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 2r16_1_A DATA FIRST_RESID 723 DATA SEQUENCE ATVLSYDGSM FMKIQLPVVM HTEAEDVSLR FRSQRAYGIL MATTSRDSAD DATA SEQUENCE TLRLELDAGR VKLTVNLGXX XXXXXXXKGP ETLFAGYNLN DNEWHTVRVV DATA SEQUENCE RRGKSLKLTV DDQQAMTGQM AGDHTRLEFH NIETGIITER RYLSSVPSNF DATA SEQUENCE IGHLQSLTFN GMAYIDLcKN GDIDYcELNA RFGF 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 723 A HA 0.000 nan 4.320 nan 0.000 0.244 723 A C 0.000 177.564 177.584 -0.033 0.000 1.274 723 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 723 A CB 0.000 19.000 19.000 0.000 0.000 0.831 724 T N 1.892 116.459 114.554 0.021 0.000 2.871 724 T HA 0.437 4.787 4.350 0.000 0.000 0.296 724 T C -0.124 174.661 174.700 0.141 0.000 0.998 724 T CA 0.496 62.651 62.100 0.092 0.000 1.162 724 T CB 0.429 69.373 68.868 0.126 0.000 0.947 724 T HN 0.531 nan 8.240 nan 0.000 0.536 725 V N 4.843 124.863 119.914 0.178 0.000 2.532 725 V HA 0.480 4.600 4.120 0.000 0.000 0.295 725 V C -0.121 176.118 176.094 0.241 0.000 1.041 725 V CA -0.863 61.585 62.300 0.247 0.000 0.926 725 V CB 1.651 33.644 31.823 0.283 0.000 0.992 725 V HN 0.598 nan 8.190 nan 0.000 0.457 726 L N 4.159 125.525 121.223 0.237 0.000 2.333 726 L HA 0.651 4.991 4.340 0.000 0.000 0.280 726 L C -0.039 176.900 176.870 0.114 0.000 1.004 726 L CA 0.470 55.306 54.840 -0.007 0.000 0.820 726 L CB 1.892 43.879 42.059 -0.120 0.000 1.247 726 L HN 0.687 nan 8.230 nan 0.000 0.416 727 S N 3.966 119.612 115.700 -0.091 0.000 2.501 727 S HA 0.721 5.191 4.470 0.000 0.000 0.301 727 S C -1.451 172.987 174.600 -0.270 0.000 1.096 727 S CA -0.259 57.938 58.200 -0.004 0.000 1.063 727 S CB 1.072 64.346 63.200 0.123 0.000 1.042 727 S HN 0.395 nan 8.310 nan 0.000 0.494 728 Y N 1.362 121.566 120.300 -0.159 0.000 2.373 728 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 728 Y C 0.437 176.215 175.900 -0.204 0.000 0.979 728 Y CA -1.227 56.804 58.100 -0.115 0.000 1.080 728 Y CB 1.279 39.756 38.460 0.029 0.000 1.190 728 Y HN 0.696 nan 8.280 nan 0.000 0.446 729 D N 0.265 120.668 120.400 0.005 0.000 2.368 729 D HA 0.230 4.871 4.640 0.000 0.000 0.218 729 D C 1.501 177.786 176.300 -0.024 0.000 1.112 729 D CA 0.551 54.523 54.000 -0.045 0.000 0.834 729 D CB 0.457 41.235 40.800 -0.036 0.000 0.953 729 D HN 0.816 nan 8.370 nan 0.000 0.505 730 G N 0.391 109.202 108.800 0.019 0.000 2.213 730 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 730 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 730 G C 0.826 175.764 174.900 0.063 0.000 0.991 730 G CA 0.432 45.548 45.100 0.028 0.000 0.629 730 G HN 0.822 nan 8.290 nan 0.000 0.517 731 S N -0.602 115.144 115.700 0.076 0.000 2.754 731 S HA 0.737 5.207 4.470 0.000 0.000 0.247 731 S C 0.392 175.082 174.600 0.151 0.000 1.031 731 S CA -0.034 58.221 58.200 0.092 0.000 1.014 731 S CB 0.117 63.352 63.200 0.057 0.000 0.918 731 S HN 0.418 nan 8.310 nan 0.000 0.519 732 M N 1.813 121.533 119.600 0.199 0.000 2.602 732 M HA 0.713 5.193 4.480 0.000 0.000 0.312 732 M C -1.125 175.427 176.300 0.421 0.000 1.181 732 M CA -0.974 54.454 55.300 0.214 0.000 0.910 732 M CB 2.321 34.936 32.600 0.025 0.000 1.723 732 M HN 0.446 nan 8.290 nan 0.000 0.459 733 F N 0.238 120.277 119.950 0.147 0.000 2.662 733 F HA 0.867 5.395 4.527 0.001 0.000 0.312 733 F C -1.613 174.268 175.800 0.135 0.000 1.113 733 F CA -1.114 57.014 58.000 0.213 0.000 0.951 733 F CB 1.853 40.917 39.000 0.106 0.000 1.344 733 F HN 0.535 nan 8.300 nan 0.000 0.462 734 M N 3.914 123.587 119.600 0.121 0.000 2.224 734 M HA 0.403 4.883 4.480 0.000 0.000 0.281 734 M C -2.214 174.181 176.300 0.158 0.000 1.025 734 M CA -0.307 54.964 55.300 -0.047 0.000 0.954 734 M CB 2.138 34.720 32.600 -0.030 0.000 1.639 734 M HN 1.011 nan 8.290 nan 0.000 0.461 735 K N 5.491 126.004 120.400 0.190 0.000 2.292 735 K HA 0.592 4.913 4.320 0.000 0.000 0.257 735 K C -1.299 175.328 176.600 0.046 0.000 0.940 735 K CA -0.696 55.687 56.287 0.160 0.000 0.811 735 K CB 1.501 34.160 32.500 0.266 0.000 1.120 735 K HN 0.668 nan 8.250 nan 0.000 0.428 736 I N 4.346 124.879 120.570 -0.062 0.000 2.307 736 I HA 0.169 4.339 4.170 0.000 0.000 0.289 736 I C -0.326 175.805 176.117 0.024 0.000 1.021 736 I CA -0.130 61.114 61.300 -0.094 0.000 1.224 736 I CB 0.912 38.623 38.000 -0.481 0.000 1.376 736 I HN 0.740 nan 8.210 nan 0.000 0.470 737 Q N 6.992 126.867 119.800 0.125 0.000 2.462 737 Q HA 0.473 4.813 4.340 0.000 0.000 0.247 737 Q C -1.199 174.842 176.000 0.069 0.000 1.044 737 Q CA -0.502 55.357 55.803 0.094 0.000 0.803 737 Q CB 1.000 29.789 28.738 0.086 0.000 1.190 737 Q HN 0.596 nan 8.270 nan 0.000 0.507 738 L N 5.711 126.923 121.223 -0.019 0.000 2.417 738 L HA 0.242 4.582 4.340 0.000 0.000 0.268 738 L C -1.202 175.568 176.870 -0.167 0.000 1.158 738 L CA -1.453 53.255 54.840 -0.219 0.000 0.819 738 L CB 0.681 42.617 42.059 -0.204 0.000 1.112 738 L HN 0.628 nan 8.230 nan 0.000 0.458 739 P HA -0.045 nan 4.420 nan 0.000 0.229 739 P C 0.032 177.286 177.300 -0.076 0.000 1.160 739 P CA 0.815 63.838 63.100 -0.127 0.000 0.777 739 P CB 0.634 32.251 31.700 -0.139 0.000 0.814 740 V N -0.460 119.395 119.914 -0.098 0.000 2.971 740 V HA 0.304 4.425 4.120 0.000 0.000 0.309 740 V C -0.379 175.644 176.094 -0.119 0.000 1.130 740 V CA -1.364 60.899 62.300 -0.062 0.000 0.964 740 V CB 2.737 34.519 31.823 -0.069 0.000 1.029 740 V HN -0.211 nan 8.190 nan 0.000 0.427 741 V N 7.293 127.144 119.914 -0.106 0.000 2.814 741 V HA 0.205 4.326 4.120 0.000 0.000 0.307 741 V C 0.176 175.949 176.094 -0.535 0.000 1.089 741 V CA 0.474 62.532 62.300 -0.404 0.000 1.212 741 V CB 0.987 32.590 31.823 -0.368 0.000 0.912 741 V HN 0.816 nan 8.190 nan 0.000 0.497 742 M N 6.578 125.657 119.600 -0.868 0.000 2.436 742 M HA 0.535 5.015 4.480 0.000 0.000 0.331 742 M C -0.726 174.975 176.300 -0.998 0.000 1.135 742 M CA -0.234 54.528 55.300 -0.897 0.000 0.987 742 M CB 1.597 33.353 32.600 -1.406 0.000 1.687 742 M HN 0.657 nan 8.290 nan 0.000 0.445 743 H N 1.610 120.532 119.070 -0.248 0.000 2.991 743 H HA 0.336 4.892 4.556 0.000 0.000 0.304 743 H C -0.418 174.912 175.328 0.002 0.000 1.040 743 H CA -0.393 55.601 56.048 -0.090 0.000 1.410 743 H CB 1.011 30.740 29.762 -0.055 0.000 1.529 743 H HN 0.603 nan 8.280 nan 0.000 0.509 744 T N -0.114 114.551 114.554 0.185 0.000 2.867 744 T HA 0.219 4.569 4.350 0.000 0.000 0.282 744 T C 1.008 175.805 174.700 0.162 0.000 1.000 744 T CA -0.890 61.332 62.100 0.203 0.000 1.042 744 T CB 2.312 71.380 68.868 0.332 0.000 0.973 744 T HN 0.377 nan 8.240 nan 0.000 0.465 745 E N 0.601 120.871 120.200 0.116 0.000 2.447 745 E HA 0.329 4.679 4.350 0.000 0.000 0.195 745 E C 0.562 177.201 176.600 0.065 0.000 1.028 745 E CA 0.159 56.609 56.400 0.083 0.000 0.876 745 E CB 0.495 30.231 29.700 0.059 0.000 0.885 745 E HN 0.856 nan 8.360 nan 0.000 0.500 746 A N 1.075 123.936 122.820 0.069 0.000 2.577 746 A HA 0.544 4.864 4.320 0.000 0.000 0.297 746 A C -1.457 176.133 177.584 0.011 0.000 1.060 746 A CA -0.756 51.299 52.037 0.029 0.000 0.697 746 A CB 1.329 20.340 19.000 0.019 0.000 1.281 746 A HN -0.060 nan 8.150 nan 0.000 0.402 747 E N 0.706 120.867 120.200 -0.064 0.000 2.340 747 E HA 0.597 4.947 4.350 0.000 0.000 0.273 747 E C -1.695 174.774 176.600 -0.218 0.000 0.891 747 E CA -0.567 55.710 56.400 -0.204 0.000 0.757 747 E CB 2.436 31.927 29.700 -0.348 0.000 1.231 747 E HN 0.455 nan 8.360 nan 0.000 0.439 748 D N 1.836 122.069 120.400 -0.277 0.000 2.505 748 D HA 0.390 5.030 4.640 0.000 0.000 0.250 748 D C -1.471 174.660 176.300 -0.281 0.000 1.164 748 D CA -0.498 53.380 54.000 -0.204 0.000 0.870 748 D CB 1.285 42.016 40.800 -0.115 0.000 1.160 748 D HN 0.177 nan 8.370 nan 0.000 0.549 749 V N 2.841 122.609 119.914 -0.243 0.000 2.540 749 V HA 0.630 4.750 4.120 0.000 0.000 0.302 749 V C 0.014 176.069 176.094 -0.065 0.000 1.035 749 V CA -0.716 61.466 62.300 -0.196 0.000 0.873 749 V CB 1.687 33.372 31.823 -0.231 0.000 0.992 749 V HN 0.656 nan 8.190 nan 0.000 0.428 750 S N 5.179 120.876 115.700 -0.005 0.000 2.548 750 S HA 0.988 5.458 4.470 0.000 0.000 0.286 750 S C -1.024 173.620 174.600 0.073 0.000 1.098 750 S CA -0.810 57.408 58.200 0.030 0.000 0.930 750 S CB 2.260 65.471 63.200 0.019 0.000 1.070 750 S HN 1.073 nan 8.310 nan 0.000 0.480 751 L N -1.378 119.908 121.223 0.104 0.000 2.671 751 L HA 0.777 5.118 4.340 0.000 0.000 0.259 751 L C -1.096 175.893 176.870 0.198 0.000 1.021 751 L CA -1.151 53.778 54.840 0.148 0.000 0.871 751 L CB 1.379 43.531 42.059 0.156 0.000 1.472 751 L HN 0.744 nan 8.230 nan 0.000 0.410 752 R N 0.831 121.469 120.500 0.229 0.000 2.589 752 R HA 0.869 5.209 4.340 0.000 0.000 0.293 752 R C -1.431 175.217 176.300 0.580 0.000 0.963 752 R CA -0.451 55.828 56.100 0.299 0.000 0.905 752 R CB 1.927 32.298 30.300 0.118 0.000 1.144 752 R HN 0.734 nan 8.270 nan 0.000 0.459 753 F N -1.056 119.201 119.950 0.512 0.000 2.626 753 F HA 0.693 5.220 4.527 0.000 0.000 0.311 753 F C -1.124 174.776 175.800 0.166 0.000 1.088 753 F CA -1.310 56.922 58.000 0.386 0.000 0.949 753 F CB 1.854 40.958 39.000 0.173 0.000 1.322 753 F HN 0.339 nan 8.300 nan 0.000 0.461 754 R N 1.993 122.545 120.500 0.086 0.000 2.522 754 R HA 0.689 5.030 4.340 0.000 0.000 0.283 754 R C -1.890 174.478 176.300 0.112 0.000 1.074 754 R CA -0.418 55.545 56.100 -0.227 0.000 0.925 754 R CB 1.979 31.612 30.300 -1.113 0.000 1.205 754 R HN 1.057 nan 8.270 nan 0.000 0.436 755 S N 1.843 117.632 115.700 0.149 0.000 2.552 755 S HA 0.174 4.644 4.470 0.000 0.000 0.272 755 S C -0.390 174.235 174.600 0.042 0.000 1.150 755 S CA -0.590 57.643 58.200 0.054 0.000 0.849 755 S CB 2.108 65.389 63.200 0.134 0.000 1.113 755 S HN 0.769 nan 8.310 nan 0.000 0.458 756 Q N 0.937 120.725 119.800 -0.021 0.000 2.392 756 Q HA 0.222 4.562 4.340 0.000 0.000 0.203 756 Q C 0.058 176.064 176.000 0.010 0.000 0.917 756 Q CA 0.255 56.058 55.803 -0.001 0.000 0.939 756 Q CB 0.300 29.027 28.738 -0.019 0.000 1.063 756 Q HN 0.330 nan 8.270 nan 0.000 0.516 757 R N 0.145 120.647 120.500 0.003 0.000 2.349 757 R HA 0.357 4.697 4.340 0.000 0.000 0.299 757 R C 0.471 176.798 176.300 0.045 0.000 1.027 757 R CA 0.021 56.139 56.100 0.030 0.000 0.958 757 R CB 1.109 31.418 30.300 0.015 0.000 1.047 757 R HN 0.046 nan 8.270 nan 0.000 0.468 758 A N 3.068 125.922 122.820 0.057 0.000 2.066 758 A HA -0.026 4.294 4.320 0.000 0.000 0.218 758 A C -0.064 177.352 177.584 -0.281 0.000 1.157 758 A CA 1.056 53.051 52.037 -0.071 0.000 0.670 758 A CB 0.038 19.017 19.000 -0.034 0.000 0.804 758 A HN 0.621 nan 8.150 nan 0.000 0.453 759 Y N -1.523 118.791 120.300 0.024 0.000 2.462 759 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 759 Y C 0.432 176.349 175.900 0.030 0.000 0.976 759 Y CA -0.233 57.880 58.100 0.021 0.000 1.044 759 Y CB 2.302 40.773 38.460 0.018 0.000 1.230 759 Y HN 0.261 nan 8.280 nan 0.000 0.455 760 G N 2.023 110.916 108.800 0.155 0.000 2.405 760 G HA2 0.321 4.282 3.960 0.000 0.000 0.303 760 G HA3 0.321 4.282 3.960 0.000 0.000 0.303 760 G C -2.154 172.768 174.900 0.037 0.000 1.644 760 G CA -0.990 44.198 45.100 0.148 0.000 0.899 760 G HN 0.529 nan 8.290 nan 0.000 0.667 761 I N 1.182 121.755 120.570 0.004 0.000 2.710 761 I HA 0.313 4.483 4.170 0.000 0.000 0.286 761 I C 0.997 176.903 176.117 -0.351 0.000 1.181 761 I CA -0.104 61.122 61.300 -0.124 0.000 1.430 761 I CB 0.579 38.531 38.000 -0.080 0.000 1.367 761 I HN 0.507 nan 8.210 nan 0.000 0.577 762 L N 5.982 126.960 121.223 -0.407 0.000 2.356 762 L HA 0.288 4.628 4.340 0.000 0.000 0.193 762 L C -0.183 176.463 176.870 -0.374 0.000 1.087 762 L CA 0.210 54.702 54.840 -0.580 0.000 0.817 762 L CB -0.263 41.477 42.059 -0.531 0.000 1.035 762 L HN 0.677 nan 8.230 nan 0.000 0.482 763 M N -0.774 118.694 119.600 -0.219 0.000 2.414 763 M HA 0.755 5.236 4.480 0.000 0.000 0.287 763 M C -1.712 174.539 176.300 -0.082 0.000 1.181 763 M CA -1.298 53.931 55.300 -0.118 0.000 0.933 763 M CB 1.367 33.938 32.600 -0.048 0.000 1.732 763 M HN -0.082 nan 8.290 nan 0.000 0.486 764 A N 1.179 123.964 122.820 -0.059 0.000 2.486 764 A HA 0.863 5.183 4.320 0.000 0.000 0.300 764 A C -0.379 177.171 177.584 -0.057 0.000 1.048 764 A CA -0.176 51.832 52.037 -0.048 0.000 0.696 764 A CB 1.100 20.074 19.000 -0.043 0.000 1.278 764 A HN 1.419 nan 8.150 nan 0.000 0.405 765 T N 0.041 114.553 114.554 -0.071 0.000 2.910 765 T HA 0.647 4.997 4.350 0.000 0.000 0.293 765 T C 0.239 174.936 174.700 -0.004 0.000 1.015 765 T CA 0.368 62.400 62.100 -0.113 0.000 1.094 765 T CB 0.810 69.514 68.868 -0.272 0.000 0.968 765 T HN 1.559 nan 8.240 nan 0.000 0.521 766 T N -0.799 113.788 114.554 0.054 0.000 2.906 766 T HA 0.652 5.002 4.350 0.000 0.000 0.295 766 T C -0.545 174.262 174.700 0.179 0.000 1.061 766 T CA -0.933 61.226 62.100 0.099 0.000 1.000 766 T CB 1.822 70.728 68.868 0.064 0.000 1.103 766 T HN 0.765 nan 8.240 nan 0.000 0.486 767 S N -0.040 115.780 115.700 0.200 0.000 2.482 767 S HA 0.403 4.873 4.470 0.000 0.000 0.303 767 S C 0.989 175.786 174.600 0.329 0.000 1.091 767 S CA -0.937 57.446 58.200 0.305 0.000 1.057 767 S CB 1.216 64.527 63.200 0.185 0.000 1.031 767 S HN 0.736 nan 8.310 nan 0.000 0.485 768 R N 1.808 122.546 120.500 0.396 0.000 2.235 768 R HA 0.027 4.367 4.340 0.000 0.000 0.213 768 R C -0.116 176.343 176.300 0.266 0.000 1.059 768 R CA 0.996 57.165 56.100 0.116 0.000 0.997 768 R CB -0.014 30.175 30.300 -0.184 0.000 0.884 768 R HN 0.583 nan 8.270 nan 0.000 0.462 769 D N -0.739 119.884 120.400 0.371 0.000 2.469 769 D HA 0.063 4.703 4.640 0.000 0.000 0.213 769 D C 0.153 176.565 176.300 0.186 0.000 1.135 769 D CA 0.297 54.487 54.000 0.316 0.000 0.834 769 D CB 0.840 41.795 40.800 0.258 0.000 1.009 769 D HN 0.108 nan 8.370 nan 0.000 0.507 770 S N -1.321 114.499 115.700 0.200 0.000 2.636 770 S HA 0.596 5.066 4.470 0.000 0.000 0.268 770 S C 0.016 174.672 174.600 0.093 0.000 1.159 770 S CA -0.389 57.798 58.200 -0.020 0.000 0.815 770 S CB 1.303 64.500 63.200 -0.005 0.000 1.130 770 S HN -0.130 nan 8.310 nan 0.000 0.471 771 A N 0.090 122.902 122.820 -0.014 0.000 2.278 771 A HA 0.337 4.657 4.320 0.000 0.000 0.212 771 A C 0.079 177.686 177.584 0.039 0.000 1.213 771 A CA 0.077 52.146 52.037 0.053 0.000 0.840 771 A CB -0.980 18.023 19.000 0.005 0.000 0.866 771 A HN 0.722 nan 8.150 nan 0.000 0.489 772 D N 0.330 120.751 120.400 0.036 0.000 2.449 772 D HA 0.373 5.013 4.640 0.000 0.000 0.236 772 D C 0.184 176.516 176.300 0.053 0.000 1.149 772 D CA 1.287 55.306 54.000 0.033 0.000 0.878 772 D CB 0.682 41.517 40.800 0.058 0.000 1.198 772 D HN 0.144 nan 8.370 nan 0.000 0.446 773 T N 1.094 115.667 114.554 0.032 0.000 2.886 773 T HA 0.408 4.758 4.350 0.000 0.000 0.330 773 T C -1.790 172.911 174.700 0.001 0.000 1.488 773 T CA -0.782 61.331 62.100 0.021 0.000 1.054 773 T CB 0.599 69.473 68.868 0.010 0.000 1.348 773 T HN 0.272 nan 8.240 nan 0.000 0.489 774 L N 4.582 125.796 121.223 -0.014 0.000 2.294 774 L HA 0.772 5.112 4.340 0.000 0.000 0.283 774 L C -0.505 176.342 176.870 -0.039 0.000 1.015 774 L CA -0.695 54.127 54.840 -0.031 0.000 0.831 774 L CB 0.697 42.737 42.059 -0.033 0.000 1.217 774 L HN 0.694 nan 8.230 nan 0.000 0.420 775 R N 5.646 126.112 120.500 -0.056 0.000 2.575 775 R HA 0.659 4.999 4.340 0.000 0.000 0.293 775 R C -2.081 174.161 176.300 -0.098 0.000 0.983 775 R CA -0.641 55.418 56.100 -0.069 0.000 0.887 775 R CB 1.744 32.007 30.300 -0.060 0.000 1.184 775 R HN 0.687 nan 8.270 nan 0.000 0.445 776 L N 4.437 125.593 121.223 -0.113 0.000 2.362 776 L HA 0.536 4.876 4.340 0.000 0.000 0.275 776 L C -0.553 176.206 176.870 -0.185 0.000 0.998 776 L CA -0.521 54.230 54.840 -0.148 0.000 0.820 776 L CB 1.920 43.895 42.059 -0.141 0.000 1.270 776 L HN 0.773 nan 8.230 nan 0.000 0.415 777 E N 3.577 123.660 120.200 -0.195 0.000 2.412 777 E HA 0.480 4.830 4.350 0.000 0.000 0.279 777 E C -1.515 174.960 176.600 -0.207 0.000 0.984 777 E CA -1.018 55.265 56.400 -0.195 0.000 0.788 777 E CB 2.067 31.705 29.700 -0.103 0.000 1.277 777 E HN 0.349 nan 8.360 nan 0.000 0.455 778 L N 1.546 122.639 121.223 -0.216 0.000 2.367 778 L HA 0.304 4.644 4.340 0.000 0.000 0.275 778 L C -0.190 176.572 176.870 -0.179 0.000 1.129 778 L CA 0.157 54.879 54.840 -0.197 0.000 0.839 778 L CB 0.401 42.355 42.059 -0.175 0.000 1.133 778 L HN 0.552 nan 8.230 nan 0.000 0.453 779 D N 3.804 124.070 120.400 -0.224 0.000 2.479 779 D HA 0.326 4.966 4.640 0.000 0.000 0.246 779 D C 0.088 176.117 176.300 -0.452 0.000 1.336 779 D CA 0.009 53.803 54.000 -0.343 0.000 0.967 779 D CB 1.707 42.573 40.800 0.110 0.000 1.275 779 D HN 0.673 nan 8.370 nan 0.000 0.577 780 A N 2.773 124.962 122.820 -1.051 0.000 2.822 780 A HA -0.019 4.302 4.320 0.000 0.000 0.287 780 A C 1.475 178.914 177.584 -0.241 0.000 1.479 780 A CA 1.836 53.581 52.037 -0.486 0.000 0.779 780 A CB -2.090 16.817 19.000 -0.155 0.000 1.022 780 A HN 1.764 nan 8.150 nan 0.000 0.532 781 G N -2.464 106.181 108.800 -0.257 0.000 2.184 781 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 781 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 781 G C 0.216 175.087 174.900 -0.049 0.000 0.975 781 G CA 1.153 46.190 45.100 -0.106 0.000 0.642 781 G HN 1.266 nan 8.290 nan 0.000 0.536 782 R N -0.798 119.684 120.500 -0.031 0.000 2.674 782 R HA 0.642 4.982 4.340 0.000 0.000 0.266 782 R C 0.016 176.336 176.300 0.035 0.000 1.016 782 R CA -0.812 55.327 56.100 0.064 0.000 1.062 782 R CB 1.605 32.016 30.300 0.185 0.000 1.142 782 R HN 0.051 nan 8.270 nan 0.000 0.517 783 V N 1.928 121.873 119.914 0.050 0.000 2.461 783 V HA 0.153 4.274 4.120 0.000 0.000 0.275 783 V C 0.124 176.196 176.094 -0.037 0.000 1.047 783 V CA -0.259 62.023 62.300 -0.030 0.000 0.955 783 V CB 0.991 32.800 31.823 -0.024 0.000 0.988 783 V HN 0.565 nan 8.190 nan 0.000 0.471 784 K N 4.860 125.160 120.400 -0.168 0.000 2.265 784 K HA 0.541 4.861 4.320 0.000 0.000 0.267 784 K C -1.145 175.253 176.600 -0.337 0.000 0.994 784 K CA -0.753 55.254 56.287 -0.467 0.000 0.860 784 K CB 1.345 33.560 32.500 -0.475 0.000 1.099 784 K HN 0.531 nan 8.250 nan 0.000 0.448 785 L N 3.760 124.776 121.223 -0.344 0.000 2.275 785 L HA 0.425 4.765 4.340 0.000 0.000 0.288 785 L C -1.076 175.659 176.870 -0.225 0.000 1.046 785 L CA 0.412 55.119 54.840 -0.221 0.000 0.805 785 L CB 1.741 43.705 42.059 -0.158 0.000 1.193 785 L HN 0.595 nan 8.230 nan 0.000 0.426 786 T N 4.646 119.106 114.554 -0.156 0.000 2.812 786 T HA 0.658 5.009 4.350 0.000 0.000 0.282 786 T C -0.881 173.774 174.700 -0.075 0.000 0.990 786 T CA -0.423 61.608 62.100 -0.114 0.000 0.960 786 T CB 1.513 70.325 68.868 -0.093 0.000 0.948 786 T HN 0.361 nan 8.240 nan 0.000 0.438 787 V N 4.042 123.922 119.914 -0.057 0.000 2.487 787 V HA 0.621 4.742 4.120 0.000 0.000 0.298 787 V C -0.420 175.659 176.094 -0.026 0.000 1.028 787 V CA -0.920 61.359 62.300 -0.035 0.000 0.860 787 V CB 1.877 33.682 31.823 -0.029 0.000 0.991 787 V HN 0.797 nan 8.190 nan 0.000 0.427 788 N N 4.013 122.700 118.700 -0.020 0.000 2.352 788 N HA 0.538 5.278 4.740 0.000 0.000 0.291 788 N C -0.435 175.055 175.510 -0.034 0.000 1.040 788 N CA -0.573 52.459 53.050 -0.030 0.000 0.864 788 N CB 2.117 40.586 38.487 -0.029 0.000 1.440 788 N HN 0.603 nan 8.380 nan 0.000 0.483 789 L N 1.884 123.065 121.223 -0.071 0.000 3.069 789 L HA 0.535 4.875 4.340 0.000 0.000 0.271 789 L C 0.872 177.519 176.870 -0.372 0.000 1.201 789 L CA -0.209 54.567 54.840 -0.108 0.000 1.015 789 L CB -0.000 42.053 42.059 -0.009 0.000 1.371 789 L HN 0.774 nan 8.230 nan 0.000 0.574 801 G N 0.993 109.756 108.800 -0.062 0.000 2.353 801 G HA2 0.061 4.021 3.960 0.000 0.000 0.424 801 G HA3 0.061 4.021 3.960 0.000 0.000 0.424 801 G C -3.258 171.625 174.900 -0.028 0.000 1.320 801 G CA -0.719 44.359 45.100 -0.037 0.000 0.995 801 G HN -0.077 nan 8.290 nan 0.000 0.580 802 P HA 0.407 nan 4.420 nan 0.000 0.281 802 P C -0.548 176.744 177.300 -0.013 0.000 1.252 802 P CA 0.118 63.207 63.100 -0.018 0.000 0.778 802 P CB 1.302 32.993 31.700 -0.014 0.000 0.895 803 E N 1.520 121.708 120.200 -0.020 0.000 2.277 803 E HA 0.694 5.044 4.350 0.000 0.000 0.266 803 E C -1.134 175.438 176.600 -0.045 0.000 0.901 803 E CA -0.780 55.610 56.400 -0.017 0.000 0.782 803 E CB 1.600 31.296 29.700 -0.007 0.000 1.228 803 E HN 0.145 nan 8.360 nan 0.000 0.424 804 T N 2.036 116.562 114.554 -0.046 0.000 2.916 804 T HA 0.610 4.960 4.350 0.000 0.000 0.292 804 T C -1.583 173.052 174.700 -0.108 0.000 1.055 804 T CA -0.673 61.352 62.100 -0.125 0.000 1.009 804 T CB 1.239 70.021 68.868 -0.144 0.000 1.118 804 T HN 0.458 nan 8.240 nan 0.000 0.497 805 L N 2.047 123.129 121.223 -0.235 0.000 2.513 805 L HA 0.717 5.057 4.340 0.000 0.000 0.261 805 L C -2.102 174.607 176.870 -0.269 0.000 0.945 805 L CA -0.556 54.213 54.840 -0.119 0.000 0.848 805 L CB 1.458 43.479 42.059 -0.064 0.000 1.334 805 L HN 0.616 nan 8.230 nan 0.000 0.407 806 F N 3.137 123.089 119.950 0.003 0.000 2.522 806 F HA 0.906 5.433 4.527 0.000 0.000 0.324 806 F C 0.303 176.112 175.800 0.016 0.000 1.077 806 F CA -0.248 57.754 58.000 0.003 0.000 0.944 806 F CB 2.256 41.258 39.000 0.004 0.000 1.175 806 F HN 0.630 nan 8.300 nan 0.000 0.468 807 A N 1.687 124.629 122.820 0.203 0.000 2.520 807 A HA 0.801 5.121 4.320 0.000 0.000 0.298 807 A C -0.262 177.406 177.584 0.139 0.000 1.051 807 A CA -0.244 51.881 52.037 0.145 0.000 0.690 807 A CB 1.190 20.244 19.000 0.090 0.000 1.281 807 A HN 1.720 nan 8.150 nan 0.000 0.402 808 G N -0.098 108.791 108.800 0.149 0.000 2.814 808 G HA2 0.390 4.350 3.960 0.000 0.000 0.677 808 G HA3 0.390 4.350 3.960 0.000 0.000 0.677 808 G C -0.677 174.322 174.900 0.166 0.000 1.429 808 G CA 0.348 45.505 45.100 0.095 0.000 0.868 808 G HN 2.489 nan 8.290 nan 0.000 0.553 809 Y N -2.282 118.008 120.300 -0.017 0.000 2.624 809 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 809 Y C 0.263 176.136 175.900 -0.045 0.000 1.155 809 Y CA -0.853 57.229 58.100 -0.029 0.000 1.046 809 Y CB 0.863 39.310 38.460 -0.022 0.000 1.316 809 Y HN 0.998 nan 8.280 nan 0.000 0.457 810 N N 1.399 120.137 118.700 0.063 0.000 2.727 810 N HA -0.193 4.547 4.740 0.000 0.000 0.249 810 N C 0.015 175.460 175.510 -0.108 0.000 1.048 810 N CA 1.237 54.291 53.050 0.007 0.000 0.714 810 N CB -0.985 37.558 38.487 0.092 0.000 0.959 810 N HN 0.907 nan 8.380 nan 0.000 0.544 811 L N -0.263 120.872 121.223 -0.145 0.000 2.509 811 L HA -0.003 4.337 4.340 0.000 0.000 0.222 811 L C 1.425 178.294 176.870 -0.002 0.000 1.123 811 L CA 0.402 55.071 54.840 -0.285 0.000 0.856 811 L CB -0.172 41.749 42.059 -0.231 0.000 0.985 811 L HN 0.255 nan 8.230 nan 0.000 0.456 812 N N -0.188 118.541 118.700 0.049 0.000 2.843 812 N HA -0.074 4.666 4.740 0.000 0.000 0.284 812 N C 0.163 175.717 175.510 0.074 0.000 1.274 812 N CA 0.084 53.189 53.050 0.092 0.000 1.045 812 N CB -0.182 38.337 38.487 0.053 0.000 1.370 812 N HN 0.325 nan 8.380 nan 0.000 0.525 813 D N -0.797 119.663 120.400 0.101 0.000 2.340 813 D HA -0.009 4.631 4.640 0.000 0.000 0.217 813 D C 0.241 176.564 176.300 0.038 0.000 1.081 813 D CA -0.497 53.547 54.000 0.073 0.000 0.842 813 D CB -0.257 40.596 40.800 0.088 0.000 0.934 813 D HN 0.085 nan 8.370 nan 0.000 0.511 814 N N 0.285 119.002 118.700 0.029 0.000 2.741 814 N HA -0.164 4.576 4.740 0.000 0.000 0.251 814 N C -1.046 174.380 175.510 -0.139 0.000 1.112 814 N CA 0.712 53.732 53.050 -0.051 0.000 0.750 814 N CB -0.620 37.842 38.487 -0.042 0.000 1.119 814 N HN 0.396 nan 8.380 nan 0.000 0.561 815 E N -0.984 119.134 120.200 -0.136 0.000 2.222 815 E HA 0.258 4.608 4.350 0.000 0.000 0.267 815 E C 0.020 176.332 176.600 -0.481 0.000 0.963 815 E CA -0.562 55.681 56.400 -0.262 0.000 0.837 815 E CB 0.335 29.907 29.700 -0.212 0.000 1.183 815 E HN 0.168 nan 8.360 nan 0.000 0.403 816 W N 1.566 122.638 121.300 -0.380 0.000 2.210 816 W HA 0.084 4.744 4.660 0.000 0.000 0.330 816 W C 0.870 176.894 176.519 -0.825 0.000 1.334 816 W CA 0.384 57.468 57.345 -0.436 0.000 1.227 816 W CB 0.469 29.780 29.460 -0.247 0.000 1.178 816 W HN 0.238 nan 8.180 nan 0.000 0.560 817 H N 0.735 119.649 119.070 -0.260 0.000 2.865 817 H HA 0.375 4.931 4.556 0.000 0.000 0.372 817 H C -0.551 174.604 175.328 -0.289 0.000 1.173 817 H CA -0.831 54.975 56.048 -0.402 0.000 1.147 817 H CB 2.122 31.425 29.762 -0.765 0.000 1.805 817 H HN 0.152 nan 8.280 nan 0.000 0.553 818 T N 0.802 115.367 114.554 0.018 0.000 2.888 818 T HA 0.494 4.844 4.350 0.000 0.000 0.284 818 T C -1.078 173.721 174.700 0.165 0.000 1.017 818 T CA -0.636 61.517 62.100 0.088 0.000 1.022 818 T CB 0.988 69.885 68.868 0.049 0.000 1.013 818 T HN 0.286 nan 8.240 nan 0.000 0.465 819 V N 5.229 125.263 119.914 0.200 0.000 2.709 819 V HA 0.800 4.920 4.120 0.000 0.000 0.308 819 V C -0.958 175.188 176.094 0.087 0.000 1.062 819 V CA -0.925 61.472 62.300 0.162 0.000 0.901 819 V CB 1.913 33.856 31.823 0.201 0.000 1.003 819 V HN 0.973 nan 8.190 nan 0.000 0.425 820 R N 4.213 124.741 120.500 0.048 0.000 2.532 820 R HA 0.758 5.098 4.340 0.000 0.000 0.297 820 R C -2.152 174.142 176.300 -0.010 0.000 0.984 820 R CA -0.409 55.699 56.100 0.012 0.000 0.884 820 R CB 2.082 32.386 30.300 0.008 0.000 1.182 820 R HN 0.634 nan 8.270 nan 0.000 0.442 821 V N 5.860 125.750 119.914 -0.040 0.000 2.495 821 V HA 0.570 4.690 4.120 0.000 0.000 0.298 821 V C -1.187 174.860 176.094 -0.078 0.000 1.031 821 V CA -0.465 61.801 62.300 -0.057 0.000 0.871 821 V CB 1.944 33.725 31.823 -0.071 0.000 0.988 821 V HN 0.554 nan 8.190 nan 0.000 0.432 822 V N 7.755 127.634 119.914 -0.059 0.000 2.409 822 V HA 0.604 4.724 4.120 0.000 0.000 0.291 822 V C 0.004 176.068 176.094 -0.051 0.000 1.020 822 V CA -0.647 61.617 62.300 -0.061 0.000 0.848 822 V CB 1.602 33.401 31.823 -0.040 0.000 0.990 822 V HN 0.920 nan 8.190 nan 0.000 0.430 823 R N 4.520 124.985 120.500 -0.058 0.000 2.494 823 R HA 0.622 4.962 4.340 0.000 0.000 0.305 823 R C -0.959 175.329 176.300 -0.020 0.000 0.959 823 R CA -0.795 55.284 56.100 -0.035 0.000 0.864 823 R CB 1.171 31.450 30.300 -0.035 0.000 1.159 823 R HN 0.570 nan 8.270 nan 0.000 0.446 824 R N 3.261 123.757 120.500 -0.006 0.000 2.407 824 R HA 0.269 4.609 4.340 0.000 0.000 0.298 824 R C 0.328 176.635 176.300 0.012 0.000 1.166 824 R CA 0.133 56.235 56.100 0.004 0.000 1.006 824 R CB 1.344 31.645 30.300 0.001 0.000 1.145 824 R HN 1.031 nan 8.270 nan 0.000 0.538 825 G N 3.361 112.174 108.800 0.022 0.000 2.629 825 G HA2 -0.440 3.520 3.960 0.000 0.000 0.313 825 G HA3 -0.440 3.520 3.960 0.000 0.000 0.313 825 G C 0.722 175.638 174.900 0.028 0.000 1.217 825 G CA 0.573 45.690 45.100 0.029 0.000 0.994 825 G HN 0.566 nan 8.290 nan 0.000 0.549 826 K N 0.907 121.321 120.400 0.024 0.000 2.432 826 K HA 0.209 4.529 4.320 0.000 0.000 0.196 826 K C 0.908 177.517 176.600 0.014 0.000 1.038 826 K CA 0.804 57.105 56.287 0.023 0.000 0.986 826 K CB 0.060 32.574 32.500 0.023 0.000 0.782 826 K HN 0.255 nan 8.250 nan 0.000 0.485 827 S N 1.357 117.063 115.700 0.010 0.000 2.499 827 S HA 0.350 4.821 4.470 0.000 0.000 0.279 827 S C -0.309 174.290 174.600 -0.002 0.000 1.219 827 S CA -0.546 57.657 58.200 0.005 0.000 1.062 827 S CB 1.023 64.225 63.200 0.004 0.000 0.978 827 S HN 0.118 nan 8.310 nan 0.000 0.489 828 L N 2.927 124.148 121.223 -0.004 0.000 2.362 828 L HA 0.615 4.955 4.340 0.000 0.000 0.271 828 L C -0.328 176.536 176.870 -0.010 0.000 1.002 828 L CA -0.567 54.266 54.840 -0.012 0.000 0.818 828 L CB 2.044 44.093 42.059 -0.016 0.000 1.298 828 L HN 0.506 nan 8.230 nan 0.000 0.420 829 K N 3.197 123.588 120.400 -0.015 0.000 2.482 829 K HA 0.602 4.923 4.320 0.000 0.000 0.251 829 K C -1.982 174.610 176.600 -0.013 0.000 0.936 829 K CA -0.665 55.617 56.287 -0.009 0.000 0.791 829 K CB 2.397 34.893 32.500 -0.006 0.000 1.213 829 K HN 0.361 nan 8.250 nan 0.000 0.428 830 L N 2.701 123.921 121.223 -0.004 0.000 2.381 830 L HA 0.574 4.915 4.340 0.000 0.000 0.274 830 L C -1.587 175.294 176.870 0.018 0.000 0.988 830 L CA 0.199 55.038 54.840 -0.002 0.000 0.824 830 L CB 2.246 44.300 42.059 -0.010 0.000 1.263 830 L HN 0.636 nan 8.230 nan 0.000 0.410 831 T N 4.143 118.711 114.554 0.024 0.000 2.881 831 T HA 0.650 5.001 4.350 0.000 0.000 0.290 831 T C -1.024 173.709 174.700 0.054 0.000 1.000 831 T CA -0.475 61.648 62.100 0.037 0.000 0.978 831 T CB 1.790 70.675 68.868 0.029 0.000 0.997 831 T HN 0.319 nan 8.240 nan 0.000 0.443 832 V N 2.976 122.929 119.914 0.065 0.000 2.459 832 V HA 0.354 4.474 4.120 0.000 0.000 0.295 832 V C -0.030 176.104 176.094 0.067 0.000 1.029 832 V CA -0.637 61.714 62.300 0.084 0.000 0.874 832 V CB 1.468 33.344 31.823 0.088 0.000 0.985 832 V HN 1.032 nan 8.190 nan 0.000 0.438 833 D N 2.909 123.354 120.400 0.075 0.000 2.837 833 D HA -0.198 4.443 4.640 0.000 0.000 0.230 833 D C 0.613 176.936 176.300 0.039 0.000 1.152 833 D CA 1.499 55.535 54.000 0.060 0.000 0.736 833 D CB -0.929 39.917 40.800 0.078 0.000 1.084 833 D HN 1.019 nan 8.370 nan 0.000 0.429 834 D N -1.200 119.222 120.400 0.036 0.000 2.751 834 D HA -0.213 4.427 4.640 0.000 0.000 0.233 834 D C 0.627 176.945 176.300 0.029 0.000 1.149 834 D CA 1.175 55.191 54.000 0.027 0.000 0.682 834 D CB 0.008 40.818 40.800 0.017 0.000 1.068 834 D HN 0.374 nan 8.370 nan 0.000 0.429 835 Q N -0.230 119.593 119.800 0.038 0.000 2.846 835 Q HA 0.244 4.585 4.340 0.000 0.000 0.185 835 Q C 0.843 176.868 176.000 0.042 0.000 1.105 835 Q CA -0.311 55.518 55.803 0.043 0.000 0.724 835 Q CB -0.350 28.422 28.738 0.055 0.000 4.033 835 Q HN 0.641 nan 8.270 nan 0.000 0.373 836 Q N -0.038 119.792 119.800 0.049 0.000 2.327 836 Q HA 0.527 4.867 4.340 0.000 0.000 0.254 836 Q C -0.938 175.086 176.000 0.040 0.000 0.952 836 Q CA -0.407 55.421 55.803 0.041 0.000 0.884 836 Q CB 0.848 29.613 28.738 0.044 0.000 1.224 836 Q HN 0.447 nan 8.270 nan 0.000 0.422 837 A N 5.800 128.639 122.820 0.031 0.000 2.444 837 A HA 0.315 4.636 4.320 0.000 0.000 0.273 837 A C -0.030 177.571 177.584 0.028 0.000 1.136 837 A CA -0.511 51.542 52.037 0.026 0.000 0.799 837 A CB 0.009 19.020 19.000 0.018 0.000 1.081 837 A HN 0.764 nan 8.150 nan 0.000 0.509 838 M N 3.185 122.805 119.600 0.033 0.000 2.185 838 M HA 0.300 4.781 4.480 0.000 0.000 0.357 838 M C 0.614 176.928 176.300 0.023 0.000 1.260 838 M CA 0.145 55.467 55.300 0.035 0.000 1.124 838 M CB 0.399 33.029 32.600 0.049 0.000 1.600 838 M HN 0.793 nan 8.290 nan 0.000 0.467 839 T N 0.099 114.666 114.554 0.022 0.000 2.912 839 T HA 0.957 5.307 4.350 0.000 0.000 0.288 839 T C -0.003 174.706 174.700 0.015 0.000 1.030 839 T CA -0.742 61.366 62.100 0.015 0.000 1.020 839 T CB 2.449 71.325 68.868 0.013 0.000 1.056 839 T HN 0.835 nan 8.240 nan 0.000 0.480 840 G N 0.080 108.886 108.800 0.010 0.000 2.677 840 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 840 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 840 G C -2.040 172.865 174.900 0.008 0.000 1.435 840 G CA -0.849 44.257 45.100 0.011 0.000 0.826 840 G HN 0.804 nan 8.290 nan 0.000 0.491 841 Q N 0.657 120.464 119.800 0.011 0.000 2.321 841 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 841 Q C 0.142 176.150 176.000 0.014 0.000 1.032 841 Q CA -0.697 55.113 55.803 0.012 0.000 0.784 841 Q CB 1.460 30.205 28.738 0.012 0.000 1.264 841 Q HN 0.517 nan 8.270 nan 0.000 0.448 842 M N 2.197 121.806 119.600 0.016 0.000 2.248 842 M HA 0.366 4.846 4.480 0.000 0.000 0.337 842 M C 0.141 176.458 176.300 0.028 0.000 1.121 842 M CA -0.148 55.165 55.300 0.022 0.000 1.155 842 M CB 0.420 33.038 32.600 0.029 0.000 1.514 842 M HN 0.771 nan 8.290 nan 0.000 0.452 843 A N 2.036 124.875 122.820 0.031 0.000 2.304 843 A HA 0.737 5.057 4.320 0.000 0.000 0.271 843 A C 0.759 178.377 177.584 0.057 0.000 1.091 843 A CA 0.403 52.462 52.037 0.036 0.000 0.812 843 A CB 0.039 19.058 19.000 0.032 0.000 1.056 843 A HN 1.192 nan 8.150 nan 0.000 0.489 844 G N -1.190 107.642 108.800 0.052 0.000 2.698 844 G HA2 0.273 4.233 3.960 0.000 0.000 0.225 844 G HA3 0.273 4.233 3.960 0.000 0.000 0.225 844 G C 0.200 175.124 174.900 0.041 0.000 1.345 844 G CA 0.583 45.725 45.100 0.069 0.000 0.871 844 G HN 1.670 nan 8.290 nan 0.000 0.540 845 D N -0.712 119.679 120.400 -0.015 0.000 2.369 845 D HA 0.312 4.952 4.640 0.000 0.000 0.211 845 D C 0.899 177.119 176.300 -0.134 0.000 1.077 845 D CA 0.783 54.723 54.000 -0.101 0.000 0.842 845 D CB -0.214 nan 40.800 nan 0.000 0.947 845 D HN 0.705 nan 8.370 nan 0.000 0.509 846 H N 0.164 119.237 119.070 0.006 0.000 2.646 846 H HA 0.339 4.895 4.556 0.000 0.000 0.325 846 H C 1.036 176.373 175.328 0.016 0.000 1.075 846 H CA 1.015 57.069 56.048 0.011 0.000 1.421 846 H CB 1.905 31.675 29.762 0.015 0.000 1.461 846 H HN 0.335 nan 8.280 nan 0.000 0.525 847 T N 0.418 115.043 114.554 0.120 0.000 2.975 847 T HA 0.185 4.535 4.350 0.000 0.000 0.261 847 T C 0.769 175.529 174.700 0.101 0.000 0.984 847 T CA -0.342 61.810 62.100 0.087 0.000 0.911 847 T CB 0.701 69.599 68.868 0.050 0.000 1.127 847 T HN 0.360 nan 8.240 nan 0.000 0.514 848 R N 0.998 121.575 120.500 0.128 0.000 2.393 848 R HA 0.628 4.968 4.340 0.000 0.000 0.310 848 R C -1.414 174.985 176.300 0.166 0.000 0.968 848 R CA -0.880 55.306 56.100 0.143 0.000 0.867 848 R CB 1.728 32.109 30.300 0.135 0.000 1.124 848 R HN 0.164 nan 8.270 nan 0.000 0.450 849 L N 2.583 123.918 121.223 0.186 0.000 2.257 849 L HA 0.236 4.576 4.340 0.000 0.000 0.290 849 L C -0.117 176.901 176.870 0.247 0.000 1.044 849 L CA 0.071 55.036 54.840 0.209 0.000 0.810 849 L CB 1.100 43.298 42.059 0.231 0.000 1.193 849 L HN 0.566 nan 8.230 nan 0.000 0.425 850 E N 5.321 125.628 120.200 0.180 0.000 2.259 850 E HA 0.477 4.827 4.350 0.000 0.000 0.281 850 E C -1.538 175.103 176.600 0.068 0.000 1.027 850 E CA -0.474 55.927 56.400 0.002 0.000 0.838 850 E CB 0.596 30.324 29.700 0.046 0.000 1.066 850 E HN 0.518 nan 8.360 nan 0.000 0.401 851 F N 1.539 121.313 119.950 -0.293 0.000 2.641 851 F HA 0.406 4.933 4.527 0.000 0.000 0.308 851 F C -0.229 175.326 175.800 -0.407 0.000 1.105 851 F CA -0.828 57.026 58.000 -0.243 0.000 0.964 851 F CB 1.165 40.100 39.000 -0.107 0.000 1.294 851 F HN 0.424 nan 8.300 nan 0.000 0.442 852 H N 0.028 119.132 119.070 0.056 0.000 2.681 852 H HA 0.331 4.887 4.556 0.000 0.000 0.268 852 H C -0.544 174.824 175.328 0.068 0.000 0.967 852 H CA 0.167 56.200 56.048 -0.024 0.000 1.233 852 H CB 0.582 30.328 29.762 -0.028 0.000 1.445 852 H HN 0.486 nan 8.280 nan 0.000 0.494 853 N N 0.855 119.704 118.700 0.249 0.000 2.262 853 N HA 0.354 5.094 4.740 0.000 0.000 0.295 853 N C -0.806 174.709 175.510 0.009 0.000 1.161 853 N CA -0.468 52.650 53.050 0.114 0.000 0.767 853 N CB 2.862 41.394 38.487 0.075 0.000 1.499 853 N HN -0.025 nan 8.380 nan 0.000 0.476 854 I N 1.080 121.574 120.570 -0.128 0.000 2.382 854 I HA 0.263 4.433 4.170 0.000 0.000 0.286 854 I C -0.078 175.968 176.117 -0.118 0.000 1.002 854 I CA -0.426 60.726 61.300 -0.246 0.000 1.135 854 I CB 1.324 39.028 38.000 -0.494 0.000 1.288 854 I HN 0.186 nan 8.210 nan 0.000 0.448 855 E N 4.734 124.897 120.200 -0.061 0.000 2.212 855 E HA 0.603 4.953 4.350 0.000 0.000 0.268 855 E C -0.749 175.851 176.600 0.001 0.000 0.902 855 E CA -0.669 55.734 56.400 0.006 0.000 0.779 855 E CB 2.811 32.518 29.700 0.011 0.000 1.172 855 E HN 0.645 nan 8.360 nan 0.000 0.409 856 T N -1.943 112.644 114.554 0.056 0.000 2.896 856 T HA 0.618 4.968 4.350 0.000 0.000 0.297 856 T C 0.821 175.567 174.700 0.077 0.000 1.108 856 T CA 0.047 62.140 62.100 -0.012 0.000 1.004 856 T CB 1.884 70.754 68.868 0.003 0.000 1.159 856 T HN 0.637 nan 8.240 nan 0.000 0.499 857 G N 1.751 110.470 108.800 -0.134 0.000 3.444 857 G HA2 -0.201 3.759 3.960 0.000 0.000 0.222 857 G HA3 -0.201 3.759 3.960 0.000 0.000 0.222 857 G C -0.085 174.904 174.900 0.149 0.000 1.358 857 G CA 0.320 45.446 45.100 0.042 0.000 0.880 857 G HN 1.098 nan 8.290 nan 0.000 0.555 858 I N 1.370 122.048 120.570 0.179 0.000 2.619 858 I HA 0.439 4.609 4.170 0.000 0.000 0.292 858 I C -0.056 176.085 176.117 0.041 0.000 1.100 858 I CA -1.030 60.328 61.300 0.097 0.000 1.043 858 I CB 2.245 40.295 38.000 0.083 0.000 1.239 858 I HN 0.109 nan 8.210 nan 0.000 0.420 859 I N 4.905 125.474 120.570 -0.001 0.000 2.421 859 I HA 0.038 4.208 4.170 0.000 0.000 0.291 859 I C 1.431 177.511 176.117 -0.062 0.000 1.089 859 I CA 0.159 61.445 61.300 -0.023 0.000 1.354 859 I CB 0.961 38.948 38.000 -0.022 0.000 1.413 859 I HN 0.765 nan 8.210 nan 0.000 0.513 860 T N 0.863 115.360 114.554 -0.095 0.000 3.044 860 T HA 0.001 4.351 4.350 0.000 0.000 0.255 860 T C 0.721 175.348 174.700 -0.121 0.000 1.073 860 T CA 0.029 62.032 62.100 -0.162 0.000 1.125 860 T CB 0.084 68.771 68.868 -0.303 0.000 0.908 860 T HN 0.415 nan 8.240 nan 0.000 0.480 861 E N 1.348 121.500 120.200 -0.080 0.000 2.014 861 E HA 0.350 4.700 4.350 0.000 0.000 0.275 861 E C 0.561 177.120 176.600 -0.069 0.000 0.997 861 E CA -0.438 55.918 56.400 -0.073 0.000 0.804 861 E CB 0.504 30.182 29.700 -0.036 0.000 1.090 861 E HN 0.334 nan 8.360 nan 0.000 0.401 862 R N 3.455 123.896 120.500 -0.098 0.000 2.509 862 R HA 0.225 4.565 4.340 0.000 0.000 0.297 862 R C 1.683 177.913 176.300 -0.117 0.000 0.951 862 R CA -0.197 55.852 56.100 -0.084 0.000 1.103 862 R CB 0.352 30.607 30.300 -0.077 0.000 1.283 862 R HN 0.363 nan 8.270 nan 0.000 0.534 863 R N 0.523 120.886 120.500 -0.228 0.000 2.091 863 R HA -0.126 4.214 4.340 0.000 0.000 0.238 863 R C 0.566 176.662 176.300 -0.341 0.000 1.136 863 R CA 1.729 57.601 56.100 -0.380 0.000 0.959 863 R CB 0.033 29.914 30.300 -0.699 0.000 0.856 863 R HN 0.267 nan 8.270 nan 0.000 0.437 864 Y N -0.064 120.236 120.300 0.001 0.000 2.571 864 Y HA 0.157 4.707 4.550 -0.000 0.000 0.275 864 Y C -0.161 175.740 175.900 0.001 0.000 1.179 864 Y CA -1.158 56.944 58.100 0.003 0.000 1.242 864 Y CB 0.622 39.089 38.460 0.011 0.000 1.126 864 Y HN 0.042 nan 8.280 nan 0.000 0.524 865 L N 0.408 121.682 121.223 0.085 0.000 2.500 865 L HA 0.068 4.408 4.340 0.000 0.000 0.272 865 L C 1.423 178.324 176.870 0.050 0.000 1.149 865 L CA 0.580 55.452 54.840 0.052 0.000 0.897 865 L CB 0.942 43.004 42.059 0.005 0.000 1.178 865 L HN 0.041 nan 8.230 nan 0.000 0.473 866 S N 2.504 118.233 115.700 0.049 0.000 2.370 866 S HA -0.063 4.408 4.470 0.000 0.000 0.226 866 S C 0.651 175.265 174.600 0.024 0.000 1.033 866 S CA 1.143 59.365 58.200 0.037 0.000 1.011 866 S CB -0.074 63.143 63.200 0.027 0.000 0.852 866 S HN 0.939 nan 8.310 nan 0.000 0.457 867 S N -0.787 114.923 115.700 0.016 0.000 2.537 867 S HA 0.553 5.023 4.470 0.000 0.000 0.271 867 S C -1.243 173.360 174.600 0.004 0.000 1.148 867 S CA -0.965 57.241 58.200 0.010 0.000 0.868 867 S CB 1.718 64.926 63.200 0.013 0.000 1.115 867 S HN 0.010 nan 8.310 nan 0.000 0.461 868 V N 3.814 123.727 119.914 -0.001 0.000 2.364 868 V HA 0.495 4.615 4.120 0.000 0.000 0.272 868 V C -1.704 174.390 176.094 0.001 0.000 1.036 868 V CA -1.237 61.061 62.300 -0.005 0.000 0.880 868 V CB 0.544 32.360 31.823 -0.012 0.000 0.991 868 V HN 0.884 nan 8.190 nan 0.000 0.460 869 P HA 0.223 nan 4.420 nan 0.000 0.274 869 P C -0.055 177.260 177.300 0.025 0.000 1.231 869 P CA -0.243 62.871 63.100 0.023 0.000 0.790 869 P CB 0.853 32.562 31.700 0.015 0.000 0.951 870 S N 1.703 117.429 115.700 0.042 0.000 2.568 870 S HA 0.082 4.552 4.470 0.000 0.000 0.282 870 S C 0.451 175.087 174.600 0.059 0.000 1.338 870 S CA -0.642 57.584 58.200 0.042 0.000 1.045 870 S CB -0.376 62.854 63.200 0.050 0.000 0.873 870 S HN 0.363 nan 8.310 nan 0.000 0.516 871 N N 0.956 119.689 118.700 0.054 0.000 2.441 871 N HA 0.199 4.939 4.740 0.000 0.000 0.251 871 N C -0.595 174.983 175.510 0.113 0.000 1.242 871 N CA -0.277 52.821 53.050 0.079 0.000 0.898 871 N CB -0.150 38.381 38.487 0.074 0.000 1.100 871 N HN 0.674 nan 8.380 nan 0.000 0.443 872 F N 1.732 121.640 119.950 -0.071 0.000 2.443 872 F HA 0.344 4.871 4.527 0.000 0.000 0.353 872 F C 0.105 175.869 175.800 -0.060 0.000 1.101 872 F CA -0.603 57.322 58.000 -0.124 0.000 1.226 872 F CB 0.227 39.043 39.000 -0.307 0.000 1.140 872 F HN 0.306 nan 8.300 nan 0.000 0.557 873 I N 6.208 126.381 120.570 -0.661 0.000 2.420 873 I HA 0.634 4.804 4.170 0.000 0.000 0.282 873 I C 0.181 175.671 176.117 -1.045 0.000 1.019 873 I CA -0.237 60.699 61.300 -0.607 0.000 1.130 873 I CB 0.897 38.724 38.000 -0.288 0.000 1.262 873 I HN 0.801 nan 8.210 nan 0.000 0.454 874 G N 5.265 113.412 108.800 -1.088 0.000 2.368 874 G HA2 0.216 4.176 3.960 0.000 0.000 0.269 874 G HA3 0.216 4.176 3.960 0.000 0.000 0.269 874 G C -1.627 172.862 174.900 -0.685 0.000 1.291 874 G CA -0.738 43.772 45.100 -0.984 0.000 0.903 874 G HN 0.500 nan 8.290 nan 0.000 0.483 875 H N -0.508 118.667 119.070 0.175 0.000 2.717 875 H HA 0.689 5.245 4.556 0.000 0.000 0.366 875 H C -0.749 174.928 175.328 0.582 0.000 1.132 875 H CA -0.421 55.849 56.048 0.370 0.000 1.180 875 H CB 2.084 31.913 29.762 0.112 0.000 1.678 875 H HN 0.401 nan 8.280 nan 0.000 0.537 876 L N 1.389 123.069 121.223 0.761 0.000 2.323 876 L HA 0.521 4.861 4.340 0.000 0.000 0.265 876 L C -0.278 176.938 176.870 0.577 0.000 1.012 876 L CA -0.650 54.570 54.840 0.633 0.000 0.820 876 L CB 2.555 44.864 42.059 0.417 0.000 1.334 876 L HN 0.476 nan 8.230 nan 0.000 0.427 877 Q N -0.083 119.959 119.800 0.404 0.000 2.391 877 Q HA 0.283 4.623 4.340 0.000 0.000 0.279 877 Q C -0.879 175.181 176.000 0.100 0.000 1.028 877 Q CA -0.446 55.449 55.803 0.152 0.000 0.836 877 Q CB 2.232 30.865 28.738 -0.175 0.000 1.414 877 Q HN 0.658 nan 8.270 nan 0.000 0.397 878 S N 0.912 116.651 115.700 0.066 0.000 3.682 878 S HA -0.203 4.267 4.470 0.000 0.000 0.354 878 S C -0.352 174.299 174.600 0.086 0.000 1.034 878 S CA 0.618 58.845 58.200 0.045 0.000 1.084 878 S CB -1.371 61.820 63.200 -0.015 0.000 0.903 878 S HN 0.543 nan 8.310 nan 0.000 0.470 879 L N 2.314 123.616 121.223 0.132 0.000 2.418 879 L HA 0.490 4.830 4.340 0.000 0.000 0.274 879 L C 0.258 177.213 176.870 0.141 0.000 1.135 879 L CA 1.162 56.096 54.840 0.158 0.000 0.870 879 L CB 0.581 42.765 42.059 0.208 0.000 1.154 879 L HN 0.233 nan 8.230 nan 0.000 0.462 880 T N 6.372 120.998 114.554 0.121 0.000 2.841 880 T HA 0.425 4.775 4.350 0.000 0.000 0.285 880 T C -1.152 173.634 174.700 0.145 0.000 0.991 880 T CA -0.117 62.033 62.100 0.084 0.000 0.966 880 T CB 0.697 69.580 68.868 0.024 0.000 0.962 880 T HN 0.402 nan 8.240 nan 0.000 0.438 881 F N 4.071 124.025 119.950 0.006 0.000 2.553 881 F HA 0.347 4.874 4.527 0.000 0.000 0.335 881 F C 0.154 175.974 175.800 0.033 0.000 1.148 881 F CA -0.709 57.328 58.000 0.063 0.000 0.963 881 F CB 0.782 39.912 39.000 0.216 0.000 1.217 881 F HN 0.535 nan 8.300 nan 0.000 0.441 882 N N 4.400 123.109 118.700 0.015 0.000 2.699 882 N HA -0.214 4.526 4.740 0.000 0.000 0.256 882 N C 0.892 176.451 175.510 0.081 0.000 0.993 882 N CA 1.552 54.646 53.050 0.074 0.000 0.759 882 N CB -1.069 37.538 38.487 0.201 0.000 0.906 882 N HN 1.247 nan 8.380 nan 0.000 0.541 883 G N -2.173 106.642 108.800 0.024 0.000 2.179 883 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 883 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 883 G C 0.024 174.891 174.900 -0.055 0.000 0.977 883 G CA 0.547 45.643 45.100 -0.006 0.000 0.641 883 G HN 0.327 nan 8.290 nan 0.000 0.533 884 M N 1.070 120.598 119.600 -0.120 0.000 2.080 884 M HA 0.635 5.115 4.480 0.000 0.000 0.350 884 M C 0.573 176.626 176.300 -0.412 0.000 1.173 884 M CA -0.680 54.394 55.300 -0.376 0.000 1.052 884 M CB 1.100 33.224 32.600 -0.792 0.000 1.577 884 M HN 0.560 nan 8.290 nan 0.000 0.455 885 A N 4.175 126.847 122.820 -0.246 0.000 3.004 885 A HA 0.261 4.581 4.320 0.000 0.000 0.286 885 A C 0.571 178.138 177.584 -0.028 0.000 1.632 885 A CA -0.326 51.657 52.037 -0.091 0.000 1.339 885 A CB -0.704 18.276 19.000 -0.035 0.000 1.136 885 A HN 0.852 nan 8.150 nan 0.000 0.577 886 Y N 1.158 121.513 120.300 0.093 0.000 2.274 886 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 886 Y C 1.957 177.915 175.900 0.096 0.000 1.145 886 Y CA 1.425 59.571 58.100 0.078 0.000 1.203 886 Y CB -0.236 38.272 38.460 0.080 0.000 0.984 886 Y HN 0.614 nan 8.280 nan 0.000 0.533 887 I N -0.062 120.672 120.570 0.275 0.000 2.163 887 I HA -0.348 3.822 4.170 0.000 0.000 0.243 887 I C 1.853 178.130 176.117 0.266 0.000 1.085 887 I CA 1.499 62.974 61.300 0.292 0.000 1.347 887 I CB -0.317 37.843 38.000 0.267 0.000 1.044 887 I HN 0.255 nan 8.210 nan 0.000 0.408 888 D N 0.528 121.017 120.400 0.147 0.000 2.149 888 D HA -0.072 4.568 4.640 0.000 0.000 0.201 888 D C 2.399 178.709 176.300 0.018 0.000 0.972 888 D CA 1.059 55.092 54.000 0.054 0.000 0.835 888 D CB -0.067 40.746 40.800 0.021 0.000 0.966 888 D HN 0.295 nan 8.370 nan 0.000 0.476 889 L N 0.405 121.655 121.223 0.046 0.000 2.046 889 L HA -0.184 4.156 4.340 0.000 0.000 0.208 889 L C 2.845 179.718 176.870 0.006 0.000 1.077 889 L CA 0.833 55.684 54.840 0.019 0.000 0.747 889 L CB -0.439 41.646 42.059 0.042 0.000 0.896 889 L HN 0.180 nan 8.230 nan 0.000 0.432 890 c N 0.249 118.892 118.600 0.071 0.000 2.446 890 c HA -0.171 4.399 4.570 0.000 0.000 0.277 890 c C 2.976 177.057 174.090 -0.016 0.000 1.275 890 c CA 1.016 57.381 56.329 0.060 0.000 1.727 890 c CB -0.559 42.053 42.510 0.170 0.000 2.010 890 c HN 0.456 nan 8.230 nan 0.000 0.486 891 K N 0.299 120.629 120.400 -0.116 0.000 2.063 891 K HA -0.153 4.167 4.320 0.000 0.000 0.208 891 K C 1.362 177.763 176.600 -0.332 0.000 1.048 891 K CA 2.217 58.162 56.287 -0.571 0.000 0.928 891 K CB -0.291 31.746 32.500 -0.771 0.000 0.713 891 K HN 0.655 nan 8.250 nan 0.000 0.442 892 N N -0.913 117.677 118.700 -0.185 0.000 2.336 892 N HA 0.070 4.810 4.740 0.000 0.000 0.189 892 N C 0.263 175.717 175.510 -0.093 0.000 1.113 892 N CA 0.467 53.438 53.050 -0.131 0.000 0.858 892 N CB 0.884 39.314 38.487 -0.095 0.000 0.970 892 N HN 0.368 nan 8.380 nan 0.000 0.471 893 G N 1.116 109.864 108.800 -0.087 0.000 2.249 893 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 893 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 893 G C 0.299 175.165 174.900 -0.055 0.000 1.036 893 G CA 0.426 45.487 45.100 -0.065 0.000 0.824 893 G HN 0.317 nan 8.290 nan 0.000 0.504 894 D N -0.419 119.947 120.400 -0.058 0.000 2.317 894 D HA 0.101 4.741 4.640 0.000 0.000 0.211 894 D C 1.742 178.012 176.300 -0.049 0.000 0.966 894 D CA 1.344 55.319 54.000 -0.042 0.000 0.876 894 D CB 0.266 41.046 40.800 -0.033 0.000 0.927 894 D HN 0.873 nan 8.370 nan 0.000 0.519 895 I N -3.056 117.443 120.570 -0.117 0.000 3.002 895 I HA 0.372 4.542 4.170 0.000 0.000 0.310 895 I C -0.304 175.682 176.117 -0.219 0.000 1.087 895 I CA -0.825 60.337 61.300 -0.230 0.000 1.017 895 I CB 2.290 39.911 38.000 -0.630 0.000 1.226 895 I HN -0.465 nan 8.210 nan 0.000 0.443 896 D N 1.389 121.721 120.400 -0.114 0.000 2.340 896 D HA 0.079 4.719 4.640 0.000 0.000 0.217 896 D C 0.029 176.391 176.300 0.102 0.000 1.081 896 D CA 0.879 54.907 54.000 0.047 0.000 0.842 896 D CB 0.092 40.994 40.800 0.170 0.000 0.934 896 D HN 0.707 nan 8.370 nan 0.000 0.511 897 Y N -0.663 119.663 120.300 0.043 0.000 2.698 897 Y HA 0.333 4.883 4.550 0.000 0.000 0.261 897 Y C 0.260 176.170 175.900 0.016 0.000 1.104 897 Y CA -1.701 56.416 58.100 0.028 0.000 1.145 897 Y CB -0.916 37.559 38.460 0.026 0.000 1.191 897 Y HN -0.076 nan 8.280 nan 0.000 0.564 898 c N 0.304 118.886 118.600 -0.029 0.000 2.365 898 c HA 0.782 5.352 4.570 0.000 0.000 0.351 898 c C -0.309 173.809 174.090 0.047 0.000 1.240 898 c CA -0.240 56.087 56.329 -0.003 0.000 2.062 898 c CB 1.396 43.885 42.510 -0.035 0.000 2.387 898 c HN 0.503 nan 8.230 nan 0.000 0.537 899 E N 2.890 123.136 120.200 0.077 0.000 2.234 899 E HA 0.776 5.126 4.350 0.000 0.000 0.266 899 E C -0.876 175.676 176.600 -0.081 0.000 0.877 899 E CA -0.258 56.211 56.400 0.115 0.000 0.758 899 E CB 1.946 31.823 29.700 0.294 0.000 1.170 899 E HN 0.916 nan 8.360 nan 0.000 0.415 900 L N 0.231 121.258 121.223 -0.327 0.000 2.710 900 L HA 0.588 4.928 4.340 0.000 0.000 0.260 900 L C -0.425 176.047 176.870 -0.663 0.000 0.993 900 L CA -0.779 53.573 54.840 -0.813 0.000 0.877 900 L CB 1.266 43.072 42.059 -0.422 0.000 1.461 900 L HN 0.264 nan 8.230 nan 0.000 0.413 901 N N 0.149 118.369 118.700 -0.799 0.000 2.184 901 N HA 0.430 5.170 4.740 0.000 0.000 0.234 901 N C -0.076 175.231 175.510 -0.338 0.000 1.282 901 N CA 0.266 53.101 53.050 -0.358 0.000 0.877 901 N CB 0.630 39.034 38.487 -0.140 0.000 1.184 901 N HN 1.007 nan 8.380 nan 0.000 0.510 902 A N 0.985 123.501 122.820 -0.506 0.000 2.346 902 A HA 0.593 4.913 4.320 0.000 0.000 0.252 902 A C 0.122 177.372 177.584 -0.557 0.000 1.089 902 A CA -0.337 51.330 52.037 -0.617 0.000 0.797 902 A CB 0.504 18.839 19.000 -1.108 0.000 1.047 902 A HN 0.184 nan 8.150 nan 0.000 0.494 903 R N 0.364 120.574 120.500 -0.484 0.000 2.265 903 R HA 0.375 4.715 4.340 0.000 0.000 0.328 903 R C -1.469 174.669 176.300 -0.271 0.000 0.969 903 R CA -0.156 55.780 56.100 -0.273 0.000 0.832 903 R CB 0.346 30.572 30.300 -0.124 0.000 1.139 903 R HN 0.580 nan 8.270 nan 0.000 0.457 904 F N 0.583 120.501 119.950 -0.053 0.000 2.429 904 F HA 0.482 5.009 4.527 0.000 0.000 0.348 904 F C 1.548 177.358 175.800 0.017 0.000 1.109 904 F CA 0.764 58.758 58.000 -0.011 0.000 1.232 904 F CB 1.145 40.135 39.000 -0.017 0.000 1.157 904 F HN 0.604 nan 8.300 nan 0.000 0.564 905 G N 0.296 109.234 108.800 0.230 0.000 2.677 905 G HA2 0.709 4.669 3.960 0.000 0.000 0.283 905 G HA3 0.709 4.669 3.960 0.000 0.000 0.283 905 G C -1.774 173.207 174.900 0.135 0.000 1.221 905 G CA -0.037 45.155 45.100 0.155 0.000 0.851 905 G HN 0.804 nan 8.290 nan 0.000 0.504 906 F N 0.000 120.009 119.950 0.098 0.000 2.286 906 F HA 0.000 4.527 4.527 0.000 0.000 0.279 906 F CA 0.000 58.047 58.000 0.078 0.000 1.383 906 F CB 0.000 nan 39.000 nan 0.000 1.145 906 F HN 0.000 nan 8.300 nan 0.000 0.574