32.500 -0.009 0.000 1.384 757 K HN 0.638 nan 8.250 nan 0.000 0.446 758 I N 2.502 123.072 120.570 0.001 0.000 2.439 758 I HA 0.169 4.339 4.170 0.001 0.000 0.283 758 I C -0.739 175.389 176.117 0.018 0.000 1.023 758 I CA -0.789 60.527 61.300 0.027 0.000 1.100 758 I CB 1.606 39.680 38.000 0.123 0.000 1.238 758 I HN 0.720 nan 8.210 nan 0.000 0.445 759 D N 4.596 124.981 120.400 -0.024 0.000 2.525 759 D HA -0.108 4.533 4.640 0.001 0.000 0.235 759 D C 0.998 177.279 176.300 -0.032 0.000 1.137 759 D CA 0.631 54.616 54.000 -0.025 0.000 0.868 759 D CB 0.976 41.753 40.800 -0.037 0.000 1.180 759 D HN 0.528 nan 8.370 nan 0.000 0.465 760 N N 2.780 121.495 118.700 0.025 0.000 2.149 760 N HA -0.174 4.566 4.740 0.001 0.000 0.188 760 N C -0.284 175.235 175.510 0.016 0.000 1.019 760 N CA 1.283 54.376 53.050 0.072 0.000 0.857 760 N CB 0.171 38.698 38.487 0.067 0.000 0.997 760 N HN 0.216 nan 8.380 nan 0.000 0.426 761 K N 0.175 120.559 120.400 -0.026 0.000 2.285 761 K HA 0.244 4.564 4.320 0.001 0.000 0.286 761 K C -0.731 175.814 176.600 -0.093 0.000 1.072 761 K CA -0.369 55.885 56.287 -0.055 0.000 0.913 761 K CB 1.686 34.158 32.500 -0.046 0.000 1.067 761 K HN -0.118 nan 8.250 nan 0.000 0.479 762 V N 1.938 121.773 119.914 -0.132 0.000 3.264 762 V HA 0.033 4.153 4.120 0.001 0.000 0.304 762 V C -0.051 175.986 176.094 -0.095 0.000 1.086 762 V CA -0.031 62.187 62.300 -0.136 0.000 1.090 762 V CB 1.316 32.969 31.823 -0.282 0.000 1.112 762 V HN 0.761 nan 8.190 nan 0.000 0.472 763 D N 2.012 122.398 120.400 -0.025 0.000 2.438 763 D HA 0.240 4.880 4.640 0.001 0.000 0.257 763 D C -0.272 176.047 176.300 0.032 0.000 1.148 763 D CA -0.512 53.476 54.000 -0.020 0.000 0.902 763 D CB 0.243 41.032 40.800 -0.017 0.000 1.062 763 D HN 0.203 nan 8.370 nan 0.000 0.518 764 I N 5.003 125.559 120.570 -0.024 0.000 2.828 764 I HA -0.120 4.050 4.170 0.001 0.000 0.292 764 I C 1.761 177.956 176.117 0.129 0.000 1.206 764 I CA 0.016 61.339 61.300 0.038 0.000 1.420 764 I CB 0.190 38.113 38.000 -0.127 0.000 1.368 764 I HN 0.502 nan 8.210 nan 0.000 0.556 765 I N 5.918 126.644 120.570 0.261 0.000 2.208 765 I HA -0.173 3.997 4.170 0.001 0.000 0.245 765 I C 2.281 178.506 176.117 0.179 0.000 1.097 765 I CA 1.618 63.065 61.300 0.245 0.000 1.363 765 I CB -1.051 37.155 38.000 0.342 0.000 1.051 765 I HN 0.708 nan 8.210 nan 0.000 0.413 766 G N 0.527 109.485 108.800 0.263 0.000 2.985 766 G HA2 -0.125 3.836 3.960 0.001 0.000 0.209 766 G HA3 -0.125 3.836 3.960 0.001 0.000 0.209 766 G C 0.960 175.800 174.900 -0.099 0.000 1.165 766 G CA 0.479 45.493 45.100 -0.143 0.000 0.776 766 G HN 0.685 nan 8.290 nan 0.000 0.541 767 N N -2.075 116.610 118.700 -0.026 0.000 2.082 767 N HA -0.018 4.723 4.740 0.001 0.000 0.228 767 N C -0.116 175.367 175.510 -0.044 0.000 1.341 767 N CA -0.414 52.599 53.050 -0.062 0.000 0.873 767 N CB 0.200 38.636 38.487 -0.086 0.000 1.137 767 N HN -0.137 nan 8.380 nan 0.000 0.505 768 N N 0.708 119.393 118.700 -0.026 0.000 2.641 768 N HA -0.117 4.624 4.740 0.001 0.000 0.267 768 N C -1.597 173.890 175.510 -0.039 0.000 1.087 768 N CA 0.621 53.656 53.050 -0.025 0.000 0.731 768 N CB -0.807 37.667 38.487 -0.023 0.000 0.886 768 N HN 0.244 nan 8.380 nan 0.000 0.547 769 V N 1.382 121.263 119.914 -0.056 0.000 2.623 769 V HA 0.373 4.494 4.120 0.001 0.000 0.304 769 V C 0.441 176.484 176.094 -0.085 0.000 1.054 769 V CA -0.728 61.529 62.300 -0.073 0.000 0.882 769 V CB 2.452 34.217 31.823 -0.097 0.000 1.002 769 V HN 0.174 nan 8.190 nan 0.000 0.424 770 R N 2.812 123.271 120.500 -0.069 0.000 2.215 770 R HA 0.724 5.064 4.340 0.001 0.000 0.336 770 R C 0.161 176.415 176.300 -0.077 0.000 0.996 770 R CA -0.182 55.876 56.100 -0.071 0.000 0.847 770 R CB 1.633 31.903 30.300 -0.049 0.000 1.127 770 R HN 0.973 nan 8.270 nan 0.000 0.465 771 G N 1.731 110.471 108.800 -0.101 0.000 2.523 771 G HA2 0.093 4.053 3.960 0.001 0.000 0.291 771 G HA3 0.093 4.053 3.960 0.001 0.000 0.291 771 G C -1.184 173.647 174.900 -0.115 0.000 1.450 771 G CA -0.856 44.188 45.100 -0.093 0.000 0.790 771 G HN 0.469 nan 8.290 nan 0.000 0.496 772 E N -0.852 119.300 120.200 -0.080 0.000 2.537 772 E HA 0.016 4.367 4.350 0.001 0.000 0.269 772 E C 0.273 176.797 176.600 -0.128 0.000 1.038 772 E CA -0.154 56.208 56.400 -0.063 0.000 0.977 772 E CB 0.618 30.304 29.700 -0.023 0.000 0.973 772 E HN 0.409 nan 8.360 nan 0.000 0.456 773 L N 4.779 125.940 121.223 -0.103 0.000 2.513 773 L HA 0.105 4.446 4.340 0.001 0.000 0.272 773 L C -2.200 174.635 176.870 -0.058 0.000 1.187 773 L CA -0.788 53.942 54.840 -0.183 0.000 0.895 773 L CB 0.147 42.165 42.059 -0.068 0.000 1.147 773 L HN 0.334 nan 8.230 nan 0.000 0.483 774 P HA 0.047 nan 4.420 nan 0.000 0.267 774 P C -0.254 177.196 177.300 0.249 0.000 1.200 774 P CA 0.257 63.343 63.100 -0.024 0.000 0.772 774 P CB 0.523 32.069 31.700 -0.257 0.000 0.855 775 N N 2.407 121.152 118.700 0.075 0.000 2.392 775 N HA -0.013 4.727 4.740 0.001 0.000 0.177 775 N C 0.160 175.546 175.510 -0.206 0.000 1.066 775 N CA 0.259 53.271 53.050 -0.062 0.000 0.895 775 N CB -0.095 38.349 38.487 -0.072 0.000 0.988 775 N HN 0.240 nan 8.380 nan 0.000 0.457 776 I N -1.427 119.093 120.570 -0.084 0.000 2.354 776 I HA 0.449 4.620 4.170 0.001 0.000 0.292 776 I C -1.164 175.082 176.117 0.216 0.000 0.989 776 I CA -0.780 60.309 61.300 -0.350 0.000 1.188 776 I CB -0.015 37.652 38.000 -0.555 0.000 1.342 776 I HN -0.090 nan 8.210 nan 0.000 0.457 777 W N 6.410 127.612 121.300 -0.164 0.000 2.573 777 W HA 0.560 5.221 4.660 0.001 0.000 0.326 777 W C -0.412 175.870 176.519 -0.396 0.000 1.049 777 W CA -1.231 56.005 57.345 -0.181 0.000 1.220 777 W CB 1.591 30.927 29.460 -0.208 0.000 1.373 777 W HN 0.466 nan 8.180 nan 0.000 0.507 778 L N 2.442 123.290 121.223 -0.625 0.000 2.325 778 L HA 0.446 4.787 4.340 0.001 0.000 0.279 778 L C 0.268 176.851 176.870 -0.478 0.000 1.054 778 L CA -0.620 53.955 54.840 -0.442 0.000 0.804 778 L CB 1.064 42.836 42.059 -0.479 0.000 1.200 778 L HN 0.515 nan 8.230 nan 0.000 0.436 779 Q N 3.081 122.716 119.800 -0.275 0.000 2.352 779 Q HA 0.137 4.477 4.340 0.001 0.000 0.260 779 Q C -0.724 175.048 176.000 -0.381 0.000 0.976 779 Q CA 0.357 55.891 55.803 -0.449 0.000 0.881 779 Q CB 0.159 28.565 28.738 -0.552 0.000 1.235 779 Q HN 0.785 nan 8.270 nan 0.000 0.419 780 Y N -0.604 119.522 120.300 -0.290 0.000 4.729 780 Y HA -0.290 4.261 4.550 0.001 0.000 0.239 780 Y C 0.708 176.370 175.900 -0.397 0.000 1.043 780 Y CA -0.179 57.735 58.100 -0.310 0.000 2.045 780 Y CB -1.825 36.440 38.460 -0.325 0.000 1.599 780 Y HN 0.759 nan 8.280 nan 0.000 0.655 781 G N 0.590 109.047 108.800 -0.572 0.000 2.606 781 G HA2 0.517 4.477 3.960 0.001 0.000 0.252 781 G HA3 0.517 4.477 3.960 0.001 0.000 0.252 781 G C -0.257 174.270 174.900 -0.622 0.000 1.206 781 G CA -0.206 44.264 45.100 -1.050 0.000 0.861 781 G HN 0.303 nan 8.290 nan 0.000 0.561 782 Q N -1.236 118.290 119.800 -0.457 0.000 2.605 782 Q HA 0.709 5.050 4.340 0.001 0.000 0.296 782 Q C -1.342 174.793 176.000 0.226 0.000 1.056 782 Q CA -0.764 54.969 55.803 -0.116 0.000 0.778 782 Q CB 2.994 31.668 28.738 -0.107 0.000 1.497 782 Q HN 0.756 nan 8.270 nan 0.000 0.443 783 F N -2.458 117.467 119.950 -0.042 0.000 2.686 783 F HA 0.448 4.975 4.527 0.001 0.000 0.315 783 F C -1.607 174.109 175.800 -0.140 0.000 1.088 783 F CA -1.283 56.690 58.000 -0.045 0.000 1.034 783 F CB 0.828 39.816 39.000 -0.020 0.000 1.280 783 F HN 0.091 nan 8.300 nan 0.000 0.463 784 K N 3.786 124.172 120.400 -0.024 0.000 2.322 784 K HA 0.461 4.781 4.320 0.001 0.000 0.283 784 K C -0.633 175.884 176.600 -0.138 0.000 1.042 784 K CA -0.312 55.872 56.287 -0.171 0.000 0.958 784 K CB 1.446 33.873 32.500 -0.123 0.000 0.984 784 K HN 0.780 nan 8.250 nan 0.000 0.473 785 L N 2.727 123.743 121.223 -0.344 0.000 2.325 785 L HA 0.295 4.636 4.340 0.001 0.000 0.279 785 L C 0.234 176.982 176.870 -0.202 0.000 1.054 785 L CA -0.846 53.815 54.840 -0.298 0.000 0.804 785 L CB 1.236 43.037 42.059 -0.429 0.000 1.200 785 L HN 0.354 nan 8.230 nan 0.000 0.436 786 K N 2.897 123.246 120.400 -0.086 0.000 2.292 786 K HA 0.524 4.844 4.320 0.001 0.000 0.270 786 K C -0.615 175.981 176.600 -0.007 0.000 1.062 786 K CA -0.190 56.077 56.287 -0.032 0.000 0.916 786 K CB 1.201 33.674 32.500 -0.044 0.000 1.166 786 K HN 0.606 nan 8.250 nan 0.000 0.458 787 A N 3.024 125.832 122.820 -0.019 0.000 2.301 787 A HA 0.616 4.936 4.320 0.001 0.000 0.312 787 A C -0.531 176.737 177.584 -0.527 0.000 1.182 787 A CA -0.416 51.421 52.037 -0.333 0.000 0.826 787 A CB 0.726 19.305 19.000 -0.702 0.000 1.134 787 A HN 0.792 nan 8.150 nan 0.000 0.501 788 S N 1.323 116.813 115.700 -0.350 0.000 2.627 788 S HA 0.919 5.389 4.470 0.001 0.000 0.283 788 S C 0.070 174.665 174.600 -0.008 0.000 1.127 788 S CA 0.268 58.398 58.200 -0.117 0.000 0.863 788 S CB 1.238 64.416 63.200 -0.038 0.000 1.121 788 S HN 2.799 nan 8.310 nan 0.000 0.479 789 G N 0.140 109.003 108.800 0.104 0.000 2.685 789 G HA2 0.422 4.383 3.960 0.001 0.000 0.387 789 G HA3 0.422 4.383 3.960 0.001 0.000 0.387 789 G C 0.773 175.714 174.900 0.069 0.000 1.324 789 G CA 0.223 45.366 45.100 0.071 0.000 0.878 789 G HN 2.741 nan 8.290 nan 0.000 0.527 790 G N -0.353 108.413 108.800 -0.058 0.000 2.569 790 G HA2 0.149 4.109 3.960 0.001 0.000 0.259 790 G HA3 0.149 4.109 3.960 0.001 0.000 0.259 790 G C 0.628 175.027 174.900 -0.835 0.000 1.263 790 G CA 1.106 46.022 45.100 -0.307 0.000 0.928 790 G HN 2.477 nan 8.290 nan 0.000 0.572 791 D N 1.005 120.736 120.400 -1.114 0.000 2.370 791 D HA 0.367 5.007 4.640 0.001 0.000 0.230 791 D C 1.746 177.672 176.300 -0.623 0.000 1.143 791 D CA 0.951 54.219 54.000 -1.220 0.000 0.834 791 D CB -0.497 39.712 40.800 -0.985 0.000 0.944 791 D HN 2.217 nan 8.370 nan 0.000 0.504 792 G N 0.854 109.314 108.800 -0.567 0.000 2.205 792 G HA2 -0.297 3.663 3.960 0.001 0.000 0.269 792 G HA3 -0.297 3.663 3.960 0.001 0.000 0.269 792 G C 0.444 174.707 174.900 -1.062 0.000 0.977 792 G CA 0.918 45.667 45.100 -0.584 0.000 0.652 792 G HN 0.767 nan 8.290 nan 0.000 0.539 793 T N -1.085 112.858 114.554 -1.018 0.000 2.770 793 T HA 0.673 5.024 4.350 0.001 0.000 0.297 793 T C -0.402 173.805 174.700 -0.821 0.000 0.997 793 T CA -0.865 60.792 62.100 -0.738 0.000 0.949 793 T CB 1.266 69.910 68.868 -0.373 0.000 0.941 793 T HN 0.305 nan 8.240 nan 0.000 0.457 794 Y N 1.434 121.671 120.300 -0.105 0.000 2.457 794 Y HA 0.653 5.203 4.550 0.001 0.000 0.333 794 Y C 0.734 176.504 175.900 -0.217 0.000 1.119 794 Y CA -1.255 56.710 58.100 -0.225 0.000 1.143 794 Y CB 1.896 40.186 38.460 -0.283 0.000 1.230 794 Y HN 0.842 nan 8.280 nan 0.000 0.469 795 S N 0.155 115.718 115.700 -0.229 0.000 2.532 795 S HA 0.675 5.146 4.470 0.001 0.000 0.299 795 S C -1.579 172.818 174.600 -0.338 0.000 1.105 795 S CA -0.956 57.159 58.200 -0.141 0.000 1.018 795 S CB 0.842 63.998 63.200 -0.075 0.000 1.021 795 S HN 0.582 nan 8.310 nan 0.000 0.483 796 W N 1.370 122.729 121.300 0.097 0.000 2.578 796 W HA 0.721 5.382 4.660 0.001 0.000 0.346 796 W C -0.701 175.924 176.519 0.176 0.000 1.075 796 W CA -0.699 56.710 57.345 0.106 0.000 1.233 796 W CB 1.063 30.552 29.460 0.048 0.000 1.358 796 W HN 0.805 nan 8.180 nan 0.000 0.574 797 Y N 1.291 121.732 120.300 0.234 0.000 2.442 797 Y HA 0.472 5.023 4.550 0.001 0.000 0.330 797 Y C -0.534 175.445 175.900 0.132 0.000 1.100 797 Y CA -0.901 57.282 58.100 0.137 0.000 1.034 797 Y CB 1.712 40.215 38.460 0.072 0.000 1.285 797 Y HN 0.334 nan 8.280 nan 0.000 0.440 798 S N 2.888 118.339 115.700 -0.414 0.000 2.654 798 S HA 0.346 4.817 4.470 0.001 0.000 0.283 798 S C -0.016 174.230 174.600 -0.590 0.000 1.180 798 S CA -0.416 57.606 58.200 -0.298 0.000 1.021 798 S CB 1.194 64.265 63.200 -0.215 0.000 1.018 798 S HN 0.868 nan 8.310 nan 0.000 0.532 799 E N 1.618 121.701 120.200 -0.195 0.000 2.789 799 E HA 0.241 4.591 4.350 0.001 0.000 0.208 799 E C -0.978 175.598 176.600 -0.041 0.000 0.988 799 E CA -0.090 56.265 56.400 -0.075 0.000 1.092 799 E CB 0.221 30.012 29.700 0.152 0.000 1.066 799 E HN 0.479 nan 8.360 nan 0.000 0.465 800 N N -0.153 118.496 118.700 -0.085 0.000 4.193 800 N HA -0.030 4.710 4.740 0.001 0.000 0.161 800 N C 0.118 175.598 175.510 -0.050 0.000 1.406 800 N CA 0.192 53.219 53.050 -0.040 0.000 0.884 800 N CB 0.101 38.590 38.487 0.002 0.000 1.738 800 N HN -0.080 nan 8.380 nan 0.000 0.780 801 T N -0.632 113.879 114.554 -0.071 0.000 2.746 801 T HA -0.145 4.205 4.350 0.001 0.000 0.267 801 T C 1.799 176.479 174.700 -0.034 0.000 1.039 801 T CA 1.701 63.762 62.100 -0.065 0.000 1.142 801 T CB -0.114 68.713 68.868 -0.068 0.000 0.866 801 T HN 0.424 nan 8.240 nan 0.000 0.444 802 S N 0.656 116.344 115.700 -0.020 0.000 2.389 802 S HA -0.161 4.309 4.470 0.001 0.000 0.231 802 S C 1.909 176.510 174.600 0.002 0.000 1.052 802 S CA 1.197 59.394 58.200 -0.006 0.000 1.053 802 S CB -0.442 62.758 63.200 0.001 0.000 0.886 802 S HN 0.355 nan 8.310 nan 0.000 0.456 803 I N 0.337 120.915 120.570 0.014 0.000 2.277 803 I HA 0.258 4.428 4.170 0.001 0.000 0.243 803 I C 1.230 177.360 176.117 0.021 0.000 1.094 803 I CA 1.032 62.361 61.300 0.047 0.000 1.393 803 I CB -1.457 36.592 38.000 0.083 0.000 1.078 803 I HN 0.397 nan 8.210 nan 0.000 0.417 804 A N -0.678 122.136 122.820 -0.011 0.000 2.581 804 A HA 0.714 5.034 4.320 0.001 0.000 0.290 804 A C -0.636 176.901 177.584 -0.079 0.000 1.119 804 A CA -0.297 51.705 52.037 -0.057 0.000 0.670 804 A CB 1.432 20.401 19.000 -0.051 0.000 1.280 804 A HN 0.046 nan 8.150 nan 0.000 0.425 805 T N -0.344 114.139 114.554 -0.118 0.000 2.896 805 T HA 0.670 5.020 4.350 0.001 0.000 0.297 805 T C -1.629 172.968 174.700 -0.171 0.000 1.108 805 T CA -0.326 61.698 62.100 -0.127 0.000 1.004 805 T CB 1.683 70.483 68.868 -0.115 0.000 1.159 805 T HN 1.555 nan 8.240 nan 0.000 0.499 806 V N 2.659 122.491 119.914 -0.137 0.000 2.888 806 V HA 0.684 4.804 4.120 0.001 0.000 0.309 806 V C -1.686 174.343 176.094 -0.108 0.000 1.114 806 V CA -0.840 61.361 62.300 -0.164 0.000 0.940 806 V CB 2.235 34.017 31.823 -0.068 0.000 1.021 806 V HN 1.073 nan 8.190 nan 0.000 0.426 807 D N 4.405 124.701 120.400 -0.172 0.000 2.392 807 D HA 0.602 5.242 4.640 0.001 0.000 0.246 807 D C 1.022 177.293 176.300 -0.048 0.000 1.013 807 D CA 0.041 53.986 54.000 -0.092 0.000 0.993 807 D CB 1.947 42.681 40.800 -0.110 0.000 1.219 807 D HN 0.693 nan 8.370 nan 0.000 0.538 808 A N 0.734 123.588 122.820 0.057 0.000 2.067 808 A HA -0.247 4.073 4.320 0.001 0.000 0.224 808 A C 1.983 179.686 177.584 0.198 0.000 1.172 808 A CA 2.945 55.087 52.037 0.174 0.000 0.662 808 A CB -1.172 17.894 19.000 0.111 0.000 0.814 808 A HN 0.714 nan 8.150 nan 0.000 0.468 809 S N -3.005 112.679 115.700 -0.027 0.000 2.478 809 S HA 0.396 4.866 4.470 0.001 0.000 0.222 809 S C 1.426 175.768 174.600 -0.430 0.000 1.008 809 S CA 1.130 59.284 58.200 -0.076 0.000 0.928 809 S CB 0.071 63.215 63.200 -0.094 0.000 0.781 809 S HN 1.990 nan 8.310 nan 0.000 0.518 810 G N 1.103 109.366 108.800 -0.894 0.000 2.159 810 G HA2 -0.193 3.768 3.960 0.001 0.000 0.170 810 G HA3 -0.193 3.768 3.960 0.001 0.000 0.170 810 G C -0.146 174.214 174.900 -0.900 0.000 1.007 810 G CA -0.083 44.028 45.100 -1.647 0.000 0.672 810 G HN 0.657 nan 8.290 nan 0.000 0.507 811 K N 1.424 121.489 120.400 -0.558 0.000 2.338 811 K HA 0.505 4.825 4.320 0.001 0.000 0.290 811 K C 0.244 176.540 176.600 -0.506 0.000 1.069 811 K CA -0.338 55.683 56.287 -0.443 0.000 0.941 811 K CB 0.560 32.898 32.500 -0.269 0.000 1.023 811 K HN 0.017 nan 8.250 nan 0.000 0.477 812 V N 3.857 123.317 119.914 -0.757 0.000 2.567 812 V HA 0.220 4.341 4.120 0.001 0.000 0.289 812 V C -0.029 175.641 176.094 -0.707 0.000 1.049 812 V CA -0.421 61.386 62.300 -0.823 0.000 0.969 812 V CB 1.771 32.832 31.823 -1.270 0.000 0.995 812 V HN 0.804 nan 8.190 nan 0.000 0.471 813 T N 5.791 120.091 114.554 -0.424 0.000 2.847 813 T HA 0.469 4.819 4.350 0.001 0.000 0.291 813 T C -0.314 174.245 174.700 -0.235 0.000 0.998 813 T CA -0.389 61.538 62.100 -0.288 0.000 0.967 813 T CB 0.725 69.482 68.868 -0.184 0.000 0.954 813 T HN 0.368 nan 8.240 nan 0.000 0.441 814 L N 4.217 125.267 121.223 -0.288 0.000 2.477 814 L HA 0.243 4.584 4.340 0.001 0.000 0.272 814 L C 1.055 177.781 176.870 -0.240 0.000 1.157 814 L CA -0.220 54.418 54.840 -0.336 0.000 0.889 814 L CB 0.219 41.903 42.059 -0.624 0.000 1.158 814 L HN 0.666 nan 8.230 nan 0.000 0.473 815 N N 2.167 120.777 118.700 -0.149 0.000 2.460 815 N HA 0.143 4.883 4.740 0.001 0.000 0.193 815 N C 0.544 175.963 175.510 -0.151 0.000 1.080 815 N CA 0.283 53.270 53.050 -0.106 0.000 0.869 815 N CB 1.401 39.899 38.487 0.020 0.000 1.201 815 N HN 0.671 nan 8.380 nan 0.000 0.457 816 G N 0.227 108.991 108.800 -0.059 0.000 2.660 816 G HA2 0.350 4.310 3.960 0.001 0.000 0.294 816 G HA3 0.350 4.310 3.960 0.001 0.000 0.294 816 G C -1.263 173.695 174.900 0.097 0.000 1.369 816 G CA -0.503 44.591 45.100 -0.011 0.000 0.912 816 G HN -0.099 nan 8.290 nan 0.000 0.479 817 K N 0.361 120.809 120.400 0.080 0.000 2.339 817 K HA 0.577 4.898 4.320 0.001 0.000 0.286 817 K C 0.444 177.085 176.600 0.068 0.000 1.050 817 K CA 0.591 56.939 56.287 0.101 0.000 0.956 817 K CB 0.548 33.059 32.500 0.019 0.000 0.990 817 K HN 1.013 nan 8.250 nan 0.000 0.475 818 G N 1.192 110.041 108.800 0.082 0.000 2.367 818 G HA2 0.072 4.033 3.960 0.001 0.000 0.272 818 G HA3 0.072 4.033 3.960 0.001 0.000 0.272 818 G C -1.652 173.297 174.900 0.083 0.000 1.271 818 G CA -0.659 44.469 45.100 0.047 0.000 0.893 818 G HN 0.477 nan 8.290 nan 0.000 0.485 819 S N -1.243 114.500 115.700 0.071 0.000 2.521 819 S HA 0.791 5.261 4.470 0.001 0.000 0.295 819 S C -1.080 173.569 174.600 0.083 0.000 1.098 819 S CA -0.055 58.193 58.200 0.080 0.000 0.999 819 S CB 1.434 64.650 63.200 0.027 0.000 1.034 819 S HN 1.917 nan 8.310 nan 0.000 0.483 820 V N 4.451 124.424 119.914 0.098 0.000 3.147 820 V HA 0.702 4.822 4.120 0.001 0.000 0.306 820 V C -1.629 174.508 176.094 0.072 0.000 1.209 820 V CA -0.548 61.798 62.300 0.076 0.000 1.023 820 V CB 2.331 34.201 31.823 0.078 0.000 1.059 820 V HN 0.651 nan 8.190 nan 0.000 0.435 821 V N 6.729 126.687 119.914 0.072 0.000 2.275 821 V HA 0.450 4.570 4.120 0.001 0.000 0.272 821 V C 0.038 176.220 176.094 0.146 0.000 1.028 821 V CA -0.570 61.785 62.300 0.092 0.000 0.810 821 V CB 0.846 32.721 31.823 0.086 0.000 1.043 821 V HN 0.605 nan 8.190 nan 0.000 0.453 822 I N 4.563 125.253 120.570 0.201 0.000 2.529 822 I HA 0.343 4.514 4.170 0.001 0.000 0.284 822 I C 0.433 176.735 176.117 0.308 0.000 1.082 822 I CA 0.183 61.643 61.300 0.268 0.000 1.406 822 I CB 0.655 38.864 38.000 0.348 0.000 1.405 822 I HN 0.549 nan 8.210 nan 0.000 0.548 823 K N 4.097 124.681 120.400 0.308 0.000 2.385 823 K HA 0.832 5.153 4.320 0.001 0.000 0.248 823 K C -0.956 175.679 176.600 0.059 0.000 0.955 823 K CA -0.752 55.653 56.287 0.197 0.000 0.816 823 K CB 2.675 35.280 32.500 0.175 0.000 1.250 823 K HN 0.713 nan 8.250 nan 0.000 0.434 824 A N 1.261 123.982 122.820 -0.165 0.000 2.386 824 A HA 0.720 5.041 4.320 0.001 0.000 0.311 824 A C -0.961 176.448 177.584 -0.292 0.000 1.068 824 A CA -0.567 51.150 52.037 -0.534 0.000 0.743 824 A CB 1.518 19.927 19.000 -0.984 0.000 1.258 824 A HN 0.548 nan 8.150 nan 0.000 0.429 825 T N 1.486 115.878 114.554 -0.271 0.000 2.893 825 T HA 0.649 4.999 4.350 0.001 0.000 0.293 825 T C 0.291 174.919 174.700 -0.121 0.000 1.027 825 T CA -0.205 61.806 62.100 -0.150 0.000 0.988 825 T CB 1.579 70.371 68.868 -0.126 0.000 1.043 825 T HN 1.046 nan 8.240 nan 0.000 0.461 826 S N 1.132 116.776 115.700 -0.093 0.000 2.745 826 S HA 0.688 5.159 4.470 0.001 0.000 0.292 826 S C 1.623 176.111 174.600 -0.187 0.000 1.127 826 S CA -0.230 57.874 58.200 -0.159 0.000 1.007 826 S CB 0.852 63.964 63.200 -0.146 0.000 1.165 826 S HN 0.815 nan 8.310 nan 0.000 0.544 827 G N 0.654 109.295 108.800 -0.265 0.000 2.403 827 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 827 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 827 G C 0.755 175.581 174.900 -0.123 0.000 1.154 827 G CA 0.687 45.671 45.100 -0.195 0.000 0.784 827 G HN 0.875 nan 8.290 nan 0.000 0.538 828 D N 0.764 121.067 120.400 -0.162 0.000 2.358 828 D HA -0.005 4.635 4.640 0.001 0.000 0.241 828 D C 0.388 176.704 176.300 0.027 0.000 1.094 828 D CA 0.286 54.298 54.000 0.020 0.000 0.907 828 D CB -0.109 40.790 40.800 0.166 0.000 0.893 828 D HN 0.227 nan 8.370 nan 0.000 0.528 829 K N -0.296 120.088 120.400 -0.028 0.000 3.291 829 K HA -0.174 4.146 4.320 0.001 0.000 0.290 829 K C -0.256 176.335 176.600 -0.015 0.000 1.235 829 K CA 0.484 56.759 56.287 -0.020 0.000 0.848 829 K CB -2.424 30.078 32.500 0.003 0.000 1.295 829 K HN 0.524 nan 8.250 nan 0.000 0.497 830 Q N 0.047 119.833 119.800 -0.023 0.000 2.193 830 Q HA 0.549 4.889 4.340 0.001 0.000 0.246 830 Q C -0.080 175.899 176.000 -0.036 0.000 0.959 830 Q CA -0.447 55.347 55.803 -0.014 0.000 0.904 830 Q CB 1.586 30.322 28.738 -0.004 0.000 1.238 830 Q HN 0.033 nan 8.270 nan 0.000 0.469 831 T N 0.567 115.103 114.554 -0.031 0.000 2.952 831 T HA 0.480 4.830 4.350 0.001 0.000 0.305 831 T C -1.448 173.235 174.700 -0.028 0.000 1.064 831 T CA -0.480 61.593 62.100 -0.045 0.000 1.008 831 T CB 1.556 70.397 68.868 -0.044 0.000 1.078 831 T HN 0.285 nan 8.240 nan 0.000 0.459 832 V N 3.078 122.969 119.914 -0.038 0.000 2.524 832 V HA 0.437 4.558 4.120 0.001 0.000 0.297 832 V C -0.214 175.904 176.094 0.041 0.000 1.035 832 V CA -0.758 61.540 62.300 -0.003 0.000 0.867 832 V CB 2.156 33.968 31.823 -0.018 0.000 1.004 832 V HN 0.984 nan 8.190 nan 0.000 0.426 833 S N 4.123 119.867 115.700 0.074 0.000 2.562 833 S HA 0.509 4.979 4.470 0.001 0.000 0.275 833 S C -0.826 173.883 174.600 0.181 0.000 1.281 833 S CA -0.253 58.019 58.200 0.120 0.000 1.045 833 S CB 0.772 64.021 63.200 0.082 0.000 0.962 833 S HN 0.699 nan 8.310 nan 0.000 0.503 834 Y N 2.760 123.131 120.300 0.118 0.000 2.447 834 Y HA 0.325 4.876 4.550 0.001 0.000 0.325 834 Y C 0.295 176.275 175.900 0.132 0.000 0.976 834 Y CA -0.802 57.376 58.100 0.130 0.000 1.280 834 Y CB 0.171 38.739 38.460 0.181 0.000 1.104 834 Y HN 0.737 nan 8.280 nan 0.000 0.486 835 T N 3.293 117.602 114.554 -0.408 0.000 2.926 835 T HA 0.391 4.741 4.350 0.001 0.000 0.307 835 T C -0.392 174.009 174.700 -0.498 0.000 1.059 835 T CA -0.302 61.607 62.100 -0.319 0.000 1.122 835 T CB 0.973 69.737 68.868 -0.174 0.000 0.972 835 T HN 0.427 nan 8.240 nan 0.000 0.545 836 I N 2.510 122.992 120.570 -0.147 0.000 2.382 836 I HA 0.328 4.498 4.170 0.001 0.000 0.285 836 I C 0.404 176.591 176.117 0.116 0.000 1.007 836 I CA -0.780 60.550 61.300 0.050 0.000 1.142 836 I CB 1.422 39.568 38.000 0.244 0.000 1.289 836 I HN 0.458 nan 8.210 nan 0.000 0.453 837 K N 3.942 124.397 120.400 0.092 0.000 2.295 837 K HA 0.526 4.847 4.320 0.001 0.000 0.270 837 K C 0.097 176.643 176.600 -0.089 0.000 1.011 837 K CA -0.323 55.970 56.287 0.010 0.000 0.953 837 K CB 1.184 33.669 32.500 -0.026 0.000 0.956 837 K HN 0.688 nan 8.250 nan 0.000 0.477 838 A N 5.450 128.180 122.820 -0.151 0.000 2.524 838 A HA 0.153 4.473 4.320 0.001 0.000 0.250 838 A C -1.845 175.460 177.584 -0.464 0.000 1.078 838 A CA -0.789 51.073 52.037 -0.291 0.000 0.761 838 A CB -0.563 18.337 19.000 -0.167 0.000 1.012 838 A HN 0.385 nan 8.150 nan 0.000 0.500 839 P HA 0.139 nan 4.420 nan 0.000 0.284 839 P C 0.940 177.987 177.300 -0.423 0.000 1.253 839 P CA 0.076 62.667 63.100 -0.848 0.000 0.800 839 P CB 1.443 32.177 31.700 -1.611 0.000 0.961 840 S N 3.540 119.087 115.700 -0.255 0.000 2.380 840 S HA -0.198 4.272 4.470 0.001 0.000 0.229 840 S C 0.796 175.412 174.600 0.026 0.000 1.050 840 S CA 1.221 59.382 58.200 -0.065 0.000 1.100 840 S CB -1.516 61.713 63.200 0.049 0.000 0.984 840 S HN 0.698 nan 8.310 nan 0.000 0.434 841 Y N -0.902 119.309 120.300 -0.147 0.000 2.581 841 Y HA 0.799 5.349 4.550 0.001 0.000 0.345 841 Y C -0.673 175.179 175.900 -0.081 0.000 1.036 841 Y CA -1.812 56.230 58.100 -0.098 0.000 1.042 841 Y CB 1.474 39.910 38.460 -0.041 0.000 1.289 841 Y HN 0.250 nan 8.280 nan 0.000 0.471 842 M N 3.985 123.657 119.600 0.120 0.000 2.393 842 M HA 0.587 5.068 4.480 0.001 0.000 0.299 842 M C -2.302 174.081 176.300 0.138 0.000 1.103 842 M CA -0.760 54.589 55.300 0.082 0.000 0.910 842 M CB 1.968 34.616 32.600 0.080 0.000 1.659 842 M HN 0.890 nan 8.290 nan 0.000 0.445 843 I N 4.724 125.359 120.570 0.109 0.000 2.321 843 I HA 0.336 4.506 4.170 0.001 0.000 0.291 843 I C -0.634 175.506 176.117 0.038 0.000 0.998 843 I CA -0.291 61.076 61.300 0.111 0.000 1.227 843 I CB 1.309 39.401 38.000 0.152 0.000 1.368 843 I HN 0.631 nan 8.210 nan 0.000 0.466 844 K N 5.492 125.923 120.400 0.050 0.000 2.221 844 K HA 0.587 4.908 4.320 0.001 0.000 0.258 844 K C -1.198 175.467 176.600 0.109 0.000 0.944 844 K CA -0.764 55.548 56.287 0.041 0.000 0.823 844 K CB 2.495 35.008 32.500 0.022 0.000 1.113 844 K HN 0.231 nan 8.250 nan 0.000 0.431 845 V N 3.067 123.083 119.914 0.171 0.000 2.333 845 V HA 0.098 4.219 4.120 0.001 0.000 0.274 845 V C -0.099 176.141 176.094 0.244 0.000 1.028 845 V CA -0.387 62.040 62.300 0.212 0.000 0.851 845 V CB 1.141 33.108 31.823 0.240 0.000 1.000 845 V HN 0.789 nan 8.190 nan 0.000 0.456 846 D N 2.883 123.417 120.400 0.224 0.000 2.475 846 D HA 0.393 5.034 4.640 0.001 0.000 0.286 846 D C 0.532 176.978 176.300 0.244 0.000 1.205 846 D CA -0.547 53.570 54.000 0.196 0.000 1.092 846 D CB 0.685 41.566 40.800 0.134 0.000 1.147 846 D HN 0.608 nan 8.370 nan 0.000 0.575 847 K N -0.023 120.465 120.400 0.147 0.000 2.118 847 K HA 0.209 4.530 4.320 0.001 0.000 0.240 847 K C -0.539 176.049 176.600 -0.021 0.000 1.035 847 K CA -0.532 55.802 56.287 0.078 0.000 0.899 847 K CB 0.377 32.891 32.500 0.025 0.000 1.085 847 K HN 0.336 nan 8.250 nan 0.000 0.498 848 Q N -0.210 119.467 119.800 -0.205 0.000 2.314 848 Q HA 0.404 4.745 4.340 0.001 0.000 0.258 848 Q C -0.706 175.211 176.000 -0.138 0.000 0.954 848 Q CA -0.398 55.220 55.803 -0.309 0.000 0.890 848 Q CB 1.415 29.869 28.738 -0.473 0.000 1.210 848 Q HN 0.675 nan 8.270 nan 0.000 0.410 849 A N 2.049 124.850 122.820 -0.033 0.000 2.612 849 A HA 0.530 4.850 4.320 0.001 0.000 0.293 849 A C -1.704 176.029 177.584 0.248 0.000 1.075 849 A CA -0.801 51.230 52.037 -0.011 0.000 0.680 849 A CB 0.603 19.616 19.000 0.022 0.000 1.279 849 A HN 0.537 nan 8.150 nan 0.000 0.411 850 Y N -0.224 120.222 120.300 0.244 0.000 2.279 850 Y HA 0.170 4.721 4.550 0.001 0.000 0.350 850 Y C 1.726 177.739 175.900 0.188 0.000 1.288 850 Y CA 0.810 59.106 58.100 0.327 0.000 1.547 850 Y CB -0.062 38.494 38.460 0.161 0.000 1.381 850 Y HN 0.827 nan 8.280 nan 0.000 0.630 851 Y N 0.912 121.075 120.300 -0.227 0.000 2.070 851 Y HA -0.244 4.306 4.550 0.001 0.000 0.280 851 Y C 2.178 177.831 175.900 -0.412 0.000 1.148 851 Y CA 2.248 59.719 58.100 -1.048 0.000 1.125 851 Y CB -0.777 36.793 38.460 -1.484 0.000 0.975 851 Y HN 0.583 nan 8.280 nan 0.000 0.492 852 A N -0.065 122.816 122.820 0.102 0.000 1.877 852 A HA -0.242 4.078 4.320 0.001 0.000 0.216 852 A C 2.127 179.708 177.584 -0.005 0.000 1.186 852 A CA 1.978 54.063 52.037 0.079 0.000 0.620 852 A CB -1.199 17.858 19.000 0.096 0.000 0.822 852 A HN 0.611 nan 8.150 nan 0.000 0.443 853 D N 0.137 120.571 120.400 0.057 0.000 2.190 853 D HA -0.118 4.523 4.640 0.001 0.000 0.200 853 D C 1.952 178.251 176.300 -0.003 0.000 0.992 853 D CA 1.658 55.683 54.000 0.043 0.000 0.854 853 D CB -0.200 40.642 40.800 0.070 0.000 0.936 853 D HN 0.353 nan 8.370 nan 0.000 0.462 854 A N 0.588 123.387 122.820 -0.036 0.000 1.855 854 A HA -0.032 4.288 4.320 0.001 0.000 0.213 854 A C 2.433 179.940 177.584 -0.127 0.000 1.195 854 A CA 1.426 53.439 52.037 -0.040 0.000 0.610 854 A CB -0.804 18.217 19.000 0.035 0.000 0.837 854 A HN 0.332 nan 8.150 nan 0.000 0.444 855 M N 0.966 120.389 119.600 -0.295 0.000 2.116 855 M HA -0.272 4.208 4.480 0.001 0.000 0.255 855 M C 2.195 178.429 176.300 -0.109 0.000 1.075 855 M CA 2.584 57.726 55.300 -0.265 0.000 1.087 855 M CB -0.219 32.215 32.600 -0.278 0.000 1.340 855 M HN 0.599 nan 8.290 nan 0.000 0.402 856 S N -0.029 115.630 115.700 -0.068 0.000 2.395 856 S HA -0.048 4.422 4.470 0.001 0.000 0.225 856 S C 1.833 176.423 174.600 -0.017 0.000 1.027 856 S CA 0.697 58.879 58.200 -0.030 0.000 0.965 856 S CB -0.637 62.555 63.200 -0.014 0.000 0.812 856 S HN 0.466 nan 8.310 nan 0.000 0.482 857 I N 2.222 122.785 120.570 -0.012 0.000 2.118 857 I HA -0.180 3.991 4.170 0.001 0.000 0.241 857 I C 2.132 178.254 176.117 0.009 0.000 1.070 857 I CA 0.917 62.221 61.300 0.006 0.000 1.327 857 I CB -1.481 36.532 38.000 0.021 0.000 1.034 857 I HN 0.374 nan 8.210 nan 0.000 0.405 858 c N 1.116 119.717 118.600 0.002 0.000 2.526 858 c HA 0.025 4.595 4.570 0.001 0.000 0.286 858 c C 1.174 175.260 174.090 -0.006 0.000 1.416 858 c CA -0.344 55.988 56.329 0.005 0.000 1.671 858 c CB -1.986 40.526 42.510 0.005 0.000 1.650 858 c HN 0.435 nan 8.230 nan 0.000 0.590 859 K N 1.516 121.910 120.400 -0.010 0.000 3.451 859 K HA -0.192 4.129 4.320 0.001 0.000 0.273 859 K C -0.145 176.445 176.600 -0.017 0.000 0.944 859 K CA 0.285 56.566 56.287 -0.010 0.000 0.734 859 K CB -1.519 30.979 32.500 -0.003 0.000 1.437 859 K HN 0.644 nan 8.250 nan 0.000 0.454 860 N N -0.091 118.592 118.700 -0.028 0.000 2.698 860 N HA -0.229 4.511 4.740 0.001 0.000 0.258 860 N C -0.184 175.311 175.510 -0.026 0.000 0.978 860 N CA 1.254 54.285 53.050 -0.031 0.000 0.777 860 N CB -0.406 38.070 38.487 -0.018 0.000 0.907 860 N HN 0.499 nan 8.380 nan 0.000 0.543 861 L N 0.076 121.283 121.223 -0.028 0.000 3.347 861 L HA 0.288 4.628 4.340 0.001 0.000 0.306 861 L C 0.639 177.497 176.870 -0.020 0.000 1.301 861 L CA -0.218 54.608 54.840 -0.023 0.000 0.985 861 L CB 0.314 42.364 42.059 -0.014 0.000 1.400 861 L HN 0.077 nan 8.230 nan 0.000 0.601 862 L N 0.771 121.978 121.223 -0.025 0.000 2.473 862 L HA 0.118 4.458 4.340 0.001 0.000 0.265 862 L C -1.816 175.055 176.870 0.002 0.000 1.243 862 L CA -1.511 53.327 54.840 -0.004 0.000 0.822 862 L CB -0.201 41.841 42.059 -0.028 0.000 1.101 862 L HN -0.057 nan 8.230 nan 0.000 0.507 863 P HA -0.006 nan 4.420 nan 0.000 0.264 863 P C 0.441 177.739 177.300 -0.004 0.000 1.229 863 P CA 0.007 63.104 63.100 -0.004 0.000 0.780 863 P CB 0.753 32.477 31.700 0.041 0.000 0.808 864 S N 2.072 117.743 115.700 -0.048 0.000 2.387 864 S HA -0.125 4.345 4.470 0.001 0.000 0.230 864 S C 0.912 175.509 174.600 -0.006 0.000 1.035 864 S CA 1.613 59.797 58.200 -0.027 0.000 1.014 864 S CB -1.036 62.131 63.200 -0.055 0.000 0.836 864 S HN 0.590 nan 8.310 nan 0.000 0.466 865 T N -3.207 111.335 114.554 -0.020 0.000 2.754 865 T HA 0.443 4.794 4.350 0.001 0.000 0.296 865 T C 0.412 175.096 174.700 -0.027 0.000 1.205 865 T CA -0.295 61.799 62.100 -0.010 0.000 1.009 865 T CB 1.510 70.365 68.868 -0.023 0.000 1.368 865 T HN 0.088 nan 8.240 nan 0.000 0.509 866 Q N 0.183 119.960 119.800 -0.038 0.000 2.079 866 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 866 Q C 1.788 177.667 176.000 -0.203 0.000 0.974 866 Q CA 2.381 58.115 55.803 -0.116 0.000 0.840 866 Q CB -0.909 27.773 28.738 -0.093 0.000 0.898 866 Q HN 0.870 nan 8.270 nan 0.000 0.430 867 T N 0.707 115.190 114.554 -0.119 0.000 2.624 867 T HA -0.201 4.150 4.350 0.001 0.000 0.268 867 T C 1.907 176.573 174.700 -0.057 0.000 1.041 867 T CA 1.828 63.873 62.100 -0.091 0.000 1.159 867 T CB -0.858 67.990 68.868 -0.034 0.000 0.863 867 T HN 0.192 nan 8.240 nan 0.000 0.434 868 V N 1.492 121.383 119.914 -0.039 0.000 2.418 868 V HA -0.225 3.895 4.120 0.001 0.000 0.258 868 V C 2.367 178.529 176.094 0.114 0.000 1.088 868 V CA 1.739 64.042 62.300 0.006 0.000 1.091 868 V CB -0.832 30.921 31.823 -0.117 0.000 0.669 868 V HN 0.470 nan 8.190 nan 0.000 0.461 869 L N -0.242 120.965 121.223 -0.027 0.000 2.286 869 L HA 0.010 4.350 4.340 0.001 0.000 0.203 869 L C 2.665 179.497 176.870 -0.064 0.000 1.068 869 L CA 1.065 55.900 54.840 -0.009 0.000 0.811 869 L CB -0.552 41.485 42.059 -0.037 0.000 0.989 869 L HN 0.476 nan 8.230 nan 0.000 0.467 870 S N -0.442 115.003 115.700 -0.426 0.000 2.370 870 S HA -0.222 4.249 4.470 0.001 0.000 0.226 870 S C 1.510 176.186 174.600 0.127 0.000 1.033 870 S CA 1.511 59.587 58.200 -0.206 0.000 1.011 870 S CB -0.517 62.515 63.200 -0.279 0.000 0.852 870 S HN 0.307 nan 8.310 nan 0.000 0.457 871 D N 1.573 122.027 120.400 0.090 0.000 2.158 871 D HA -0.042 4.598 4.640 0.001 0.000 0.197 871 D C 1.868 178.294 176.300 0.211 0.000 0.995 871 D CA 0.882 54.970 54.000 0.146 0.000 0.846 871 D CB -0.294 40.599 40.800 0.155 0.000 0.941 871 D HN 0.328 nan 8.370 nan 0.000 0.456 872 I N -0.075 120.656 120.570 0.269 0.000 2.163 872 I HA -0.255 3.916 4.170 0.001 0.000 0.240 872 I C 2.208 178.560 176.117 0.391 0.000 1.081 872 I CA 0.955 62.471 61.300 0.360 0.000 1.353 872 I CB -1.147 37.047 38.000 0.325 0.000 1.054 872 I HN 0.108 nan 8.210 nan 0.000 0.407 873 Y N 2.390 122.852 120.300 0.270 0.000 2.102 873 Y HA -0.341 4.209 4.550 0.001 0.000 0.280 873 Y C 2.393 178.396 175.900 0.172 0.000 1.178 873 Y CA 2.182 60.428 58.100 0.244 0.000 1.146 873 Y CB -0.172 38.457 38.460 0.281 0.000 0.968 873 Y HN 0.281 nan 8.280 nan 0.000 0.504 874 D N -0.694 119.926 120.400 0.366 0.000 2.123 874 D HA -0.174 4.467 4.640 0.001 0.000 0.196 874 D C 2.312 178.628 176.300 0.026 0.000 0.992 874 D CA 1.709 55.829 54.000 0.200 0.000 0.833 874 D CB -0.373 40.518 40.800 0.153 0.000 0.954 874 D HN 0.352 nan 8.370 nan 0.000 0.455 875 S N -0.139 115.564 115.700 0.004 0.000 2.345 875 S HA -0.117 4.353 4.470 0.001 0.000 0.220 875 S C 1.743 176.080 174.600 -0.438 0.000 1.031 875 S CA 0.944 58.996 58.200 -0.246 0.000 0.996 875 S CB -0.251 62.791 63.200 -0.264 0.000 0.882 875 S HN 0.395 nan 8.310 nan 0.000 0.445 876 W N 0.997 122.305 121.300 0.014 0.000 2.683 876 W HA 0.481 5.142 4.660 0.001 0.000 0.267 876 W C 1.376 177.891 176.519 -0.007 0.000 1.243 876 W CA 0.612 57.998 57.345 0.068 0.000 1.380 876 W CB -0.539 29.000 29.460 0.132 0.000 1.063 876 W HN 0.538 nan 8.180 nan 0.000 0.599 877 G N 0.664 109.423 108.800 -0.069 0.000 2.582 877 G HA2 0.083 4.044 3.960 0.001 0.000 0.222 877 G HA3 0.083 4.044 3.960 0.001 0.000 0.222 877 G C -0.243 174.325 174.900 -0.553 0.000 1.311 877 G CA -0.716 44.052 45.100 -0.553 0.000 0.915 877 G HN 0.582 nan 8.290 nan 0.000 0.528 878 A N 0.082 122.573 122.820 -0.549 0.000 2.524 878 A HA 0.603 4.923 4.320 0.001 0.000 0.271 878 A C 1.945 179.388 177.584 -0.235 0.000 1.097 878 A CA 1.344 53.237 52.037 -0.241 0.000 0.791 878 A CB -0.330 18.591 19.000 -0.132 0.000 1.028 878 A HN 2.526 nan 8.150 nan 0.000 0.518 879 A N 3.111 125.855 122.820 -0.126 0.000 2.093 879 A HA -0.246 4.075 4.320 0.001 0.000 0.222 879 A C 1.649 179.181 177.584 -0.088 0.000 1.162 879 A CA 1.821 53.801 52.037 -0.095 0.000 0.655 879 A CB -0.864 17.942 19.000 -0.323 0.000 0.805 879 A HN 1.082 nan 8.150 nan 0.000 0.461 880 N N -1.668 116.962 118.700 -0.117 0.000 2.449 880 N HA 0.031 4.772 4.740 0.001 0.000 0.191 880 N C 0.949 176.401 175.510 -0.096 0.000 1.161 880 N CA 0.205 53.242 53.050 -0.021 0.000 0.863 880 N CB -0.063 38.408 38.487 -0.027 0.000 0.980 880 N HN 0.336 nan 8.380 nan 0.000 0.458 881 K N 0.149 120.355 120.400 -0.322 0.000 2.504 881 K HA 0.107 4.428 4.320 0.001 0.000 0.199 881 K C -0.937 175.371 176.600 -0.487 0.000 1.028 881 K CA 0.112 56.154 56.287 -0.408 0.000 1.164 881 K CB 0.111 32.305 32.500 -0.511 0.000 0.877 881 K HN 0.312 nan 8.250 nan 0.000 0.508 882 Y N -1.885 118.484 120.300 0.114 0.000 2.536 882 Y HA 0.086 4.637 4.550 0.001 0.000 0.347 882 Y C 1.573 177.528 175.900 0.093 0.000 1.000 882 Y CA -0.906 57.274 58.100 0.135 0.000 1.051 882 Y CB 1.756 40.360 38.460 0.241 0.000 1.259 882 Y HN -0.160 nan 8.280 nan 0.000 0.468 883 S N 0.316 116.145 115.700 0.216 0.000 2.377 883 S HA -0.310 4.160 4.470 0.001 0.000 0.224 883 S C 1.905 176.493 174.600 -0.020 0.000 1.042 883 S CA 2.093 60.328 58.200 0.058 0.000 1.086 883 S CB -0.561 62.643 63.200 0.006 0.000 0.995 883 S HN 0.877 nan 8.310 nan 0.000 0.428 884 H N -1.298 117.638 119.070 -0.225 0.000 2.489 884 H HA -0.113 4.443 4.556 0.001 0.000 0.295 884 H C 1.300 176.333 175.328 -0.491 0.000 1.082 884 H CA 1.879 57.625 56.048 -0.504 0.000 1.295 884 H CB -0.015 29.200 29.762 -0.911 0.000 1.380 884 H HN 0.631 nan 8.280 nan 0.000 0.548 885 Y N -0.679 119.609 120.300 -0.019 0.000 2.498 885 Y HA 0.016 4.566 4.550 0.001 0.000 0.259 885 Y C 2.607 178.468 175.900 -0.065 0.000 1.086 885 Y CA 0.262 58.329 58.100 -0.056 0.000 1.287 885 Y CB 0.326 38.810 38.460 0.040 0.000 1.146 885 Y HN 0.073 nan 8.280 nan 0.000 0.523 886 S N 0.477 116.231 115.700 0.090 0.000 2.574 886 S HA -0.383 4.088 4.470 0.001 0.000 0.307 886 S C 1.832 176.438 174.600 0.010 0.000 1.244 886 S CA 2.237 60.454 58.200 0.029 0.000 1.144 886 S CB -1.169 62.028 63.200 -0.005 0.000 1.130 886 S HN 0.642 nan 8.310 nan 0.000 0.444 887 S N 0.660 116.356 115.700 -0.006 0.000 2.660 887 S HA 0.323 4.794 4.470 0.001 0.000 0.228 887 S C 0.304 174.908 174.600 0.008 0.000 0.966 887 S CA 0.112 58.308 58.200 -0.008 0.000 0.940 887 S CB -0.522 62.664 63.200 -0.024 0.000 0.773 887 S HN 0.437 nan 8.310 nan 0.000 0.535 888 M N 1.615 121.225 119.600 0.017 0.000 2.465 888 M HA 0.460 4.941 4.480 0.001 0.000 0.316 888 M C 0.244 176.538 176.300 -0.010 0.000 1.121 888 M CA -0.628 54.678 55.300 0.010 0.000 0.934 888 M CB 1.747 34.349 32.600 0.004 0.000 1.692 888 M HN -0.153 nan 8.290 nan 0.000 0.444 889 N N 0.068 118.762 118.700 -0.010 0.000 2.409 889 N HA 0.073 4.814 4.740 0.001 0.000 0.174 889 N C -0.107 175.382 175.510 -0.035 0.000 1.037 889 N CA 0.378 53.416 53.050 -0.020 0.000 0.898 889 N CB 0.737 39.216 38.487 -0.013 0.000 1.010 889 N HN 0.601 nan 8.380 nan 0.000 0.445 890 S N -0.251 115.429 115.700 -0.033 0.000 2.541 890 S HA 0.641 5.112 4.470 0.001 0.000 0.271 890 S C -1.502 173.051 174.600 -0.080 0.000 1.133 890 S CA -0.648 57.520 58.200 -0.053 0.000 0.876 890 S CB 0.933 64.116 63.200 -0.028 0.000 1.105 890 S HN 0.028 nan 8.310 nan 0.000 0.470 891 I N 3.420 123.900 120.570 -0.150 0.000 2.867 891 I HA 0.177 4.347 4.170 0.001 0.000 0.282 891 I C -0.110 175.934 176.117 -0.121 0.000 1.437 891 I CA -0.393 60.721 61.300 -0.310 0.000 0.918 891 I CB 1.346 39.062 38.000 -0.474 0.000 1.612 891 I HN 0.479 nan 8.210 nan 0.000 0.592 892 T N 3.404 117.974 114.554 0.025 0.000 2.902 892 T HA 0.388 4.739 4.350 0.001 0.000 0.301 892 T C 0.336 175.042 174.700 0.011 0.000 1.012 892 T CA 0.033 62.123 62.100 -0.017 0.000 1.151 892 T CB 0.791 69.615 68.868 -0.074 0.000 0.946 892 T HN 0.576 nan 8.240 nan 0.000 0.542 893 A N 3.670 126.493 122.820 0.005 0.000 2.343 893 A HA 0.570 4.890 4.320 0.001 0.000 0.308 893 A C -0.595 177.060 177.584 0.117 0.000 1.092 893 A CA -0.965 51.112 52.037 0.066 0.000 0.751 893 A CB 0.656 19.741 19.000 0.142 0.000 1.203 893 A HN 0.924 nan 8.150 nan 0.000 0.452 894 W N 1.820 123.208 121.300 0.147 0.000 2.187 894 W HA 0.329 4.990 4.660 0.001 0.000 0.348 894 W C 0.300 176.901 176.519 0.137 0.000 1.282 894 W CA 0.062 57.499 57.345 0.153 0.000 1.271 894 W CB 0.412 29.924 29.460 0.086 0.000 1.170 894 W HN 0.325 nan 8.180 nan 0.000 0.583 895 I N 2.198 123.068 120.570 0.498 0.000 2.509 895 I HA 0.121 4.291 4.170 0.001 0.000 0.293 895 I C 0.067 176.383 176.117 0.331 0.000 1.020 895 I CA -1.622 59.860 61.300 0.305 0.000 1.088 895 I CB 1.604 39.744 38.000 0.233 0.000 1.267 895 I HN 0.365 nan 8.210 nan 0.000 0.430 896 K N 6.216 126.744 120.400 0.213 0.000 2.491 896 K HA -0.044 4.276 4.320 0.001 0.000 0.279 896 K C 0.325 177.056 176.600 0.218 0.000 1.026 896 K CA 0.053 56.478 56.287 0.229 0.000 1.070 896 K CB 0.544 33.111 32.500 0.111 0.000 0.887 896 K HN 0.617 nan 8.250 nan 0.000 0.481 897 Q N 2.826 122.758 119.800 0.221 0.000 2.352 897 Q HA 0.087 4.427 4.340 0.001 0.000 0.260 897 Q C -0.308 175.697 176.000 0.007 0.000 0.976 897 Q CA -0.521 55.296 55.803 0.023 0.000 0.881 897 Q CB 0.581 29.172 28.738 -0.245 0.000 1.235 897 Q HN 0.698 nan 8.270 nan 0.000 0.419 898 T N -0.363 114.191 114.554 -0.001 0.000 2.802 898 T HA 0.016 4.366 4.350 0.001 0.000 0.305 898 T C 1.414 176.099 174.700 -0.025 0.000 1.053 898 T CA -0.134 61.964 62.100 -0.004 0.000 1.058 898 T CB 0.869 69.736 68.868 -0.001 0.000 0.988 898 T HN 0.797 nan 8.240 nan 0.000 0.539 899 S N 0.850 116.539 115.700 -0.019 0.000 2.370 899 S HA -0.219 4.252 4.470 0.001 0.000 0.226 899 S C 2.302 176.881 174.600 -0.035 0.000 1.033 899 S CA 1.394 59.579 58.200 -0.026 0.000 1.011 899 S CB -1.316 61.873 63.200 -0.017 0.000 0.852 899 S HN 1.037 nan 8.310 nan 0.000 0.457 900 S N 2.096 117.778 115.700 -0.029 0.000 2.383 900 S HA -0.102 4.369 4.470 0.001 0.000 0.227 900 S C 1.814 176.387 174.600 -0.045 0.000 1.026 900 S CA 0.997 59.178 58.200 -0.031 0.000 0.981 900 S CB -0.704 62.484 63.200 -0.021 0.000 0.818 900 S HN 0.667 nan 8.310 nan 0.000 0.472 901 E N 0.899 121.068 120.200 -0.051 0.000 2.160 901 E HA -0.189 4.162 4.350 0.001 0.000 0.195 901 E C 2.377 178.906 176.600 -0.119 0.000 0.991 901 E CA 1.098 57.453 56.400 -0.073 0.000 0.810 901 E CB -0.252 29.405 29.700 -0.071 0.000 0.742 901 E HN 0.659 nan 8.360 nan 0.000 0.466 902 Q N 0.654 120.381 119.800 -0.121 0.000 2.077 902 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 902 Q C 2.147 178.078 176.000 -0.116 0.000 0.989 902 Q CA 1.534 57.250 55.803 -0.145 0.000 0.853 902 Q CB -0.034 28.644 28.738 -0.101 0.000 0.907 902 Q HN 0.284 nan 8.270 nan 0.000 0.418 903 R N -0.537 119.915 120.500 -0.080 0.000 2.189 903 R HA -0.014 4.327 4.340 0.001 0.000 0.223 903 R C 1.495 177.757 176.300 -0.063 0.000 1.092 903 R CA 1.104 57.167 56.100 -0.062 0.000 0.989 903 R CB 0.014 30.287 30.300 -0.045 0.000 0.876 903 R HN 0.004 nan 8.270 nan 0.000 0.457 904 S N 0.414 116.072 115.700 -0.070 0.000 2.622 904 S HA 0.180 4.651 4.470 0.001 0.000 0.236 904 S C 0.892 175.446 174.600 -0.078 0.000 0.956 904 S CA 0.169 58.333 58.200 -0.061 0.000 0.971 904 S CB 0.997 64.169 63.200 -0.046 0.000 0.782 904 S HN 0.599 nan 8.310 nan 0.000 0.468 905 G N 1.870 110.606 108.800 -0.108 0.000 2.402 905 G HA2 -0.249 3.712 3.960 0.001 0.000 0.300 905 G HA3 -0.249 3.712 3.960 0.001 0.000 0.300 905 G C 0.237 175.050 174.900 -0.145 0.000 0.987 905 G CA 0.862 45.881 45.100 -0.135 0.000 0.881 905 G HN 1.005 nan 8.290 nan 0.000 0.512 906 V N -4.977 114.843 119.914 -0.156 0.000 3.167 906 V HA 1.000 5.120 4.120 0.001 0.000 0.310 906 V C -0.090 175.906 176.094 -0.163 0.000 1.207 906 V CA -0.166 62.070 62.300 -0.106 0.000 1.059 906 V CB 1.889 33.697 31.823 -0.024 0.000 1.079 906 V HN 1.219 nan 8.190 nan 0.000 0.446 907 S N -0.229 115.462 115.700 -0.015 0.000 2.611 907 S HA 0.742 5.212 4.470 0.001 0.000 0.268 907 S C -0.536 174.213 174.600 0.248 0.000 1.156 907 S CA 0.085 58.313 58.200 0.047 0.000 0.817 907 S CB 1.740 64.900 63.200 -0.066 0.000 1.122 907 S HN 2.145 nan 8.310 nan 0.000 0.466 908 S N 0.937 116.781 115.700 0.238 0.000 2.730 908 S HA 0.909 5.379 4.470 0.001 0.000 0.284 908 S C -0.010 174.768 174.600 0.296 0.000 1.153 908 S CA -0.044 58.291 58.200 0.226 0.000 0.995 908 S CB 1.185 64.474 63.200 0.149 0.000 1.058 908 S HN 1.313 nan 8.310 nan 0.000 0.552 909 T N -2.247 112.431 114.554 0.206 0.000 2.841 909 T HA 0.657 5.008 4.350 0.001 0.000 0.296 909 T C -1.653 173.170 174.700 0.206 0.000 1.166 909 T CA -0.685 61.524 62.100 0.181 0.000 1.007 909 T CB 1.286 70.171 68.868 0.028 0.000 1.253 909 T HN 0.886 nan 8.240 nan 0.000 0.511 910 Y N 0.717 121.039 120.300 0.035 0.000 2.513 910 Y HA 0.560 5.111 4.550 0.001 0.000 0.340 910 Y C -0.909 174.994 175.900 0.005 0.000 1.055 910 Y CA -0.961 57.151 58.100 0.020 0.000 1.020 910 Y CB 1.937 40.421 38.460 0.040 0.000 1.301 910 Y HN 0.976 nan 8.280 nan 0.000 0.453 911 N N 4.404 122.787 118.700 -0.528 0.000 2.489 911 N HA 0.331 5.072 4.740 0.001 0.000 0.284 911 N C -0.087 175.170 175.510 -0.423 0.000 1.158 911 N CA -0.314 52.517 53.050 -0.365 0.000 0.965 911 N CB 1.339 39.646 38.487 -0.299 0.000 1.195 911 N HN 0.924 nan 8.380 nan 0.000 0.506 912 L N 2.216 123.343 121.223 -0.159 0.000 2.585 912 L HA 0.220 4.560 4.340 0.001 0.000 0.226 912 L C 1.351 178.233 176.870 0.020 0.000 1.113 912 L CA 0.282 55.111 54.840 -0.019 0.000 0.876 912 L CB 0.180 42.198 42.059 -0.068 0.000 1.072 912 L HN 0.589 nan 8.230 nan 0.000 0.468 913 I N -1.401 119.139 120.570 -0.051 0.000 3.673 913 I HA -0.049 4.121 4.170 0.001 0.000 0.281 913 I C 2.278 178.419 176.117 0.040 0.000 1.182 913 I CA 0.878 62.188 61.300 0.015 0.000 1.391 913 I CB 0.160 38.129 38.000 -0.053 0.000 1.383 913 I HN 0.116 nan 8.210 nan 0.000 0.456 914 T N -2.021 112.471 114.554 -0.103 0.000 3.057 914 T HA 0.064 4.415 4.350 0.001 0.000 0.254 914 T C 0.753 175.278 174.700 -0.292 0.000 1.094 914 T CA 0.018 62.031 62.100 -0.146 0.000 1.088 914 T CB -0.063 68.727 68.868 -0.131 0.000 0.934 914 T HN 0.399 nan 8.240 nan 0.000 0.497 915 Q N 0.718 120.203 119.800 -0.524 0.000 2.468 915 Q HA -0.184 4.156 4.340 0.001 0.000 0.289 915 Q C -0.544 175.177 176.000 -0.467 0.000 1.299 915 Q CA 0.430 55.750 55.803 -0.804 0.000 0.838 915 Q CB -2.385 25.995 28.738 -0.598 0.000 1.195 915 Q HN 0.562 nan 8.270 nan 0.000 0.456 916 N N 1.974 120.444 118.700 -0.383 0.000 2.645 916 N HA 0.200 4.941 4.740 0.001 0.000 0.233 916 N C -2.453 173.011 175.510 -0.076 0.000 1.058 916 N CA -2.024 50.924 53.050 -0.169 0.000 0.942 916 N CB 0.866 39.278 38.487 -0.125 0.000 1.210 916 N HN 0.070 nan 8.380 nan 0.000 0.512 917 P HA 0.074 nan 4.420 nan 0.000 0.270 917 P C -0.989 176.355 177.300 0.072 0.000 1.242 917 P CA -0.257 62.926 63.100 0.137 0.000 0.768 917 P CB 0.853 32.661 31.700 0.181 0.000 0.820 918 L N 7.788 129.054 121.223 0.072 0.000 2.341 918 L HA 0.619 4.959 4.340 0.001 0.000 0.278 918 L C -2.043 174.874 176.870 0.078 0.000 1.005 918 L CA -1.852 53.021 54.840 0.054 0.000 0.818 918 L CB 2.274 44.350 42.059 0.028 0.000 1.259 918 L HN 0.305 nan 8.230 nan 0.000 0.418 919 P HA 0.356 nan 4.420 nan 0.000 0.309 919 P C -0.041 177.303 177.300 0.073 0.000 1.302 919 P CA -0.613 62.533 63.100 0.076 0.000 0.835 919 P CB 1.351 33.084 31.700 0.056 0.000 1.324 920 G N -1.043 107.798 108.800 0.068 0.000 2.341 920 G HA2 -0.185 3.776 3.960 0.001 0.000 0.292 920 G HA3 -0.185 3.776 3.960 0.001 0.000 0.292 920 G C -0.050 174.898 174.900 0.081 0.000 1.021 920 G CA 0.058 45.192 45.100 0.057 0.000 0.905 920 G HN 0.426 nan 8.290 nan 0.000 0.508 921 V N 0.746 120.745 119.914 0.142 0.000 2.408 921 V HA 0.144 4.265 4.120 0.001 0.000 0.267 921 V C 1.096 177.329 176.094 0.233 0.000 1.047 921 V CA -0.612 61.813 62.300 0.207 0.000 0.937 921 V CB 0.628 32.626 31.823 0.291 0.000 0.999 921 V HN 0.525 nan 8.190 nan 0.000 0.472 922 N N 2.518 121.309 118.700 0.153 0.000 2.345 922 N HA 0.007 4.748 4.740 0.001 0.000 0.243 922 N C 1.254 176.859 175.510 0.157 0.000 1.246 922 N CA -0.028 53.072 53.050 0.082 0.000 0.863 922 N CB 1.090 39.601 38.487 0.039 0.000 1.096 922 N HN 0.678 nan 8.380 nan 0.000 0.446 923 V N -0.868 119.020 119.914 -0.044 0.000 3.241 923 V HA -0.053 4.067 4.120 0.001 0.000 0.269 923 V C 0.503 176.601 176.094 0.006 0.000 1.151 923 V CA 1.262 63.458 62.300 -0.174 0.000 1.158 923 V CB -0.442 31.187 31.823 -0.323 0.000 0.764 923 V HN 0.559 nan 8.190 nan 0.000 0.508 924 N N 0.626 119.293 118.700 -0.056 0.000 2.389 924 N HA 0.186 4.926 4.740 0.001 0.000 0.260 924 N C -0.166 175.256 175.510 -0.146 0.000 1.191 924 N CA 0.144 52.947 53.050 -0.412 0.000 0.885 924 N CB 0.499 38.645 38.487 -0.569 0.000 1.162 924 N HN 0.609 nan 8.380 nan 0.000 0.512 925 T N 1.165 115.878 114.554 0.265 0.000 2.771 925 T HA 0.342 4.692 4.350 0.001 0.000 0.291 925 T C -2.188 172.728 174.700 0.360 0.000 0.954 925 T CA -1.341 60.912 62.100 0.255 0.000 1.045 925 T CB 1.919 70.912 68.868 0.208 0.000 0.917 925 T HN 0.072 nan 8.240 nan 0.000 0.484 926 P HA 0.188 nan 4.420 nan 0.000 0.286 926 P C -0.108 177.213 177.300 0.035 0.000 1.293 926 P CA -0.443 62.779 63.100 0.204 0.000 0.770 926 P CB 0.305 32.104 31.700 0.165 0.000 1.206 927 N N -2.626 116.040 118.700 -0.056 0.000 2.758 927 N HA -0.099 4.641 4.740 0.001 0.000 0.248 927 N C -1.314 174.094 175.510 -0.171 0.000 1.076 927 N CA -0.082 52.897 53.050 -0.119 0.000 0.696 927 N CB -0.866 37.591 38.487 -0.050 0.000 0.979 927 N HN 0.126 nan 8.380 nan 0.000 0.550 928 V N 2.098 121.864 119.914 -0.247 0.000 2.509 928 V HA 0.267 4.387 4.120 0.001 0.000 0.289 928 V C -0.235 175.700 176.094 -0.265 0.000 1.026 928 V CA -0.730 61.366 62.300 -0.340 0.000 0.872 928 V CB 0.695 32.060 31.823 -0.765 0.000 1.017 928 V HN 0.112 nan 8.190 nan 0.000 0.436 929 Y N 1.992 122.211 120.300 -0.134 0.000 2.511 929 Y HA 0.393 4.944 4.550 0.001 0.000 0.347 929 Y C 1.059 176.990 175.900 0.051 0.000 1.257 929 Y CA 0.125 58.217 58.100 -0.014 0.000 1.469 929 Y CB 0.655 39.124 38.460 0.015 0.000 1.353 929 Y HN 0.677 nan 8.280 nan 0.000 0.617 930 A N 2.241 125.219 122.820 0.263 0.000 3.173 930 A HA 0.463 4.784 4.320 0.001 0.000 0.304 930 A C -0.768 176.934 177.584 0.197 0.000 1.318 930 A CA -0.600 51.586 52.037 0.247 0.000 1.069 930 A CB -1.091 18.015 19.000 0.176 0.000 1.147 930 A HN 0.518 nan 8.150 nan 0.000 0.547 931 V N 1.447 121.482 119.914 0.201 0.000 2.458 931 V HA -0.030 4.090 4.120 0.001 0.000 0.287 931 V C 0.667 176.832 176.094 0.119 0.000 1.009 931 V CA -0.190 62.204 62.300 0.157 0.000 1.091 931 V CB -0.862 31.050 31.823 0.149 0.000 0.960 931 V HN 0.796 nan 8.190 nan 0.000 0.476 932 c N 5.070 123.728 118.600 0.097 0.000 2.362 932 c HA 0.674 5.245 4.570 0.001 0.000 0.363 932 c C 0.483 174.615 174.090 0.070 0.000 1.220 932 c CA -0.649 55.720 56.329 0.067 0.000 2.379 932 c CB 1.072 43.614 42.510 0.053 0.000 2.351 932 c HN 0.641 nan 8.230 nan 0.000 0.582 933 V N 2.200 122.143 119.914 0.049 0.000 2.516 933 V HA 0.274 4.395 4.120 0.001 0.000 0.271 933 V C -0.231 175.887 176.094 0.039 0.000 0.992 933 V CA -0.093 62.245 62.300 0.062 0.000 0.857 933 V CB 0.775 32.594 31.823 -0.006 0.000 1.047 933 V HN 0.919 nan 8.190 nan 0.000 0.455 934 E N 0.000 120.234 120.200 0.057 0.000 2.725 934 E HA 0.000 4.351 4.350 0.001 0.000 0.291 934 E CA 0.000 56.420 56.400 0.033 0.000 0.976 934 E CB 0.000 29.712 29.700 0.020 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440