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 2ice_1_B DATA FIRST_RESID 730 DATA SEQUENCE DEDIIAEENI VSRSEFPESW LWNVEDLKEP PKNGISTKLM NIFLKDSITT DATA SEQUENCE WEILAVSMSD KKGICVADPF EVTVMQDFFI DLRLPYSVVR NEQVEIRAVL DATA SEQUENCE YNYRQNQELK VRVELLHNPA FCSLATTKRR HQQTVTIPPK SSLSVPYVIV DATA SEQUENCE PLKTGLQEVE VKAAVYHHFI SDGVRKSLKV VPE 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 730 D HA 0.000 nan 4.640 nan 0.000 0.175 730 D C 0.000 176.347 176.300 0.079 0.000 2.045 730 D CA 0.000 54.052 54.000 0.087 0.000 0.868 730 D CB 0.000 40.903 40.800 0.172 0.000 0.688 731 E N 0.312 120.576 120.200 0.107 0.000 2.204 731 E HA 0.470 4.821 4.350 0.001 0.000 0.276 731 E C -0.912 175.748 176.600 0.100 0.000 0.974 731 E CA -0.519 55.933 56.400 0.087 0.000 0.815 731 E CB 1.051 30.799 29.700 0.081 0.000 1.119 731 E HN 0.285 nan 8.360 nan 0.000 0.393 732 D N 0.788 121.226 120.400 0.064 0.000 2.723 732 D HA -0.187 4.454 4.640 0.001 0.000 0.236 732 D C -1.240 175.037 176.300 -0.039 0.000 1.138 732 D CA 0.945 54.966 54.000 0.034 0.000 0.676 732 D CB -0.750 40.074 40.800 0.041 0.000 1.069 732 D HN 0.413 nan 8.370 nan 0.000 0.430 733 I N -0.025 120.504 120.570 -0.068 0.000 2.722 733 I HA 0.321 4.492 4.170 0.001 0.000 0.295 733 I C -0.174 175.872 176.117 -0.118 0.000 1.161 733 I CA -1.199 59.979 61.300 -0.203 0.000 1.032 733 I CB 1.448 39.163 38.000 -0.475 0.000 1.244 733 I HN -0.146 nan 8.210 nan 0.000 0.421 734 I N 6.212 126.701 120.570 -0.135 0.000 2.598 734 I HA 0.209 4.379 4.170 0.001 0.000 0.284 734 I C 0.908 176.972 176.117 -0.089 0.000 1.140 734 I CA 0.004 61.244 61.300 -0.099 0.000 1.420 734 I CB 0.611 38.509 38.000 -0.171 0.000 1.387 734 I HN 0.572 nan 8.210 nan 0.000 0.553 735 A N 5.876 128.668 122.820 -0.045 0.000 2.531 735 A HA -0.017 4.303 4.320 0.001 0.000 0.236 735 A C 1.555 179.118 177.584 -0.035 0.000 1.062 735 A CA -0.181 51.836 52.037 -0.032 0.000 0.760 735 A CB 0.277 19.272 19.000 -0.009 0.000 0.995 735 A HN 0.892 nan 8.150 nan 0.000 0.501 736 E N 1.440 121.622 120.200 -0.029 0.000 2.171 736 E HA -0.240 4.111 4.350 0.001 0.000 0.197 736 E C 1.298 177.890 176.600 -0.014 0.000 0.997 736 E CA 2.155 58.542 56.400 -0.023 0.000 0.810 736 E CB 0.034 29.726 29.700 -0.013 0.000 0.738 736 E HN 0.829 nan 8.360 nan 0.000 0.467 737 E N 0.304 120.500 120.200 -0.007 0.000 2.152 737 E HA -0.046 4.305 4.350 0.001 0.000 0.192 737 E C 1.631 178.231 176.600 -0.001 0.000 0.983 737 E CA 0.790 57.190 56.400 -0.000 0.000 0.818 737 E CB -0.063 29.639 29.700 0.005 0.000 0.758 737 E HN 0.267 nan 8.360 nan 0.000 0.467 738 N N 0.293 118.991 118.700 -0.005 0.000 2.461 738 N HA 0.023 4.764 4.740 0.001 0.000 0.188 738 N C -0.081 175.417 175.510 -0.020 0.000 1.134 738 N CA 0.388 53.436 53.050 -0.003 0.000 0.878 738 N CB 0.483 38.973 38.487 0.005 0.000 0.972 738 N HN 0.210 nan 8.380 nan 0.000 0.456 739 I N 1.831 122.384 120.570 -0.028 0.000 2.352 739 I HA 0.104 4.274 4.170 0.001 0.000 0.290 739 I C -0.187 175.922 176.117 -0.013 0.000 1.036 739 I CA -0.486 60.794 61.300 -0.032 0.000 1.336 739 I CB 1.239 39.220 38.000 -0.032 0.000 1.407 739 I HN -0.331 nan 8.210 nan 0.000 0.497 740 V N 5.282 125.191 119.914 -0.008 0.000 2.370 740 V HA 0.256 4.377 4.120 0.001 0.000 0.279 740 V C 0.211 176.307 176.094 0.003 0.000 1.029 740 V CA -0.645 61.654 62.300 -0.002 0.000 0.870 740 V CB 1.246 33.069 31.823 0.000 0.000 0.984 740 V HN 0.763 nan 8.190 nan 0.000 0.451 741 S N 5.251 120.954 115.700 0.004 0.000 2.489 741 S HA 0.436 4.907 4.470 0.001 0.000 0.277 741 S C 0.226 174.832 174.600 0.011 0.000 1.230 741 S CA -0.829 57.384 58.200 0.022 0.000 1.053 741 S CB 0.397 63.614 63.200 0.028 0.000 0.955 741 S HN 0.669 nan 8.310 nan 0.000 0.488 742 R N 1.755 122.278 120.500 0.039 0.000 2.583 742 R HA 0.072 4.413 4.340 0.001 0.000 0.274 742 R C 1.037 177.282 176.300 -0.092 0.000 0.998 742 R CA 0.465 56.556 56.100 -0.014 0.000 1.081 742 R CB 0.129 30.508 30.300 0.132 0.000 0.940 742 R HN 0.916 nan 8.270 nan 0.000 0.413 743 S N 0.249 115.682 115.700 -0.446 0.000 2.692 743 S HA 0.028 4.499 4.470 0.001 0.000 0.269 743 S C -0.055 174.030 174.600 -0.860 0.000 1.080 743 S CA -0.616 57.298 58.200 -0.476 0.000 1.058 743 S CB 0.478 63.573 63.200 -0.175 0.000 0.982 743 S HN 0.491 nan 8.310 nan 0.000 0.534 744 E N 2.072 121.752 120.200 -0.866 0.000 1.865 744 E HA 0.258 4.608 4.350 0.001 0.000 0.269 744 E C -1.378 174.826 176.600 -0.659 0.000 1.177 744 E CA -0.055 55.986 56.400 -0.599 0.000 0.932 744 E CB -0.191 29.270 29.700 -0.399 0.000 1.066 744 E HN 0.505 nan 8.360 nan 0.000 0.405 745 F N 2.332 122.281 119.950 -0.002 0.000 2.664 745 F HA 0.282 4.810 4.527 0.001 0.000 0.322 745 F C -1.875 173.980 175.800 0.092 0.000 1.324 745 F CA -2.541 55.486 58.000 0.044 0.000 1.154 745 F CB 0.195 39.210 39.000 0.025 0.000 1.236 745 F HN 0.086 nan 8.300 nan 0.000 0.532 746 P HA 0.120 nan 4.420 nan 0.000 0.271 746 P C 0.753 178.277 177.300 0.372 0.000 1.216 746 P CA 0.006 63.246 63.100 0.233 0.000 0.776 746 P CB 0.930 32.725 31.700 0.159 0.000 0.881 747 E N 0.126 120.493 120.200 0.278 0.000 2.338 747 E HA -0.027 4.324 4.350 0.001 0.000 0.197 747 E C 0.462 177.298 176.600 0.393 0.000 1.007 747 E CA 0.663 57.230 56.400 0.279 0.000 0.849 747 E CB 0.174 29.970 29.700 0.160 0.000 0.774 747 E HN 0.459 nan 8.360 nan 0.000 0.506 748 S N -0.463 115.475 115.700 0.397 0.000 2.552 748 S HA 0.471 4.942 4.470 0.001 0.000 0.272 748 S C -1.826 173.015 174.600 0.403 0.000 1.150 748 S CA -1.015 57.408 58.200 0.372 0.000 0.849 748 S CB 1.046 64.359 63.200 0.188 0.000 1.113 748 S HN 0.334 nan 8.310 nan 0.000 0.458 749 W N 2.053 123.360 121.300 0.012 0.000 2.760 749 W HA 0.541 5.202 4.660 0.002 0.000 0.430 749 W C -0.586 175.938 176.519 0.008 0.000 1.072 749 W CA -0.475 56.854 57.345 -0.027 0.000 1.181 749 W CB -0.196 29.170 29.460 -0.157 0.000 1.466 749 W HN 1.424 nan 8.180 nan 0.000 0.597 750 L N 1.491 122.742 121.223 0.047 0.000 3.737 750 L HA -0.216 4.125 4.340 0.001 0.000 0.418 750 L C 0.083 176.915 176.870 -0.063 0.000 1.216 750 L CA 0.814 55.540 54.840 -0.189 0.000 0.915 750 L CB -0.851 40.706 42.059 -0.837 0.000 1.834 750 L HN 0.516 nan 8.230 nan 0.000 0.943 751 W N 3.178 124.429 121.300 -0.082 0.000 2.510 751 W HA 0.352 5.012 4.660 0.000 0.000 0.388 751 W C 0.224 176.724 176.519 -0.032 0.000 1.092 751 W CA -0.112 57.202 57.345 -0.052 0.000 1.562 751 W CB 0.254 29.708 29.460 -0.010 0.000 1.603 751 W HN 0.484 nan 8.180 nan 0.000 0.396 752 N N 4.064 122.542 118.700 -0.370 0.000 2.446 752 N HA 0.286 5.027 4.740 0.001 0.000 0.272 752 N C -2.125 173.238 175.510 -0.245 0.000 1.127 752 N CA -0.322 52.603 53.050 -0.208 0.000 0.896 752 N CB 2.326 40.754 38.487 -0.099 0.000 1.658 752 N HN 0.017 nan 8.380 nan 0.000 0.483 753 V N 2.393 122.207 119.914 -0.167 0.000 2.555 753 V HA 0.597 4.718 4.120 0.001 0.000 0.302 753 V C -0.484 175.554 176.094 -0.094 0.000 1.038 753 V CA -0.601 61.609 62.300 -0.150 0.000 0.887 753 V CB 1.863 33.604 31.823 -0.137 0.000 0.991 753 V HN 0.567 nan 8.190 nan 0.000 0.434 754 E N 2.296 122.443 120.200 -0.089 0.000 2.393 754 E HA 0.549 4.899 4.350 0.001 0.000 0.273 754 E C -1.832 174.734 176.600 -0.056 0.000 0.918 754 E CA -0.788 55.576 56.400 -0.061 0.000 0.773 754 E CB 2.893 32.561 29.700 -0.054 0.000 1.275 754 E HN 0.746 nan 8.360 nan 0.000 0.451 755 D N 0.893 121.267 120.400 -0.042 0.000 2.502 755 D HA 0.315 4.956 4.640 0.001 0.000 0.249 755 D C -0.307 175.974 176.300 -0.031 0.000 1.092 755 D CA -0.480 53.498 54.000 -0.037 0.000 0.839 755 D CB 1.441 42.222 40.800 -0.031 0.000 1.264 755 D HN 0.103 nan 8.370 nan 0.000 0.511 756 L N 2.844 124.048 121.223 -0.032 0.000 2.536 756 L HA 0.165 4.506 4.340 0.001 0.000 0.282 756 L C 1.322 178.178 176.870 -0.023 0.000 1.174 756 L CA 0.019 54.842 54.840 -0.028 0.000 0.989 756 L CB 0.206 42.247 42.059 -0.030 0.000 1.311 756 L HN 0.342 nan 8.230 nan 0.000 0.455 757 K N 1.249 121.637 120.400 -0.021 0.000 2.262 757 K HA 0.080 4.401 4.320 0.001 0.000 0.200 757 K C 0.227 176.817 176.600 -0.015 0.000 1.058 757 K CA 0.204 56.481 56.287 -0.017 0.000 0.974 757 K CB 0.405 32.895 32.500 -0.016 0.000 0.910 757 K HN 0.403 nan 8.250 nan 0.000 0.484 758 E N 2.178 122.369 120.200 -0.016 0.000 2.653 758 E HA -0.051 4.300 4.350 0.001 0.000 0.264 758 E C -2.377 174.214 176.600 -0.015 0.000 0.949 758 E CA -0.731 55.661 56.400 -0.014 0.000 0.953 758 E CB -0.118 29.573 29.700 -0.015 0.000 0.925 758 E HN 0.096 nan 8.360 nan 0.000 0.475 759 P HA 0.072 nan 4.420 nan 0.000 0.271 759 P C -2.351 174.941 177.300 -0.014 0.000 1.216 759 P CA -1.055 62.038 63.100 -0.012 0.000 0.776 759 P CB 0.022 31.716 31.700 -0.011 0.000 0.881 760 P HA 0.154 nan 4.420 nan 0.000 0.272 760 P C -0.771 176.521 177.300 -0.014 0.000 1.230 760 P CA 0.111 63.202 63.100 -0.015 0.000 0.788 760 P CB 0.748 32.440 31.700 -0.014 0.000 0.949 761 K N 2.257 122.648 120.400 -0.015 0.000 2.690 761 K HA 0.196 4.516 4.320 0.001 0.000 0.243 761 K C -0.702 175.889 176.600 -0.015 0.000 0.982 761 K CA -0.557 55.721 56.287 -0.015 0.000 0.955 761 K CB 0.638 33.129 32.500 -0.015 0.000 1.185 761 K HN 0.396 nan 8.250 nan 0.000 0.467 762 N N 1.300 119.991 118.700 -0.014 0.000 2.814 762 N HA -0.187 4.553 4.740 0.001 0.000 0.247 762 N C 0.683 176.184 175.510 -0.015 0.000 1.089 762 N CA 1.138 54.180 53.050 -0.014 0.000 0.682 762 N CB -1.363 37.115 38.487 -0.014 0.000 0.970 762 N HN 1.051 nan 8.380 nan 0.000 0.554 763 G N -1.868 106.923 108.800 -0.014 0.000 2.257 763 G HA2 -0.339 3.622 3.960 0.001 0.000 0.267 763 G HA3 -0.339 3.622 3.960 0.001 0.000 0.267 763 G C 0.090 174.980 174.900 -0.017 0.000 0.984 763 G CA 0.685 45.776 45.100 -0.015 0.000 0.626 763 G HN 0.447 nan 8.290 nan 0.000 0.540 764 I N 1.765 122.324 120.570 -0.019 0.000 2.336 764 I HA 0.536 4.706 4.170 0.001 0.000 0.292 764 I C 0.514 176.618 176.117 -0.022 0.000 0.991 764 I CA -0.833 60.453 61.300 -0.022 0.000 1.227 764 I CB 1.304 39.289 38.000 -0.024 0.000 1.366 764 I HN 0.028 nan 8.210 nan 0.000 0.466 765 S N 4.373 120.059 115.700 -0.024 0.000 2.578 765 S HA 0.646 5.117 4.470 0.001 0.000 0.283 765 S C -0.022 174.561 174.600 -0.028 0.000 1.195 765 S CA -0.430 57.755 58.200 -0.024 0.000 1.050 765 S CB 1.258 64.444 63.200 -0.023 0.000 1.012 765 S HN 0.618 nan 8.310 nan 0.000 0.511 766 T N 2.717 117.255 114.554 -0.027 0.000 2.840 766 T HA 0.433 4.783 4.350 0.001 0.000 0.287 766 T C -0.553 174.131 174.700 -0.028 0.000 0.991 766 T CA -0.739 61.343 62.100 -0.031 0.000 0.964 766 T CB 1.286 70.136 68.868 -0.030 0.000 0.954 766 T HN 0.445 nan 8.240 nan 0.000 0.438 767 K N 3.001 123.383 120.400 -0.030 0.000 2.164 767 K HA 0.633 4.954 4.320 0.001 0.000 0.258 767 K C -1.068 175.517 176.600 -0.026 0.000 0.951 767 K CA -0.846 55.426 56.287 -0.026 0.000 0.844 767 K CB 0.812 33.295 32.500 -0.029 0.000 1.099 767 K HN 0.502 nan 8.250 nan 0.000 0.435 768 L N 5.350 126.562 121.223 -0.019 0.000 2.277 768 L HA 0.418 4.759 4.340 0.001 0.000 0.284 768 L C -0.305 176.561 176.870 -0.007 0.000 1.028 768 L CA -0.490 54.341 54.840 -0.015 0.000 0.835 768 L CB 1.251 43.302 42.059 -0.013 0.000 1.215 768 L HN 0.618 nan 8.230 nan 0.000 0.425 769 M N 3.718 123.315 119.600 -0.005 0.000 2.113 769 M HA 0.292 4.772 4.480 0.001 0.000 0.352 769 M C -0.619 175.691 176.300 0.017 0.000 1.170 769 M CA -0.541 54.763 55.300 0.006 0.000 1.053 769 M CB 1.018 33.618 32.600 0.000 0.000 1.601 769 M HN 0.469 nan 8.290 nan 0.000 0.459 770 N N 5.732 124.448 118.700 0.026 0.000 2.472 770 N HA 0.558 5.299 4.740 0.001 0.000 0.277 770 N C -0.766 174.786 175.510 0.070 0.000 1.081 770 N CA -0.180 52.883 53.050 0.021 0.000 0.973 770 N CB 0.845 39.338 38.487 0.010 0.000 1.105 770 N HN 0.621 nan 8.380 nan 0.000 0.470 771 I N -2.438 118.164 120.570 0.053 0.000 2.934 771 I HA 0.611 4.782 4.170 0.001 0.000 0.306 771 I C -1.125 175.044 176.117 0.086 0.000 1.110 771 I CA -1.088 60.318 61.300 0.176 0.000 1.019 771 I CB 1.703 39.834 38.000 0.219 0.000 1.227 771 I HN 0.097 nan 8.210 nan 0.000 0.434 772 F N 3.519 123.510 119.950 0.068 0.000 2.415 772 F HA 0.536 5.064 4.527 0.001 0.000 0.348 772 F C 0.054 175.774 175.800 -0.134 0.000 1.119 772 F CA -0.728 57.257 58.000 -0.025 0.000 1.069 772 F CB 1.694 40.651 39.000 -0.072 0.000 1.124 772 F HN 0.233 nan 8.300 nan 0.000 0.472 773 L N 4.848 126.072 121.223 0.001 0.000 2.397 773 L HA 0.216 4.557 4.340 0.001 0.000 0.271 773 L C 0.622 177.311 176.870 -0.302 0.000 1.148 773 L CA -0.660 54.094 54.840 -0.144 0.000 0.825 773 L CB 0.496 42.582 42.059 0.046 0.000 1.117 773 L HN 0.553 nan 8.230 nan 0.000 0.456 774 K N 1.426 121.472 120.400 -0.589 0.000 2.462 774 K HA 0.074 4.395 4.320 0.001 0.000 0.257 774 K C 0.290 176.820 176.600 -0.117 0.000 1.062 774 K CA -0.315 55.706 56.287 -0.444 0.000 0.923 774 K CB 0.333 32.452 32.500 -0.636 0.000 1.210 774 K HN 0.465 nan 8.250 nan 0.000 0.502 775 D N 0.038 120.355 120.400 -0.138 0.000 2.355 775 D HA 0.009 4.650 4.640 0.001 0.000 0.206 775 D C -0.059 176.396 176.300 0.258 0.000 1.010 775 D CA 0.335 54.297 54.000 -0.064 0.000 0.875 775 D CB 0.030 40.587 40.800 -0.405 0.000 0.966 775 D HN 0.234 nan 8.370 nan 0.000 0.512 776 S N 0.777 116.732 115.700 0.426 0.000 2.561 776 S HA 0.000 4.471 4.470 0.001 0.000 0.294 776 S C 0.713 175.335 174.600 0.037 0.000 1.294 776 S CA 0.045 58.442 58.200 0.329 0.000 1.055 776 S CB 0.669 63.975 63.200 0.176 0.000 0.819 776 S HN 0.131 nan 8.310 nan 0.000 0.503 777 I N 3.009 123.483 120.570 -0.161 0.000 2.282 777 I HA 0.299 4.470 4.170 0.001 0.000 0.290 777 I C 0.648 176.531 176.117 -0.390 0.000 1.090 777 I CA 0.167 61.258 61.300 -0.347 0.000 1.231 777 I CB 0.562 38.162 38.000 -0.667 0.000 1.434 777 I HN 0.673 nan 8.210 nan 0.000 0.487 778 T N 2.634 116.948 114.554 -0.400 0.000 2.626 778 T HA 0.398 4.749 4.350 0.001 0.000 0.285 778 T C -1.040 173.384 174.700 -0.459 0.000 1.194 778 T CA -0.246 61.579 62.100 -0.459 0.000 1.112 778 T CB 1.863 70.376 68.868 -0.591 0.000 1.714 778 T HN 0.239 nan 8.240 nan 0.000 0.457 779 T N 1.711 115.972 114.554 -0.488 0.000 2.906 779 T HA 0.480 4.831 4.350 0.001 0.000 0.302 779 T C -1.353 173.130 174.700 -0.362 0.000 1.002 779 T CA -0.290 61.602 62.100 -0.346 0.000 0.988 779 T CB 0.270 69.016 68.868 -0.203 0.000 0.972 779 T HN 0.434 nan 8.240 nan 0.000 0.447 780 W N 2.505 123.790 121.300 -0.026 0.000 2.304 780 W HA 0.316 4.976 4.660 0.001 0.000 0.313 780 W C 0.941 177.393 176.519 -0.112 0.000 1.323 780 W CA -0.594 56.743 57.345 -0.014 0.000 1.223 780 W CB 0.525 30.012 29.460 0.046 0.000 1.237 780 W HN 0.506 nan 8.180 nan 0.000 0.535 781 E N 4.985 125.279 120.200 0.157 0.000 2.028 781 E HA 0.194 4.545 4.350 0.001 0.000 0.266 781 E C -0.451 176.163 176.600 0.023 0.000 0.962 781 E CA -0.373 56.050 56.400 0.038 0.000 0.784 781 E CB 0.284 30.002 29.700 0.031 0.000 1.114 781 E HN 0.428 nan 8.360 nan 0.000 0.414 782 I N 5.031 125.571 120.570 -0.050 0.000 2.496 782 I HA 0.103 4.274 4.170 0.001 0.000 0.285 782 I C -0.001 176.118 176.117 0.002 0.000 1.080 782 I CA -0.224 61.038 61.300 -0.065 0.000 1.404 782 I CB 0.583 38.544 38.000 -0.066 0.000 1.403 782 I HN 0.439 nan 8.210 nan 0.000 0.539 783 L N 6.891 128.104 121.223 -0.016 0.000 2.408 783 L HA 0.821 5.162 4.340 0.001 0.000 0.268 783 L C -0.898 175.955 176.870 -0.028 0.000 0.986 783 L CA -0.110 54.732 54.840 0.003 0.000 0.820 783 L CB 1.782 43.850 42.059 0.015 0.000 1.303 783 L HN 0.665 nan 8.230 nan 0.000 0.411 784 A N 4.345 127.152 122.820 -0.022 0.000 2.371 784 A HA 0.870 5.191 4.320 0.001 0.000 0.311 784 A C -1.570 175.987 177.584 -0.045 0.000 1.068 784 A CA -0.550 51.456 52.037 -0.051 0.000 0.744 784 A CB 1.811 20.785 19.000 -0.043 0.000 1.239 784 A HN 0.541 nan 8.150 nan 0.000 0.435 785 V N 1.618 121.492 119.914 -0.067 0.000 2.680 785 V HA 0.789 4.910 4.120 0.001 0.000 0.309 785 V C 0.134 176.191 176.094 -0.063 0.000 1.052 785 V CA -0.250 62.018 62.300 -0.053 0.000 0.908 785 V CB 2.078 33.871 31.823 -0.051 0.000 1.001 785 V HN 1.215 nan 8.190 nan 0.000 0.431 786 S N 3.907 119.578 115.700 -0.047 0.000 2.536 786 S HA 0.889 5.360 4.470 0.001 0.000 0.287 786 S C -0.980 173.597 174.600 -0.038 0.000 1.101 786 S CA -0.744 57.428 58.200 -0.048 0.000 0.950 786 S CB 1.973 65.148 63.200 -0.042 0.000 1.056 786 S HN 0.669 nan 8.310 nan 0.000 0.481 787 M N 3.004 122.581 119.600 -0.039 0.000 2.253 787 M HA 0.670 5.151 4.480 0.001 0.000 0.314 787 M C -0.834 175.449 176.300 -0.028 0.000 1.019 787 M CA -0.065 55.217 55.300 -0.030 0.000 0.932 787 M CB 2.000 34.581 32.600 -0.031 0.000 1.606 787 M HN 0.914 nan 8.290 nan 0.000 0.430 788 S N 2.945 118.632 115.700 -0.022 0.000 2.547 788 S HA 0.421 4.892 4.470 0.001 0.000 0.281 788 S C 0.188 174.779 174.600 -0.016 0.000 1.118 788 S CA -0.684 57.504 58.200 -0.020 0.000 0.947 788 S CB 1.116 64.305 63.200 -0.019 0.000 1.053 788 S HN 0.822 nan 8.310 nan 0.000 0.482 789 D N 2.827 123.218 120.400 -0.015 0.000 2.104 789 D HA -0.086 4.555 4.640 0.001 0.000 0.194 789 D C 1.280 177.573 176.300 -0.011 0.000 0.994 789 D CA 1.533 55.526 54.000 -0.012 0.000 0.830 789 D CB 0.217 41.010 40.800 -0.011 0.000 0.959 789 D HN 0.538 nan 8.370 nan 0.000 0.452 790 K N 0.233 120.627 120.400 -0.011 0.000 2.098 790 K HA 0.051 4.371 4.320 0.001 0.000 0.203 790 K C 1.889 178.483 176.600 -0.010 0.000 1.051 790 K CA 0.814 57.095 56.287 -0.010 0.000 0.957 790 K CB 0.290 32.784 32.500 -0.010 0.000 0.738 790 K HN 0.017 nan 8.250 nan 0.000 0.447 791 K N -0.565 119.828 120.400 -0.012 0.000 2.355 791 K HA 0.254 4.575 4.320 0.001 0.000 0.198 791 K C 0.712 177.305 176.600 -0.012 0.000 1.039 791 K CA 0.540 56.820 56.287 -0.012 0.000 1.075 791 K CB 1.217 33.709 32.500 -0.013 0.000 0.870 791 K HN 0.263 nan 8.250 nan 0.000 0.540 792 G N 2.491 111.284 108.800 -0.012 0.000 2.499 792 G HA2 -0.274 3.687 3.960 0.001 0.000 0.232 792 G HA3 -0.274 3.687 3.960 0.001 0.000 0.232 792 G C -0.686 174.206 174.900 -0.014 0.000 1.251 792 G CA -0.397 44.696 45.100 -0.011 0.000 0.917 792 G HN 0.213 nan 8.290 nan 0.000 0.580 793 I N 0.457 121.020 120.570 -0.012 0.000 2.353 793 I HA 0.585 4.756 4.170 0.001 0.000 0.293 793 I C -0.048 176.061 176.117 -0.013 0.000 0.992 793 I CA -0.658 60.634 61.300 -0.013 0.000 1.268 793 I CB 0.919 38.913 38.000 -0.010 0.000 1.387 793 I HN 0.888 nan 8.210 nan 0.000 0.478 794 C N 7.828 127.118 119.300 -0.016 0.000 2.516 794 C HA 0.556 5.016 4.460 0.001 0.000 0.338 794 C C -0.741 174.239 174.990 -0.016 0.000 1.132 794 C CA -0.406 58.603 59.018 -0.015 0.000 1.310 794 C CB 0.725 28.455 27.740 -0.017 0.000 1.898 794 C HN 0.536 nan 8.230 nan 0.000 0.452 795 V N 6.615 126.523 119.914 -0.010 0.000 2.364 795 V HA 0.592 4.713 4.120 0.001 0.000 0.272 795 V C 1.078 177.170 176.094 -0.004 0.000 1.036 795 V CA -0.049 62.247 62.300 -0.007 0.000 0.880 795 V CB 0.780 32.603 31.823 0.000 0.000 0.991 795 V HN 1.139 nan 8.190 nan 0.000 0.460 796 A N 3.935 126.752 122.820 -0.005 0.000 2.448 796 A HA 0.254 4.575 4.320 0.001 0.000 0.239 796 A C 0.240 177.833 177.584 0.015 0.000 1.080 796 A CA -0.204 51.834 52.037 0.001 0.000 0.779 796 A CB 0.018 19.018 19.000 0.001 0.000 1.026 796 A HN 0.796 nan 8.150 nan 0.000 0.499 797 D N 0.922 121.335 120.400 0.022 0.000 2.372 797 D HA 0.414 5.054 4.640 0.001 0.000 0.243 797 D C -2.183 174.157 176.300 0.066 0.000 1.121 797 D CA -0.532 53.491 54.000 0.037 0.000 0.898 797 D CB 0.241 41.061 40.800 0.034 0.000 1.202 797 D HN 0.231 nan 8.370 nan 0.000 0.428 798 P HA 0.130 nan 4.420 nan 0.000 0.268 798 P C -0.788 176.609 177.300 0.162 0.000 1.204 798 P CA -0.215 62.937 63.100 0.087 0.000 0.768 798 P CB 0.222 31.953 31.700 0.052 0.000 0.842 799 F N 2.630 122.582 119.950 0.004 0.000 2.460 799 F HA 0.356 4.884 4.527 0.001 0.000 0.341 799 F C -0.272 175.545 175.800 0.030 0.000 1.130 799 F CA -1.067 56.939 58.000 0.010 0.000 0.962 799 F CB 1.292 40.291 39.000 -0.002 0.000 1.171 799 F HN 0.252 nan 8.300 nan 0.000 0.436 800 E N 4.547 124.461 120.200 -0.477 0.000 2.266 800 E HA 0.576 4.926 4.350 0.001 0.000 0.277 800 E C -1.231 174.972 176.600 -0.661 0.000 1.018 800 E CA -1.012 55.117 56.400 -0.451 0.000 0.840 800 E CB 2.564 32.166 29.700 -0.165 0.000 1.082 800 E HN 0.423 nan 8.360 nan 0.000 0.395 801 V N 2.347 122.039 119.914 -0.370 0.000 2.588 801 V HA 0.262 4.383 4.120 0.001 0.000 0.304 801 V C -0.343 175.740 176.094 -0.018 0.000 1.042 801 V CA -0.629 61.564 62.300 -0.178 0.000 0.877 801 V CB 2.259 34.044 31.823 -0.062 0.000 0.996 801 V HN 0.692 nan 8.190 nan 0.000 0.425 802 T N 4.403 118.944 114.554 -0.021 0.000 2.771 802 T HA 0.560 4.910 4.350 0.001 0.000 0.281 802 T C -0.370 174.320 174.700 -0.017 0.000 0.982 802 T CA -0.262 61.806 62.100 -0.054 0.000 0.978 802 T CB 1.374 70.197 68.868 -0.076 0.000 0.930 802 T HN 0.360 nan 8.240 nan 0.000 0.447 803 V N 5.090 124.975 119.914 -0.049 0.000 2.435 803 V HA 0.768 4.889 4.120 0.001 0.000 0.290 803 V C -0.188 175.827 176.094 -0.132 0.000 1.030 803 V CA -0.709 61.580 62.300 -0.019 0.000 0.881 803 V CB 1.418 33.296 31.823 0.092 0.000 0.983 803 V HN 0.805 nan 8.190 nan 0.000 0.445 804 M N 4.311 123.847 119.600 -0.107 0.000 2.471 804 M HA 0.537 5.018 4.480 0.001 0.000 0.284 804 M C -1.521 174.738 176.300 -0.068 0.000 1.203 804 M CA -0.239 54.969 55.300 -0.153 0.000 0.915 804 M CB 2.357 34.885 32.600 -0.119 0.000 1.734 804 M HN 0.715 nan 8.290 nan 0.000 0.485 805 Q N 1.060 120.838 119.800 -0.036 0.000 2.462 805 Q HA 0.375 4.715 4.340 0.001 0.000 0.285 805 Q C -0.626 175.568 176.000 0.323 0.000 1.035 805 Q CA -0.827 55.061 55.803 0.142 0.000 0.799 805 Q CB 2.182 31.023 28.738 0.172 0.000 1.452 805 Q HN 0.732 nan 8.270 nan 0.000 0.404 806 D N 0.218 120.809 120.400 0.319 0.000 2.103 806 D HA -0.023 4.618 4.640 0.001 0.000 0.199 806 D C -0.189 176.395 176.300 0.474 0.000 0.978 806 D CA 1.438 55.658 54.000 0.367 0.000 0.829 806 D CB 0.250 41.210 40.800 0.267 0.000 0.981 806 D HN 0.226 nan 8.370 nan 0.000 0.464 807 F N 0.699 120.806 119.950 0.262 0.000 2.507 807 F HA 0.479 5.007 4.527 0.002 0.000 0.325 807 F C -1.465 174.501 175.800 0.275 0.000 1.116 807 F CA -1.279 56.804 58.000 0.138 0.000 0.930 807 F CB 1.121 40.148 39.000 0.046 0.000 1.146 807 F HN -0.142 nan 8.300 nan 0.000 0.447 808 F N 4.555 124.108 119.950 -0.662 0.000 2.725 808 F HA 0.612 5.140 4.527 0.001 0.000 0.309 808 F C -2.049 173.508 175.800 -0.406 0.000 1.132 808 F CA -1.700 56.000 58.000 -0.499 0.000 0.957 808 F CB 0.434 39.339 39.000 -0.158 0.000 1.286 808 F HN 0.302 nan 8.300 nan 0.000 0.440 809 I N 1.922 122.450 120.570 -0.071 0.000 2.532 809 I HA 0.312 4.482 4.170 0.001 0.000 0.292 809 I C -0.673 175.554 176.117 0.185 0.000 1.014 809 I CA -0.102 61.199 61.300 0.001 0.000 1.340 809 I CB 1.003 38.990 38.000 -0.021 0.000 1.422 809 I HN 0.569 nan 8.210 nan 0.000 0.528 810 D N 6.124 126.628 120.400 0.174 0.000 2.438 810 D HA 0.207 4.847 4.640 0.001 0.000 0.257 810 D C -1.071 175.254 176.300 0.041 0.000 1.148 810 D CA -0.620 53.460 54.000 0.132 0.000 0.902 810 D CB 1.012 41.971 40.800 0.266 0.000 1.062 810 D HN 0.145 nan 8.370 nan 0.000 0.518 811 L N 4.647 125.854 121.223 -0.026 0.000 2.407 811 L HA 0.275 4.616 4.340 0.001 0.000 0.282 811 L C 0.030 176.875 176.870 -0.042 0.000 1.110 811 L CA 0.108 54.931 54.840 -0.029 0.000 0.863 811 L CB 0.048 42.078 42.059 -0.048 0.000 1.207 811 L HN 0.169 nan 8.230 nan 0.000 0.454 812 R N 5.781 126.274 120.500 -0.011 0.000 2.825 812 R HA 0.315 4.655 4.340 0.001 0.000 0.261 812 R C -0.852 175.445 176.300 -0.004 0.000 1.341 812 R CA -0.746 55.349 56.100 -0.009 0.000 1.353 812 R CB -0.171 30.134 30.300 0.009 0.000 1.191 812 R HN 0.390 nan 8.270 nan 0.000 0.590 813 L N 3.672 124.888 121.223 -0.011 0.000 2.379 813 L HA 0.472 4.813 4.340 0.001 0.000 0.269 813 L C -1.337 175.549 176.870 0.027 0.000 1.084 813 L CA -1.909 52.931 54.840 0.001 0.000 0.802 813 L CB 0.249 42.303 42.059 -0.008 0.000 1.175 813 L HN 0.327 nan 8.230 nan 0.000 0.448 814 P HA 0.077 nan 4.420 nan 0.000 0.277 814 P C 0.148 177.513 177.300 0.108 0.000 1.271 814 P CA -0.323 62.823 63.100 0.076 0.000 0.795 814 P CB 0.688 32.430 31.700 0.069 0.000 1.101 815 Y N 0.805 121.115 120.300 0.016 0.000 2.184 815 Y HA -0.061 4.490 4.550 0.002 0.000 0.290 815 Y C 0.902 176.818 175.900 0.027 0.000 1.129 815 Y CA 1.576 59.688 58.100 0.019 0.000 1.144 815 Y CB -0.118 38.351 38.460 0.014 0.000 0.995 815 Y HN 0.465 nan 8.280 nan 0.000 0.513 816 S N -0.046 115.620 115.700 -0.057 0.000 2.595 816 S HA 0.719 5.190 4.470 0.001 0.000 0.281 816 S C -1.065 173.531 174.600 -0.007 0.000 1.117 816 S CA -0.270 57.848 58.200 -0.137 0.000 0.873 816 S CB 2.012 65.124 63.200 -0.146 0.000 1.108 816 S HN 0.541 nan 8.310 nan 0.000 0.477 817 V N -1.101 118.807 119.914 -0.009 0.000 2.841 817 V HA 0.796 4.917 4.120 0.001 0.000 0.310 817 V C -0.355 175.745 176.094 0.010 0.000 1.090 817 V CA -1.045 61.270 62.300 0.026 0.000 0.930 817 V CB 1.061 32.923 31.823 0.064 0.000 1.014 817 V HN 0.874 nan 8.190 nan 0.000 0.425 818 V N 2.272 122.196 119.914 0.016 0.000 2.686 818 V HA 0.403 4.524 4.120 0.001 0.000 0.295 818 V C 0.845 176.938 176.094 -0.001 0.000 1.055 818 V CA -0.481 61.821 62.300 0.005 0.000 1.050 818 V CB 0.760 32.589 31.823 0.010 0.000 0.984 818 V HN 1.030 nan 8.190 nan 0.000 0.482 819 R N 3.027 123.516 120.500 -0.018 0.000 2.522 819 R HA 0.056 4.396 4.340 0.001 0.000 0.284 819 R C 0.932 177.221 176.300 -0.019 0.000 1.032 819 R CA 0.964 57.044 56.100 -0.033 0.000 1.049 819 R CB -0.423 29.851 30.300 -0.043 0.000 0.956 819 R HN 0.965 nan 8.270 nan 0.000 0.422 820 N N 0.030 118.718 118.700 -0.020 0.000 2.815 820 N HA -0.275 4.465 4.740 0.001 0.000 0.247 820 N C -0.893 174.623 175.510 0.010 0.000 1.030 820 N CA 1.193 54.239 53.050 -0.006 0.000 0.881 820 N CB -0.665 37.816 38.487 -0.010 0.000 1.134 820 N HN 0.685 nan 8.380 nan 0.000 0.582 821 E N 1.252 121.462 120.200 0.016 0.000 2.249 821 E HA 0.153 4.503 4.350 0.001 0.000 0.280 821 E C -0.317 176.306 176.600 0.039 0.000 1.016 821 E CA -0.398 56.017 56.400 0.024 0.000 0.830 821 E CB 0.810 30.524 29.700 0.023 0.000 1.081 821 E HN 0.177 nan 8.360 nan 0.000 0.395 822 Q N 2.694 122.517 119.800 0.038 0.000 2.314 822 Q HA 0.305 4.646 4.340 0.001 0.000 0.258 822 Q C -0.889 175.140 176.000 0.048 0.000 0.954 822 Q CA -0.523 55.308 55.803 0.048 0.000 0.890 822 Q CB 0.999 29.760 28.738 0.039 0.000 1.210 822 Q HN 0.385 nan 8.270 nan 0.000 0.410 823 V N 0.276 120.226 119.914 0.059 0.000 2.876 823 V HA 0.566 4.687 4.120 0.001 0.000 0.312 823 V C -0.806 175.319 176.094 0.051 0.000 1.085 823 V CA -1.116 61.215 62.300 0.052 0.000 0.945 823 V CB 1.805 33.662 31.823 0.056 0.000 1.017 823 V HN 0.872 nan 8.190 nan 0.000 0.428 824 E N 2.200 122.424 120.200 0.041 0.000 2.277 824 E HA 0.720 5.071 4.350 0.001 0.000 0.274 824 E C -0.949 175.674 176.600 0.037 0.000 1.022 824 E CA -0.815 55.610 56.400 0.041 0.000 0.853 824 E CB 1.779 31.494 29.700 0.026 0.000 1.086 824 E HN 0.867 nan 8.360 nan 0.000 0.397 825 I N 0.543 121.142 120.570 0.048 0.000 2.582 825 I HA 0.561 4.732 4.170 0.001 0.000 0.292 825 I C -0.848 175.299 176.117 0.050 0.000 1.066 825 I CA -1.117 60.207 61.300 0.040 0.000 1.053 825 I CB 1.741 39.755 38.000 0.023 0.000 1.241 825 I HN 0.248 nan 8.210 nan 0.000 0.421 826 R N 4.564 125.078 120.500 0.023 0.000 2.404 826 R HA 0.715 5.056 4.340 0.001 0.000 0.291 826 R C -0.596 175.721 176.300 0.029 0.000 1.025 826 R CA -0.804 55.298 56.100 0.002 0.000 0.991 826 R CB 1.692 31.979 30.300 -0.021 0.000 1.053 826 R HN 0.853 nan 8.270 nan 0.000 0.479 827 A N 3.048 125.885 122.820 0.029 0.000 2.399 827 A HA 0.380 4.701 4.320 0.001 0.000 0.327 827 A C -0.125 177.444 177.584 -0.025 0.000 1.367 827 A CA -0.727 51.339 52.037 0.048 0.000 0.842 827 A CB 0.570 19.673 19.000 0.171 0.000 1.142 827 A HN 0.412 nan 8.150 nan 0.000 0.495 828 V N 2.763 122.654 119.914 -0.038 0.000 2.637 828 V HA 0.210 4.331 4.120 0.001 0.000 0.296 828 V C -0.041 175.948 176.094 -0.175 0.000 1.046 828 V CA -0.051 62.166 62.300 -0.138 0.000 1.066 828 V CB 0.800 32.551 31.823 -0.120 0.000 0.968 828 V HN 0.675 nan 8.190 nan 0.000 0.483 829 L N 5.285 126.317 121.223 -0.320 0.000 2.322 829 L HA 0.559 4.900 4.340 0.001 0.000 0.281 829 L C -0.675 175.872 176.870 -0.538 0.000 1.014 829 L CA -0.113 54.534 54.840 -0.322 0.000 0.815 829 L CB 1.432 43.406 42.059 -0.141 0.000 1.247 829 L HN 0.500 nan 8.230 nan 0.000 0.421 830 Y N 1.993 121.962 120.300 -0.552 0.000 2.468 830 Y HA 0.554 5.105 4.550 0.001 0.000 0.342 830 Y C 0.157 175.803 175.900 -0.423 0.000 1.021 830 Y CA -0.614 57.127 58.100 -0.598 0.000 1.079 830 Y CB 1.951 39.871 38.460 -0.900 0.000 1.226 830 Y HN 0.512 nan 8.280 nan 0.000 0.460 831 N N 1.870 120.394 118.700 -0.294 0.000 2.519 831 N HA 0.203 4.944 4.740 0.001 0.000 0.286 831 N C -1.459 173.852 175.510 -0.331 0.000 1.079 831 N CA -0.566 52.402 53.050 -0.136 0.000 0.878 831 N CB 0.546 39.002 38.487 -0.050 0.000 1.375 831 N HN 0.596 nan 8.380 nan 0.000 0.514 832 Y N 1.042 121.399 120.300 0.095 0.000 2.557 832 Y HA 0.366 4.917 4.550 0.001 0.000 0.247 832 Y C 0.742 176.691 175.900 0.082 0.000 1.164 832 Y CA -0.491 57.665 58.100 0.093 0.000 1.218 832 Y CB 0.520 39.052 38.460 0.119 0.000 1.210 832 Y HN 0.185 nan 8.280 nan 0.000 0.529 833 R N 1.426 122.026 120.500 0.168 0.000 2.538 833 R HA -0.088 4.253 4.340 0.001 0.000 0.282 833 R C 1.173 177.525 176.300 0.086 0.000 1.009 833 R CA 0.156 56.324 56.100 0.114 0.000 1.063 833 R CB 0.666 31.006 30.300 0.067 0.000 0.945 833 R HN 0.307 nan 8.270 nan 0.000 0.414 834 Q N 2.636 122.489 119.800 0.088 0.000 2.297 834 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 834 Q C -0.367 175.662 176.000 0.048 0.000 0.962 834 Q CA 1.676 57.523 55.803 0.074 0.000 0.879 834 Q CB 0.272 29.054 28.738 0.074 0.000 0.947 834 Q HN 0.739 nan 8.270 nan 0.000 0.462 835 N N -0.843 117.884 118.700 0.044 0.000 2.604 835 N HA 0.188 4.929 4.740 0.001 0.000 0.284 835 N C -1.500 174.028 175.510 0.030 0.000 1.716 835 N CA -0.368 52.702 53.050 0.032 0.000 0.859 835 N CB 0.525 39.033 38.487 0.034 0.000 1.403 835 N HN 0.034 nan 8.380 nan 0.000 0.501 836 Q N 0.888 120.701 119.800 0.022 0.000 2.364 836 Q HA 0.116 4.457 4.340 0.001 0.000 0.251 836 Q C -1.404 174.586 176.000 -0.016 0.000 0.927 836 Q CA -0.542 55.271 55.803 0.017 0.000 0.924 836 Q CB 1.865 30.628 28.738 0.041 0.000 1.419 836 Q HN 0.504 nan 8.270 nan 0.000 0.427 837 E N 3.790 123.978 120.200 -0.020 0.000 2.371 837 E HA 0.563 4.914 4.350 0.001 0.000 0.257 837 E C -0.953 175.606 176.600 -0.069 0.000 1.134 837 E CA -0.543 55.832 56.400 -0.043 0.000 0.919 837 E CB 1.014 30.696 29.700 -0.030 0.000 1.025 837 E HN 0.427 nan 8.360 nan 0.000 0.438 838 L N 0.758 121.922 121.223 -0.098 0.000 2.438 838 L HA 0.435 4.776 4.340 0.001 0.000 0.270 838 L C -0.425 176.400 176.870 -0.075 0.000 0.972 838 L CA -1.107 53.646 54.840 -0.145 0.000 0.831 838 L CB 1.899 43.764 42.059 -0.324 0.000 1.273 838 L HN 0.478 nan 8.230 nan 0.000 0.405 839 K N 2.302 122.715 120.400 0.022 0.000 2.379 839 K HA 0.456 4.777 4.320 0.001 0.000 0.284 839 K C -0.841 175.836 176.600 0.128 0.000 1.044 839 K CA -0.155 56.203 56.287 0.117 0.000 0.974 839 K CB 1.128 33.745 32.500 0.194 0.000 0.962 839 K HN 0.297 nan 8.250 nan 0.000 0.474 840 V N 3.843 123.806 119.914 0.082 0.000 2.656 840 V HA 0.353 4.474 4.120 0.001 0.000 0.307 840 V C -0.209 175.916 176.094 0.052 0.000 1.051 840 V CA -0.974 61.318 62.300 -0.013 0.000 0.893 840 V CB 1.834 33.639 31.823 -0.029 0.000 0.999 840 V HN 0.669 nan 8.190 nan 0.000 0.426 841 R N 2.741 123.206 120.500 -0.058 0.000 2.247 841 R HA 0.558 4.899 4.340 0.001 0.000 0.329 841 R C -0.772 175.528 176.300 -0.000 0.000 1.014 841 R CA -0.148 55.942 56.100 -0.016 0.000 0.907 841 R CB 1.523 31.763 30.300 -0.099 0.000 1.146 841 R HN 0.610 nan 8.270 nan 0.000 0.499 842 V N 2.956 122.894 119.914 0.040 0.000 3.214 842 V HA 0.358 4.479 4.120 0.001 0.000 0.306 842 V C -0.392 175.736 176.094 0.057 0.000 1.078 842 V CA -0.054 62.285 62.300 0.064 0.000 1.077 842 V CB 1.661 33.529 31.823 0.075 0.000 1.121 842 V HN 0.888 nan 8.190 nan 0.000 0.468 843 E N 2.877 123.116 120.200 0.064 0.000 2.388 843 E HA 0.339 4.690 4.350 0.001 0.000 0.289 843 E C -2.125 174.397 176.600 -0.128 0.000 0.944 843 E CA -0.809 55.594 56.400 0.005 0.000 0.792 843 E CB 1.642 31.339 29.700 -0.006 0.000 1.239 843 E HN 0.632 nan 8.360 nan 0.000 0.412 844 L N 4.775 125.789 121.223 -0.347 0.000 2.305 844 L HA 0.405 4.746 4.340 0.001 0.000 0.281 844 L C -1.248 175.509 176.870 -0.190 0.000 1.085 844 L CA -0.220 54.288 54.840 -0.554 0.000 0.813 844 L CB 0.781 42.249 42.059 -0.985 0.000 1.157 844 L HN 0.631 nan 8.230 nan 0.000 0.436 845 L N 4.258 125.390 121.223 -0.153 0.000 2.456 845 L HA 0.311 4.652 4.340 0.001 0.000 0.257 845 L C -0.217 176.658 176.870 0.008 0.000 1.162 845 L CA 0.017 54.835 54.840 -0.037 0.000 0.808 845 L CB 0.590 42.630 42.059 -0.031 0.000 1.136 845 L HN 0.750 nan 8.230 nan 0.000 0.466 846 H N 1.801 120.863 119.070 -0.013 0.000 2.487 846 H HA 0.491 5.048 4.556 0.002 0.000 0.333 846 H C -0.840 174.513 175.328 0.042 0.000 1.114 846 H CA -0.327 55.731 56.048 0.018 0.000 1.310 846 H CB 0.794 30.570 29.762 0.023 0.000 1.462 846 H HN 0.496 nan 8.280 nan 0.000 0.516 847 N N 4.835 123.180 118.700 -0.592 0.000 2.519 847 N HA 0.196 4.937 4.740 0.001 0.000 0.291 847 N C -2.347 172.928 175.510 -0.391 0.000 1.107 847 N CA -2.130 50.727 53.050 -0.322 0.000 0.904 847 N CB 1.933 40.449 38.487 0.048 0.000 1.500 847 N HN 0.367 nan 8.380 nan 0.000 0.510 848 P HA -0.192 nan 4.420 nan 0.000 0.220 848 P C 0.498 177.725 177.300 -0.122 0.000 1.149 848 P CA 1.530 64.564 63.100 -0.110 0.000 0.829 848 P CB 0.296 31.978 31.700 -0.030 0.000 0.772 849 A N -3.453 119.268 122.820 -0.164 0.000 2.275 849 A HA 0.216 4.537 4.320 0.001 0.000 0.212 849 A C 0.443 177.675 177.584 -0.587 0.000 1.201 849 A CA 0.238 52.069 52.037 -0.343 0.000 0.843 849 A CB -0.332 18.426 19.000 -0.403 0.000 0.873 849 A HN 0.086 nan 8.150 nan 0.000 0.492 850 F N -1.969 117.911 119.950 -0.117 0.000 2.556 850 F HA 0.425 4.953 4.527 0.001 0.000 0.314 850 F C -0.080 175.671 175.800 -0.080 0.000 1.106 850 F CA -0.963 56.983 58.000 -0.089 0.000 0.911 850 F CB 1.542 40.486 39.000 -0.094 0.000 1.190 850 F HN -0.041 nan 8.300 nan 0.000 0.448 851 C N 3.719 123.111 119.300 0.152 0.000 2.285 851 C HA 0.858 5.319 4.460 0.001 0.000 0.335 851 C C -0.313 174.743 174.990 0.110 0.000 1.267 851 C CA -0.093 58.986 59.018 0.101 0.000 1.762 851 C CB -1.130 26.648 27.740 0.063 0.000 2.365 851 C HN 0.873 nan 8.230 nan 0.000 0.527 852 S N 5.086 120.840 115.700 0.090 0.000 2.578 852 S HA 0.333 4.804 4.470 0.001 0.000 0.272 852 S C 0.297 174.908 174.600 0.018 0.000 1.145 852 S CA -0.836 57.398 58.200 0.058 0.000 0.835 852 S CB 0.437 63.681 63.200 0.072 0.000 1.104 852 S HN 0.730 nan 8.310 nan 0.000 0.458 853 L N 0.866 122.029 121.223 -0.100 0.000 2.283 853 L HA -0.089 4.252 4.340 0.001 0.000 0.217 853 L C 1.677 178.476 176.870 -0.119 0.000 1.104 853 L CA 1.523 56.243 54.840 -0.199 0.000 0.772 853 L CB -1.113 40.655 42.059 -0.484 0.000 0.899 853 L HN 0.853 nan 8.230 nan 0.000 0.439 854 A N 0.567 123.384 122.820 -0.005 0.000 2.491 854 A HA 0.389 4.710 4.320 0.001 0.000 0.261 854 A C 0.611 178.313 177.584 0.196 0.000 1.101 854 A CA 0.294 52.410 52.037 0.132 0.000 0.772 854 A CB -0.132 18.990 19.000 0.204 0.000 1.043 854 A HN 0.353 nan 8.150 nan 0.000 0.501 855 T N -1.234 113.326 114.554 0.009 0.000 2.907 855 T HA 0.415 4.766 4.350 0.001 0.000 0.290 855 T C 0.957 175.388 174.700 -0.449 0.000 1.066 855 T CA 0.241 62.200 62.100 -0.235 0.000 1.012 855 T CB 1.326 70.123 68.868 -0.119 0.000 1.184 855 T HN 0.473 nan 8.240 nan 0.000 0.522 856 T N -0.526 113.628 114.554 -0.666 0.000 2.946 856 T HA -0.008 4.343 4.350 0.001 0.000 0.271 856 T C 1.107 175.698 174.700 -0.182 0.000 1.104 856 T CA 1.434 63.274 62.100 -0.433 0.000 1.114 856 T CB -0.505 68.183 68.868 -0.299 0.000 0.867 856 T HN 0.657 nan 8.240 nan 0.000 0.513 857 K N -0.352 119.966 120.400 -0.137 0.000 2.483 857 K HA 0.286 4.607 4.320 0.001 0.000 0.206 857 K C 0.137 176.712 176.600 -0.042 0.000 1.086 857 K CA -0.265 55.981 56.287 -0.069 0.000 1.052 857 K CB 0.932 33.400 32.500 -0.053 0.000 0.904 857 K HN 0.022 nan 8.250 nan 0.000 0.557 858 R N 1.196 121.670 120.500 -0.043 0.000 2.510 858 R HA 0.289 4.629 4.340 0.001 0.000 0.287 858 R C -1.085 175.226 176.300 0.019 0.000 1.084 858 R CA -0.557 55.538 56.100 -0.007 0.000 0.934 858 R CB 1.206 31.503 30.300 -0.005 0.000 1.201 858 R HN -0.016 nan 8.270 nan 0.000 0.431 859 R N 1.513 122.038 120.500 0.043 0.000 2.707 859 R HA 0.081 4.421 4.340 0.001 0.000 0.270 859 R C 0.091 176.483 176.300 0.154 0.000 1.083 859 R CA -0.169 55.979 56.100 0.080 0.000 1.182 859 R CB 0.582 30.917 30.300 0.059 0.000 1.084 859 R HN 0.556 nan 8.270 nan 0.000 0.528 860 H N 1.932 121.030 119.070 0.047 0.000 2.317 860 H HA 0.098 4.655 4.556 0.001 0.000 0.231 860 H C -0.868 174.531 175.328 0.118 0.000 1.442 860 H CA -0.586 55.511 56.048 0.082 0.000 1.336 860 H CB 0.387 30.202 29.762 0.089 0.000 1.533 860 H HN 0.488 nan 8.280 nan 0.000 0.522 861 Q N 2.434 122.310 119.800 0.127 0.000 2.282 861 Q HA 0.359 4.700 4.340 0.001 0.000 0.260 861 Q C -0.947 175.085 176.000 0.053 0.000 0.964 861 Q CA -1.086 54.750 55.803 0.055 0.000 0.880 861 Q CB 2.618 31.389 28.738 0.054 0.000 1.286 861 Q HN 0.427 nan 8.270 nan 0.000 0.445 862 Q N 0.689 120.499 119.800 0.017 0.000 2.195 862 Q HA 0.551 4.892 4.340 0.001 0.000 0.250 862 Q C -0.926 175.097 176.000 0.038 0.000 0.988 862 Q CA -0.379 55.432 55.803 0.013 0.000 0.911 862 Q CB 2.187 30.901 28.738 -0.041 0.000 1.258 862 Q HN 0.681 nan 8.270 nan 0.000 0.475 863 T N 0.736 115.316 114.554 0.043 0.000 2.985 863 T HA 0.509 4.860 4.350 0.001 0.000 0.315 863 T C -0.946 173.779 174.700 0.042 0.000 1.001 863 T CA -0.684 61.463 62.100 0.079 0.000 1.016 863 T CB 0.359 69.297 68.868 0.116 0.000 0.993 863 T HN 0.457 nan 8.240 nan 0.000 0.454 864 V N 0.758 120.693 119.914 0.035 0.000 2.881 864 V HA 0.897 5.018 4.120 0.001 0.000 0.316 864 V C -0.262 175.834 176.094 0.004 0.000 1.070 864 V CA -0.712 61.590 62.300 0.003 0.000 0.976 864 V CB 2.012 33.823 31.823 -0.021 0.000 1.038 864 V HN 0.659 nan 8.190 nan 0.000 0.446 865 T N 4.549 119.093 114.554 -0.017 0.000 2.772 865 T HA 0.639 4.990 4.350 0.001 0.000 0.288 865 T C -0.240 174.436 174.700 -0.041 0.000 0.994 865 T CA -0.023 62.063 62.100 -0.024 0.000 0.951 865 T CB 0.503 69.357 68.868 -0.024 0.000 0.933 865 T HN 0.633 nan 8.240 nan 0.000 0.447 866 I N 6.179 126.720 120.570 -0.049 0.000 2.328 866 I HA 0.327 4.497 4.170 0.001 0.000 0.287 866 I C -2.035 174.041 176.117 -0.070 0.000 1.012 866 I CA -2.664 58.596 61.300 -0.066 0.000 1.195 866 I CB 1.334 39.300 38.000 -0.057 0.000 1.350 866 I HN 0.290 nan 8.210 nan 0.000 0.464 867 P HA 0.181 nan 4.420 nan 0.000 0.271 867 P C -2.591 174.664 177.300 -0.074 0.000 1.233 867 P CA -1.244 61.819 63.100 -0.062 0.000 0.789 867 P CB -0.397 31.268 31.700 -0.058 0.000 0.951 868 P HA 0.024 nan 4.420 nan 0.000 0.270 868 P C -0.113 177.140 177.300 -0.078 0.000 1.223 868 P CA 0.168 63.237 63.100 -0.052 0.000 0.785 868 P CB 0.026 31.715 31.700 -0.019 0.000 0.923 869 K N -1.158 119.184 120.400 -0.097 0.000 3.311 869 K HA -0.144 4.177 4.320 0.001 0.000 0.270 869 K C -0.019 176.469 176.600 -0.186 0.000 0.927 869 K CA 0.862 57.075 56.287 -0.124 0.000 0.706 869 K CB -1.593 30.904 32.500 -0.004 0.000 1.418 869 K HN 0.648 nan 8.250 nan 0.000 0.459 870 S N -1.001 114.524 115.700 -0.292 0.000 2.615 870 S HA 0.689 5.160 4.470 0.001 0.000 0.269 870 S C -1.046 173.361 174.600 -0.321 0.000 1.161 870 S CA 0.017 58.077 58.200 -0.235 0.000 0.817 870 S CB 2.173 65.282 63.200 -0.151 0.000 1.131 870 S HN 0.361 nan 8.310 nan 0.000 0.467 871 S N 1.038 116.545 115.700 -0.322 0.000 2.632 871 S HA 0.873 5.344 4.470 0.001 0.000 0.289 871 S C -1.400 172.985 174.600 -0.360 0.000 1.115 871 S CA -0.815 57.078 58.200 -0.512 0.000 0.889 871 S CB 1.381 64.014 63.200 -0.945 0.000 1.116 871 S HN 0.872 nan 8.310 nan 0.000 0.486 872 L N 1.192 122.193 121.223 -0.371 0.000 2.436 872 L HA 0.567 4.908 4.340 0.001 0.000 0.268 872 L C -0.521 176.202 176.870 -0.245 0.000 0.974 872 L CA -0.317 54.378 54.840 -0.241 0.000 0.826 872 L CB 2.489 44.448 42.059 -0.166 0.000 1.291 872 L HN 0.841 nan 8.230 nan 0.000 0.406 873 S N 1.659 117.245 115.700 -0.190 0.000 2.601 873 S HA 0.597 5.067 4.470 0.001 0.000 0.271 873 S C -0.594 173.908 174.600 -0.163 0.000 1.305 873 S CA -0.484 57.620 58.200 -0.161 0.000 1.022 873 S CB 1.643 64.768 63.200 -0.124 0.000 0.940 873 S HN 0.313 nan 8.310 nan 0.000 0.525 874 V N 5.046 124.851 119.914 -0.182 0.000 2.447 874 V HA 0.384 4.505 4.120 0.001 0.000 0.292 874 V C -2.462 173.415 176.094 -0.363 0.000 1.021 874 V CA -1.766 60.360 62.300 -0.289 0.000 0.850 874 V CB 1.815 33.444 31.823 -0.322 0.000 1.005 874 V HN 0.664 nan 8.190 nan 0.000 0.426 875 P HA 0.458 nan 4.420 nan 0.000 0.293 875 P C -1.607 175.497 177.300 -0.326 0.000 1.300 875 P CA -0.433 62.529 63.100 -0.231 0.000 0.792 875 P CB 0.665 32.290 31.700 -0.125 0.000 0.925 876 Y N 1.529 121.824 120.300 -0.008 0.000 2.341 876 Y HA 0.354 4.905 4.550 0.001 0.000 0.338 876 Y C 0.564 176.482 175.900 0.030 0.000 0.965 876 Y CA -1.058 57.062 58.100 0.032 0.000 1.108 876 Y CB 2.002 40.460 38.460 -0.003 0.000 1.180 876 Y HN 0.193 nan 8.280 nan 0.000 0.458 877 V N 4.454 124.498 119.914 0.217 0.000 2.439 877 V HA 0.778 4.899 4.120 0.001 0.000 0.282 877 V C -0.274 175.890 176.094 0.118 0.000 1.039 877 V CA -0.638 61.738 62.300 0.126 0.000 0.913 877 V CB 0.657 32.530 31.823 0.085 0.000 0.983 877 V HN 0.702 nan 8.190 nan 0.000 0.460 878 I N 2.404 123.028 120.570 0.089 0.000 3.042 878 I HA 0.894 5.065 4.170 0.001 0.000 0.310 878 I C -1.159 175.035 176.117 0.129 0.000 1.117 878 I CA -1.238 60.121 61.300 0.099 0.000 1.003 878 I CB 2.513 40.531 38.000 0.030 0.000 1.228 878 I HN 0.402 nan 8.210 nan 0.000 0.443 879 V N 3.024 123.041 119.914 0.170 0.000 2.443 879 V HA 0.429 4.550 4.120 0.001 0.000 0.293 879 V C -2.500 173.694 176.094 0.167 0.000 1.021 879 V CA -1.545 60.838 62.300 0.138 0.000 0.848 879 V CB 1.872 33.739 31.823 0.074 0.000 0.998 879 V HN 0.640 nan 8.190 nan 0.000 0.424 880 P HA 0.327 nan 4.420 nan 0.000 0.276 880 P C 0.349 177.545 177.300 -0.175 0.000 1.253 880 P CA 0.056 63.090 63.100 -0.111 0.000 0.766 880 P CB 0.941 32.627 31.700 -0.022 0.000 0.845 881 L N 1.649 122.701 121.223 -0.285 0.000 2.347 881 L HA 0.230 4.571 4.340 0.001 0.000 0.196 881 L C 1.325 178.085 176.870 -0.182 0.000 1.072 881 L CA 0.516 55.249 54.840 -0.179 0.000 0.817 881 L CB -0.429 41.545 42.059 -0.143 0.000 1.029 881 L HN 0.253 nan 8.230 nan 0.000 0.478 882 K N -0.138 120.113 120.400 -0.248 0.000 2.120 882 K HA 0.195 4.515 4.320 0.001 0.000 0.245 882 K C -0.194 176.298 176.600 -0.180 0.000 1.024 882 K CA -0.039 56.134 56.287 -0.191 0.000 0.906 882 K CB 1.158 33.538 32.500 -0.200 0.000 1.051 882 K HN -0.176 nan 8.250 nan 0.000 0.491 883 T N -0.158 114.322 114.554 -0.124 0.000 2.945 883 T HA 0.638 4.989 4.350 0.001 0.000 0.286 883 T C -0.182 174.465 174.700 -0.089 0.000 1.025 883 T CA 0.490 62.531 62.100 -0.098 0.000 1.039 883 T CB 1.225 70.052 68.868 -0.068 0.000 1.068 883 T HN 0.843 nan 8.240 nan 0.000 0.497 884 G N 1.846 110.601 108.800 -0.077 0.000 2.464 884 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 884 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 884 G C -1.098 173.764 174.900 -0.063 0.000 1.186 884 G CA -0.313 44.749 45.100 -0.063 0.000 1.010 884 G HN 0.855 nan 8.290 nan 0.000 0.585 885 L N 1.544 122.740 121.223 -0.046 0.000 2.259 885 L HA 0.613 4.954 4.340 0.001 0.000 0.288 885 L C 0.174 177.037 176.870 -0.011 0.000 1.051 885 L CA -0.210 54.612 54.840 -0.029 0.000 0.824 885 L CB 0.976 43.024 42.059 -0.019 0.000 1.206 885 L HN 0.581 nan 8.230 nan 0.000 0.429 886 Q N 2.999 122.810 119.800 0.019 0.000 2.359 886 Q HA 0.447 4.788 4.340 0.001 0.000 0.275 886 Q C -1.018 175.099 176.000 0.195 0.000 1.082 886 Q CA -0.588 55.262 55.803 0.078 0.000 0.849 886 Q CB 2.154 30.876 28.738 -0.028 0.000 1.377 886 Q HN 0.501 nan 8.270 nan 0.000 0.452 887 E N 0.592 120.954 120.200 0.269 0.000 2.185 887 E HA 0.436 4.787 4.350 0.001 0.000 0.261 887 E C -1.255 175.389 176.600 0.074 0.000 0.879 887 E CA -0.421 56.073 56.400 0.155 0.000 0.756 887 E CB 1.358 31.112 29.700 0.091 0.000 1.152 887 E HN 0.242 nan 8.360 nan 0.000 0.416 888 V N 3.894 123.750 119.914 -0.097 0.000 2.539 888 V HA 0.425 4.546 4.120 0.001 0.000 0.292 888 V C -0.100 175.910 176.094 -0.140 0.000 1.045 888 V CA -0.450 61.687 62.300 -0.273 0.000 0.945 888 V CB 1.489 33.099 31.823 -0.355 0.000 0.993 888 V HN 0.735 nan 8.190 nan 0.000 0.464 889 E N 3.012 123.118 120.200 -0.156 0.000 2.304 889 E HA 0.656 5.007 4.350 0.001 0.000 0.277 889 E C -1.768 174.752 176.600 -0.133 0.000 0.898 889 E CA -0.586 55.758 56.400 -0.093 0.000 0.764 889 E CB 2.459 32.131 29.700 -0.046 0.000 1.216 889 E HN 0.650 nan 8.360 nan 0.000 0.419 890 V N 1.521 121.379 119.914 -0.094 0.000 2.876 890 V HA 0.729 4.850 4.120 0.001 0.000 0.312 890 V C -1.420 174.655 176.094 -0.031 0.000 1.085 890 V CA -0.576 61.662 62.300 -0.103 0.000 0.945 890 V CB 1.912 33.665 31.823 -0.117 0.000 1.017 890 V HN 0.711 nan 8.190 nan 0.000 0.428 891 K N 2.748 123.135 120.400 -0.021 0.000 2.350 891 K HA 0.966 5.287 4.320 0.001 0.000 0.241 891 K C -0.919 175.702 176.600 0.035 0.000 0.994 891 K CA -0.531 55.761 56.287 0.009 0.000 0.839 891 K CB 2.409 34.908 32.500 -0.002 0.000 1.244 891 K HN 1.244 nan 8.250 nan 0.000 0.443 892 A N 0.533 123.392 122.820 0.065 0.000 2.547 892 A HA 0.768 5.089 4.320 0.001 0.000 0.297 892 A C -1.834 175.816 177.584 0.110 0.000 1.056 892 A CA -0.625 51.483 52.037 0.119 0.000 0.688 892 A CB 1.795 20.941 19.000 0.242 0.000 1.282 892 A HN 0.660 nan 8.150 nan 0.000 0.400 893 A N 0.900 123.714 122.820 -0.010 0.000 2.414 893 A HA 0.798 5.118 4.320 0.001 0.000 0.306 893 A C -0.140 177.280 177.584 -0.273 0.000 1.054 893 A CA -0.060 51.901 52.037 -0.126 0.000 0.724 893 A CB 1.238 20.122 19.000 -0.194 0.000 1.267 893 A HN 2.313 nan 8.150 nan 0.000 0.418 894 V N 0.384 120.100 119.914 -0.330 0.000 2.644 894 V HA 0.682 4.803 4.120 0.001 0.000 0.295 894 V C -0.719 175.214 176.094 -0.269 0.000 1.053 894 V CA -0.677 61.401 62.300 -0.369 0.000 0.987 894 V CB 0.656 32.179 31.823 -0.499 0.000 1.006 894 V HN 0.687 nan 8.190 nan 0.000 0.472 895 Y N 4.481 124.694 120.300 -0.145 0.000 2.319 895 Y HA 0.436 4.987 4.550 0.001 0.000 0.328 895 Y C 1.265 177.135 175.900 -0.050 0.000 1.133 895 Y CA 0.861 58.820 58.100 -0.234 0.000 1.265 895 Y CB 0.373 38.631 38.460 -0.336 0.000 1.218 895 Y HN 0.959 nan 8.280 nan 0.000 0.508 896 H N 0.626 119.862 119.070 0.276 0.000 3.237 896 H HA -0.216 4.341 4.556 0.001 0.000 0.231 896 H C -0.719 174.662 175.328 0.088 0.000 1.148 896 H CA 1.140 57.296 56.048 0.180 0.000 1.155 896 H CB -2.056 27.794 29.762 0.147 0.000 1.210 896 H HN 0.776 nan 8.280 nan 0.000 0.317 897 H N -1.411 117.723 119.070 0.107 0.000 2.930 897 H HA 0.142 4.699 4.556 0.001 0.000 0.371 897 H C -0.527 174.875 175.328 0.123 0.000 1.169 897 H CA -0.773 55.340 56.048 0.109 0.000 1.157 897 H CB 1.281 31.080 29.762 0.061 0.000 1.789 897 H HN -0.031 nan 8.280 nan 0.000 0.547 898 F N 3.511 123.536 119.950 0.125 0.000 2.668 898 F HA 0.185 4.713 4.527 0.001 0.000 0.365 898 F C -0.474 175.382 175.800 0.094 0.000 1.165 898 F CA -0.127 57.921 58.000 0.080 0.000 1.344 898 F CB -0.619 38.418 39.000 0.061 0.000 1.658 898 F HN 0.259 nan 8.300 nan 0.000 0.620 899 I N 1.653 122.233 120.570 0.017 0.000 2.509 899 I HA 0.472 4.642 4.170 0.001 0.000 0.293 899 I C -0.324 175.758 176.117 -0.058 0.000 1.020 899 I CA -0.487 60.810 61.300 -0.005 0.000 1.088 899 I CB 1.729 39.733 38.000 0.005 0.000 1.267 899 I HN 0.254 nan 8.210 nan 0.000 0.430 900 S N 3.574 119.309 115.700 0.059 0.000 2.611 900 S HA 0.639 5.110 4.470 0.001 0.000 0.270 900 S C -1.815 172.892 174.600 0.178 0.000 1.131 900 S CA -0.827 57.452 58.200 0.131 0.000 0.826 900 S CB 2.992 66.162 63.200 -0.050 0.000 1.095 900 S HN 0.618 nan 8.310 nan 0.000 0.461 901 D N -1.190 119.313 120.400 0.172 0.000 2.602 901 D HA 0.762 5.403 4.640 0.001 0.000 0.236 901 D C -0.437 175.897 176.300 0.055 0.000 1.209 901 D CA 0.215 54.267 54.000 0.087 0.000 0.831 901 D CB 2.038 42.853 40.800 0.025 0.000 1.478 901 D HN 1.003 nan 8.370 nan 0.000 0.438 902 G N -0.168 108.663 108.800 0.051 0.000 2.619 902 G HA2 0.639 4.600 3.960 0.001 0.000 0.296 902 G HA3 0.639 4.600 3.960 0.001 0.000 0.296 902 G C -1.572 173.377 174.900 0.081 0.000 1.334 902 G CA -0.596 44.532 45.100 0.046 0.000 0.934 902 G HN 0.415 nan 8.290 nan 0.000 0.476 903 V N 0.351 120.312 119.914 0.078 0.000 2.733 903 V HA 0.606 4.727 4.120 0.001 0.000 0.306 903 V C -0.419 175.742 176.094 0.112 0.000 1.084 903 V CA -0.890 61.496 62.300 0.143 0.000 0.905 903 V CB 2.142 34.018 31.823 0.088 0.000 1.010 903 V HN 0.796 nan 8.190 nan 0.000 0.424 904 R N 3.141 123.757 120.500 0.194 0.000 2.358 904 R HA 0.546 4.886 4.340 0.001 0.000 0.309 904 R C -0.740 175.675 176.300 0.192 0.000 1.026 904 R CA -0.498 55.677 56.100 0.125 0.000 0.909 904 R CB 1.048 31.396 30.300 0.079 0.000 1.153 904 R HN 0.706 nan 8.270 nan 0.000 0.515 905 K N 1.195 121.660 120.400 0.109 0.000 2.208 905 K HA 0.405 4.725 4.320 0.001 0.000 0.247 905 K C -0.523 176.117 176.600 0.065 0.000 0.953 905 K CA -0.708 55.643 56.287 0.107 0.000 0.837 905 K CB 2.229 34.745 32.500 0.026 0.000 1.131 905 K HN 0.322 nan 8.250 nan 0.000 0.431 906 S N 1.586 117.331 115.700 0.075 0.000 2.616 906 S HA 0.529 5.000 4.470 0.001 0.000 0.277 906 S C -0.441 174.182 174.600 0.039 0.000 1.234 906 S CA -0.852 57.383 58.200 0.058 0.000 1.028 906 S CB 0.369 63.600 63.200 0.050 0.000 0.988 906 S HN 0.487 nan 8.310 nan 0.000 0.522 907 L N -0.171 121.075 121.223 0.039 0.000 2.322 907 L HA 0.749 5.090 4.340 0.001 0.000 0.252 907 L C -1.173 175.670 176.870 -0.046 0.000 1.055 907 L CA -1.265 53.571 54.840 -0.006 0.000 0.849 907 L CB 1.589 43.660 42.059 0.021 0.000 1.446 907 L HN 0.285 nan 8.230 nan 0.000 0.416 908 K N 0.995 121.303 120.400 -0.154 0.000 2.213 908 K HA 0.595 4.915 4.320 0.001 0.000 0.270 908 K C -1.166 175.365 176.600 -0.114 0.000 1.002 908 K CA -0.636 55.541 56.287 -0.182 0.000 0.868 908 K CB 2.076 34.354 32.500 -0.371 0.000 1.093 908 K HN 0.423 nan 8.250 nan 0.000 0.454 909 V N 3.951 123.816 119.914 -0.082 0.000 2.407 909 V HA 0.266 4.387 4.120 0.001 0.000 0.278 909 V C -0.183 175.870 176.094 -0.068 0.000 1.037 909 V CA -0.871 61.387 62.300 -0.070 0.000 0.900 909 V CB 1.450 33.214 31.823 -0.098 0.000 0.983 909 V HN 0.426 nan 8.190 nan 0.000 0.459 910 V N 7.725 127.609 119.914 -0.050 0.000 2.459 910 V HA 0.438 4.559 4.120 0.001 0.000 0.295 910 V C -1.893 174.183 176.094 -0.029 0.000 1.029 910 V CA -1.770 60.508 62.300 -0.036 0.000 0.874 910 V CB 2.233 34.042 31.823 -0.022 0.000 0.985 910 V HN 0.746 nan 8.190 nan 0.000 0.438 911 P HA 0.098 nan 4.420 nan 0.000 0.272 911 P C -0.155 177.137 177.300 -0.013 0.000 1.248 911 P CA -0.157 62.930 63.100 -0.022 0.000 0.799 911 P CB 0.961 32.649 31.700 -0.020 0.000 0.997 912 E N 0.000 120.193 120.200 -0.012 0.000 2.725 912 E HA 0.000 4.351 4.350 0.001 0.000 0.291 912 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 912 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 912 E HN 0.000 nan 8.360 nan 0.000 0.440