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_E 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 0.000 176.344 176.300 0.074 0.000 2.045 730 D CA 0.000 54.045 54.000 0.075 0.000 0.868 730 D CB 0.000 40.859 40.800 0.098 0.000 0.688 731 E N -0.473 119.762 120.200 0.057 0.000 3.029 731 E HA 0.378 4.728 4.350 0.000 0.000 0.249 731 E C -0.676 175.968 176.600 0.073 0.000 1.089 731 E CA -0.366 56.059 56.400 0.042 0.000 1.089 731 E CB 0.453 30.155 29.700 0.003 0.000 1.428 731 E HN 0.454 nan 8.360 nan 0.000 0.555 732 D N -0.371 120.039 120.400 0.016 0.000 2.792 732 D HA -0.238 4.403 4.640 0.000 0.000 0.231 732 D C -0.433 175.912 176.300 0.076 0.000 1.160 732 D CA 0.925 54.923 54.000 -0.003 0.000 0.697 732 D CB -1.436 39.269 40.800 -0.158 0.000 1.070 732 D HN 0.297 nan 8.370 nan 0.000 0.426 733 I N -0.739 119.853 120.570 0.036 0.000 2.787 733 I HA 0.250 4.420 4.170 0.000 0.000 0.294 733 I C -0.886 175.202 176.117 -0.048 0.000 1.365 733 I CA -1.014 60.252 61.300 -0.057 0.000 1.029 733 I CB 1.698 39.617 38.000 -0.135 0.000 1.313 733 I HN -0.119 nan 8.210 nan 0.000 0.431 734 I N 7.272 127.782 120.570 -0.101 0.000 2.293 734 I HA 0.328 4.498 4.170 0.000 0.000 0.299 734 I C 0.946 177.020 176.117 -0.072 0.000 1.153 734 I CA -0.141 61.101 61.300 -0.097 0.000 1.302 734 I CB 0.495 38.371 38.000 -0.207 0.000 1.460 734 I HN 0.620 nan 8.210 nan 0.000 0.552 735 A N 5.361 128.161 122.820 -0.035 0.000 2.609 735 A HA -0.102 4.218 4.320 0.000 0.000 0.232 735 A C 1.802 179.372 177.584 -0.024 0.000 1.041 735 A CA 0.138 52.162 52.037 -0.022 0.000 0.753 735 A CB 0.249 19.248 19.000 -0.002 0.000 0.966 735 A HN 0.834 nan 8.150 nan 0.000 0.510 736 E N 1.576 121.765 120.200 -0.019 0.000 2.136 736 E HA -0.293 4.057 4.350 0.000 0.000 0.208 736 E C 1.376 177.970 176.600 -0.010 0.000 1.035 736 E CA 2.458 58.849 56.400 -0.015 0.000 0.838 736 E CB -0.172 29.524 29.700 -0.007 0.000 0.748 736 E HN 0.847 nan 8.360 nan 0.000 0.459 737 E N 0.127 120.325 120.200 -0.004 0.000 2.396 737 E HA -0.108 4.243 4.350 0.000 0.000 0.200 737 E C 0.579 177.180 176.600 0.000 0.000 1.023 737 E CA 0.941 57.341 56.400 0.001 0.000 0.857 737 E CB -0.275 29.427 29.700 0.004 0.000 0.775 737 E HN 0.360 nan 8.360 nan 0.000 0.525 738 N N 0.268 118.965 118.700 -0.005 0.000 2.538 738 N HA 0.292 5.032 4.740 0.000 0.000 0.291 738 N C -1.046 174.451 175.510 -0.021 0.000 1.323 738 N CA -0.115 52.933 53.050 -0.005 0.000 0.934 738 N CB 0.569 39.058 38.487 0.004 0.000 1.255 738 N HN -0.004 nan 8.380 nan 0.000 0.509 739 I N 0.944 121.503 120.570 -0.018 0.000 2.512 739 I HA 0.245 4.415 4.170 0.000 0.000 0.287 739 I C -0.625 175.486 176.117 -0.009 0.000 1.069 739 I CA -0.943 60.344 61.300 -0.021 0.000 1.056 739 I CB 2.203 40.190 38.000 -0.022 0.000 1.229 739 I HN -0.194 nan 8.210 nan 0.000 0.429 740 V N 4.704 124.614 119.914 -0.007 0.000 2.432 740 V HA 0.286 4.406 4.120 0.000 0.000 0.275 740 V C 0.544 176.636 176.094 -0.003 0.000 1.043 740 V CA -0.339 61.957 62.300 -0.007 0.000 0.925 740 V CB 1.333 33.149 31.823 -0.010 0.000 0.985 740 V HN 0.723 nan 8.190 nan 0.000 0.466 741 S N 4.568 120.268 115.700 0.001 0.000 2.545 741 S HA 0.342 4.812 4.470 0.000 0.000 0.275 741 S C 0.402 175.007 174.600 0.008 0.000 1.299 741 S CA -0.608 57.603 58.200 0.018 0.000 1.048 741 S CB 0.337 63.555 63.200 0.031 0.000 0.938 741 S HN 0.630 nan 8.310 nan 0.000 0.496 742 R N 1.970 122.488 120.500 0.031 0.000 2.458 742 R HA 0.076 4.416 4.340 0.000 0.000 0.303 742 R C 0.828 177.112 176.300 -0.027 0.000 1.013 742 R CA 0.141 56.226 56.100 -0.025 0.000 1.026 742 R CB 0.182 30.518 30.300 0.061 0.000 0.948 742 R HN 0.743 nan 8.270 nan 0.000 0.417 743 S N 0.994 116.507 115.700 -0.311 0.000 2.787 743 S HA 0.110 4.581 4.470 0.000 0.000 0.255 743 S C -0.014 174.238 174.600 -0.580 0.000 1.051 743 S CA -0.587 57.473 58.200 -0.234 0.000 1.124 743 S CB 0.657 63.812 63.200 -0.074 0.000 1.104 743 S HN 0.540 nan 8.310 nan 0.000 0.623 744 E N 1.110 120.655 120.200 -1.092 0.000 2.186 744 E HA 0.393 4.743 4.350 0.000 0.000 0.255 744 E C -1.723 174.327 176.600 -0.917 0.000 0.881 744 E CA -0.376 55.575 56.400 -0.748 0.000 0.752 744 E CB 1.055 30.493 29.700 -0.437 0.000 1.176 744 E HN 0.547 nan 8.360 nan 0.000 0.421 745 F N 2.387 122.345 119.950 0.014 0.000 2.627 745 F HA 0.247 4.774 4.527 0.000 0.000 0.344 745 F C -1.968 173.896 175.800 0.106 0.000 1.505 745 F CA -1.706 56.338 58.000 0.073 0.000 1.111 745 F CB 0.382 39.418 39.000 0.061 0.000 1.585 745 F HN 0.150 nan 8.300 nan 0.000 0.582 746 P HA 0.080 nan 4.420 nan 0.000 0.268 746 P C 0.385 177.902 177.300 0.361 0.000 1.208 746 P CA 0.090 63.325 63.100 0.224 0.000 0.777 746 P CB 1.379 33.170 31.700 0.151 0.000 0.875 747 E N -0.094 120.281 120.200 0.291 0.000 2.216 747 E HA 0.000 4.351 4.350 0.000 0.000 0.192 747 E C 0.589 177.434 176.600 0.408 0.000 0.988 747 E CA 0.674 57.250 56.400 0.293 0.000 0.834 747 E CB 0.116 29.915 29.700 0.165 0.000 0.772 747 E HN 0.591 nan 8.360 nan 0.000 0.479 748 S N -0.208 115.721 115.700 0.381 0.000 2.564 748 S HA 0.546 5.016 4.470 0.000 0.000 0.274 748 S C -1.090 173.769 174.600 0.431 0.000 1.124 748 S CA -1.109 57.328 58.200 0.395 0.000 0.869 748 S CB 1.733 65.059 63.200 0.211 0.000 1.105 748 S HN 0.346 nan 8.310 nan 0.000 0.472 749 W N 0.661 121.989 121.300 0.045 0.000 3.019 749 W HA 0.706 5.366 4.660 0.000 0.000 0.412 749 W C -0.607 175.946 176.519 0.056 0.000 1.087 749 W CA -1.186 56.163 57.345 0.007 0.000 1.170 749 W CB -0.341 29.051 29.460 -0.112 0.000 1.483 749 W HN 1.245 nan 8.180 nan 0.000 0.606 750 L N 1.022 122.324 121.223 0.132 0.000 3.898 750 L HA -0.202 4.138 4.340 0.000 0.000 0.407 750 L C -0.074 176.813 176.870 0.029 0.000 1.207 750 L CA 0.210 54.985 54.840 -0.109 0.000 0.931 750 L CB -1.231 40.405 42.059 -0.705 0.000 2.014 750 L HN 0.604 nan 8.230 nan 0.000 0.858 751 W N 3.051 124.328 121.300 -0.037 0.000 1.828 751 W HA 0.233 4.893 4.660 0.000 0.000 0.470 751 W C 0.177 176.686 176.519 -0.016 0.000 0.786 751 W CA -0.227 57.103 57.345 -0.026 0.000 1.816 751 W CB -0.011 29.453 29.460 0.007 0.000 1.798 751 W HN 0.353 nan 8.180 nan 0.000 0.252 752 N N 2.200 120.795 118.700 -0.174 0.000 2.312 752 N HA 0.409 5.149 4.740 0.000 0.000 0.296 752 N C -1.206 174.177 175.510 -0.212 0.000 1.193 752 N CA -0.632 52.338 53.050 -0.133 0.000 0.773 752 N CB 2.440 40.890 38.487 -0.061 0.000 1.435 752 N HN -0.155 nan 8.380 nan 0.000 0.484 753 V N 1.143 120.973 119.914 -0.139 0.000 2.448 753 V HA 0.396 4.517 4.120 0.000 0.000 0.295 753 V C -0.511 175.532 176.094 -0.086 0.000 1.025 753 V CA -0.553 61.669 62.300 -0.131 0.000 0.859 753 V CB 1.726 33.485 31.823 -0.107 0.000 0.988 753 V HN 0.503 nan 8.190 nan 0.000 0.431 754 E N 2.540 122.688 120.200 -0.087 0.000 2.241 754 E HA 0.403 4.753 4.350 0.000 0.000 0.263 754 E C -1.536 175.028 176.600 -0.060 0.000 0.882 754 E CA -0.682 55.679 56.400 -0.065 0.000 0.769 754 E CB 2.395 32.055 29.700 -0.067 0.000 1.185 754 E HN 0.591 nan 8.360 nan 0.000 0.415 755 D N 2.650 123.022 120.400 -0.047 0.000 2.249 755 D HA 0.222 4.862 4.640 0.000 0.000 0.246 755 D C 0.306 176.583 176.300 -0.039 0.000 1.114 755 D CA -0.356 53.619 54.000 -0.041 0.000 0.854 755 D CB 1.407 42.187 40.800 -0.033 0.000 1.132 755 D HN 0.285 nan 8.370 nan 0.000 0.461 756 L N 3.472 124.671 121.223 -0.040 0.000 2.415 756 L HA 0.055 4.395 4.340 0.000 0.000 0.269 756 L C 1.419 178.271 176.870 -0.030 0.000 1.244 756 L CA -0.112 54.706 54.840 -0.037 0.000 1.113 756 L CB -0.363 41.672 42.059 -0.039 0.000 1.352 756 L HN 0.236 nan 8.230 nan 0.000 0.433 757 K N -0.819 119.564 120.400 -0.027 0.000 2.400 757 K HA 0.096 4.416 4.320 0.000 0.000 0.194 757 K C 0.446 177.033 176.600 -0.021 0.000 1.033 757 K CA 0.046 56.320 56.287 -0.023 0.000 1.021 757 K CB 0.179 32.667 32.500 -0.020 0.000 0.808 757 K HN 0.163 nan 8.250 nan 0.000 0.505 758 E N 2.179 122.366 120.200 -0.023 0.000 2.354 758 E HA 0.189 4.539 4.350 0.000 0.000 0.269 758 E C -2.395 174.192 176.600 -0.021 0.000 1.036 758 E CA -2.480 53.907 56.400 -0.021 0.000 0.876 758 E CB 0.357 30.043 29.700 -0.023 0.000 1.009 758 E HN 0.002 nan 8.360 nan 0.000 0.416 759 P HA 0.033 nan 4.420 nan 0.000 0.262 759 P C -2.406 174.883 177.300 -0.019 0.000 1.182 759 P CA -0.620 62.469 63.100 -0.017 0.000 0.761 759 P CB -0.010 31.681 31.700 -0.015 0.000 0.795 760 P HA 0.322 nan 4.420 nan 0.000 0.276 760 P C -0.654 176.635 177.300 -0.019 0.000 1.261 760 P CA -0.239 62.849 63.100 -0.020 0.000 0.800 760 P CB 0.762 32.450 31.700 -0.019 0.000 1.066 761 K N 1.643 122.031 120.400 -0.020 0.000 2.604 761 K HA 0.220 4.540 4.320 0.000 0.000 0.247 761 K C -0.742 175.847 176.600 -0.018 0.000 0.956 761 K CA -0.535 55.740 56.287 -0.019 0.000 0.896 761 K CB 0.379 32.867 32.500 -0.020 0.000 1.131 761 K HN 0.485 nan 8.250 nan 0.000 0.440 762 N N 1.705 120.396 118.700 -0.016 0.000 2.666 762 N HA -0.308 4.433 4.740 0.000 0.000 0.274 762 N C 0.776 176.275 175.510 -0.017 0.000 1.043 762 N CA 1.315 54.355 53.050 -0.015 0.000 0.782 762 N CB -0.451 38.027 38.487 -0.014 0.000 0.912 762 N HN 1.076 nan 8.380 nan 0.000 0.556 763 G N -0.840 107.949 108.800 -0.017 0.000 2.490 763 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 763 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 763 G C -0.058 174.829 174.900 -0.022 0.000 1.151 763 G CA 0.092 45.180 45.100 -0.019 0.000 0.684 763 G HN 0.357 nan 8.290 nan 0.000 0.518 764 I N 2.403 122.959 120.570 -0.024 0.000 2.354 764 I HA 0.598 4.768 4.170 0.000 0.000 0.292 764 I C 0.340 176.439 176.117 -0.029 0.000 0.989 764 I CA -0.727 60.556 61.300 -0.028 0.000 1.188 764 I CB 1.176 39.157 38.000 -0.032 0.000 1.342 764 I HN 0.126 nan 8.210 nan 0.000 0.457 765 S N 4.237 119.918 115.700 -0.031 0.000 2.586 765 S HA 0.559 5.029 4.470 0.000 0.000 0.274 765 S C 0.190 174.767 174.600 -0.039 0.000 1.281 765 S CA -0.294 57.887 58.200 -0.032 0.000 1.035 765 S CB 1.125 64.306 63.200 -0.032 0.000 0.962 765 S HN 0.615 nan 8.310 nan 0.000 0.512 766 T N 2.956 117.487 114.554 -0.039 0.000 2.841 766 T HA 0.411 4.762 4.350 0.000 0.000 0.285 766 T C -0.575 174.097 174.700 -0.046 0.000 0.991 766 T CA -0.654 61.419 62.100 -0.046 0.000 0.966 766 T CB 1.234 70.075 68.868 -0.045 0.000 0.962 766 T HN 0.464 nan 8.240 nan 0.000 0.438 767 K N 3.296 123.665 120.400 -0.053 0.000 2.207 767 K HA 0.651 4.971 4.320 0.000 0.000 0.255 767 K C -1.124 175.442 176.600 -0.057 0.000 0.941 767 K CA -0.787 55.469 56.287 -0.051 0.000 0.825 767 K CB 0.861 33.331 32.500 -0.050 0.000 1.119 767 K HN 0.469 nan 8.250 nan 0.000 0.430 768 L N 5.471 126.664 121.223 -0.050 0.000 2.294 768 L HA 0.472 4.813 4.340 0.000 0.000 0.283 768 L C -0.408 176.434 176.870 -0.047 0.000 1.015 768 L CA -0.594 54.215 54.840 -0.052 0.000 0.831 768 L CB 1.441 43.472 42.059 -0.046 0.000 1.217 768 L HN 0.663 nan 8.230 nan 0.000 0.420 769 M N 4.257 123.827 119.600 -0.051 0.000 2.227 769 M HA 0.426 4.906 4.480 0.000 0.000 0.335 769 M C -1.142 175.129 176.300 -0.048 0.000 1.053 769 M CA -0.474 54.800 55.300 -0.043 0.000 0.973 769 M CB 1.379 33.953 32.600 -0.044 0.000 1.623 769 M HN 0.442 nan 8.290 nan 0.000 0.434 770 N N 7.061 125.728 118.700 -0.055 0.000 2.426 770 N HA 0.455 5.196 4.740 0.000 0.000 0.257 770 N C -0.860 174.589 175.510 -0.101 0.000 1.002 770 N CA -0.220 52.771 53.050 -0.098 0.000 0.942 770 N CB 0.929 39.337 38.487 -0.132 0.000 1.112 770 N HN 0.724 nan 8.380 nan 0.000 0.499 771 I N -2.058 118.457 120.570 -0.092 0.000 2.750 771 I HA 0.602 4.772 4.170 0.000 0.000 0.308 771 I C -0.899 175.150 176.117 -0.114 0.000 1.016 771 I CA -0.985 60.316 61.300 0.001 0.000 1.098 771 I CB 1.253 39.335 38.000 0.137 0.000 1.279 771 I HN 0.033 nan 8.210 nan 0.000 0.454 772 F N 4.493 124.482 119.950 0.065 0.000 2.334 772 F HA 0.479 5.007 4.527 0.000 0.000 0.367 772 F C 0.380 176.111 175.800 -0.114 0.000 1.115 772 F CA -0.423 57.569 58.000 -0.014 0.000 1.116 772 F CB 1.088 40.057 39.000 -0.051 0.000 1.230 772 F HN 0.313 nan 8.300 nan 0.000 0.484 773 L N 4.371 125.629 121.223 0.057 0.000 2.483 773 L HA 0.083 4.423 4.340 0.000 0.000 0.277 773 L C 0.416 177.100 176.870 -0.311 0.000 1.248 773 L CA -0.093 54.676 54.840 -0.119 0.000 0.825 773 L CB 0.360 42.448 42.059 0.049 0.000 1.096 773 L HN 0.463 nan 8.230 nan 0.000 0.512 774 K N 0.912 121.017 120.400 -0.491 0.000 2.185 774 K HA 0.207 4.527 4.320 0.000 0.000 0.240 774 K C 0.077 176.612 176.600 -0.108 0.000 0.983 774 K CA -0.760 55.276 56.287 -0.419 0.000 0.873 774 K CB 1.026 33.111 32.500 -0.692 0.000 1.118 774 K HN 0.413 nan 8.250 nan 0.000 0.441 775 D N 0.552 120.838 120.400 -0.189 0.000 2.378 775 D HA -0.056 4.584 4.640 0.000 0.000 0.222 775 D C -0.066 176.280 176.300 0.076 0.000 0.980 775 D CA 0.618 54.536 54.000 -0.138 0.000 0.907 775 D CB 0.058 40.647 40.800 -0.351 0.000 0.899 775 D HN 0.256 nan 8.370 nan 0.000 0.527 776 S N 0.545 116.383 115.700 0.229 0.000 2.563 776 S HA 0.025 4.495 4.470 0.000 0.000 0.294 776 S C 0.859 175.530 174.600 0.118 0.000 1.279 776 S CA 0.010 58.405 58.200 0.325 0.000 1.069 776 S CB 0.597 63.968 63.200 0.284 0.000 0.828 776 S HN 0.147 nan 8.310 nan 0.000 0.497 777 I N 3.667 124.239 120.570 0.005 0.000 2.317 777 I HA 0.213 4.384 4.170 0.000 0.000 0.286 777 I C 0.700 176.676 176.117 -0.234 0.000 1.119 777 I CA -0.072 61.127 61.300 -0.169 0.000 1.228 777 I CB 0.191 37.976 38.000 -0.359 0.000 1.476 777 I HN 0.557 nan 8.210 nan 0.000 0.514 778 T N 2.278 116.654 114.554 -0.298 0.000 2.544 778 T HA 0.457 4.808 4.350 0.000 0.000 0.244 778 T C -0.545 173.899 174.700 -0.426 0.000 0.829 778 T CA -0.121 61.739 62.100 -0.399 0.000 1.210 778 T CB 2.050 70.586 68.868 -0.553 0.000 1.487 778 T HN 0.257 nan 8.240 nan 0.000 0.488 779 T N 1.162 115.419 114.554 -0.495 0.000 2.881 779 T HA 0.573 4.923 4.350 0.000 0.000 0.290 779 T C -1.684 172.755 174.700 -0.435 0.000 1.000 779 T CA -0.340 61.524 62.100 -0.393 0.000 0.978 779 T CB 0.631 69.369 68.868 -0.216 0.000 0.997 779 T HN 0.450 nan 8.240 nan 0.000 0.443 780 W N 1.980 123.268 121.300 -0.019 0.000 2.417 780 W HA 0.521 5.181 4.660 0.001 0.000 0.317 780 W C 0.567 177.028 176.519 -0.097 0.000 1.121 780 W CA -0.817 56.523 57.345 -0.008 0.000 1.208 780 W CB 0.665 30.159 29.460 0.056 0.000 1.253 780 W HN 0.580 nan 8.180 nan 0.000 0.533 781 E N 3.412 123.712 120.200 0.166 0.000 2.115 781 E HA 0.380 4.730 4.350 0.000 0.000 0.282 781 E C -1.013 175.617 176.600 0.050 0.000 0.987 781 E CA -0.463 55.972 56.400 0.059 0.000 0.797 781 E CB 0.464 30.192 29.700 0.047 0.000 1.086 781 E HN 0.412 nan 8.360 nan 0.000 0.397 782 I N 5.673 126.255 120.570 0.020 0.000 2.315 782 I HA 0.252 4.422 4.170 0.000 0.000 0.291 782 I C -0.589 175.554 176.117 0.044 0.000 1.006 782 I CA -0.684 60.623 61.300 0.012 0.000 1.265 782 I CB 1.160 39.202 38.000 0.070 0.000 1.387 782 I HN 0.527 nan 8.210 nan 0.000 0.475 783 L N 7.342 128.564 121.223 -0.001 0.000 2.381 783 L HA 0.912 5.252 4.340 0.000 0.000 0.274 783 L C -0.693 176.152 176.870 -0.041 0.000 0.988 783 L CA -0.055 54.785 54.840 -0.000 0.000 0.824 783 L CB 1.483 43.547 42.059 0.009 0.000 1.263 783 L HN 0.658 nan 8.230 nan 0.000 0.410 784 A N 4.410 127.206 122.820 -0.040 0.000 2.356 784 A HA 0.919 5.239 4.320 0.000 0.000 0.323 784 A C -1.399 176.147 177.584 -0.063 0.000 1.119 784 A CA -0.602 51.392 52.037 -0.071 0.000 0.790 784 A CB 1.948 20.906 19.000 -0.070 0.000 1.273 784 A HN 0.575 nan 8.150 nan 0.000 0.452 785 V N 1.407 121.271 119.914 -0.083 0.000 2.686 785 V HA 0.627 4.747 4.120 0.000 0.000 0.306 785 V C -0.257 175.792 176.094 -0.075 0.000 1.065 785 V CA -0.381 61.878 62.300 -0.069 0.000 0.894 785 V CB 2.126 33.907 31.823 -0.070 0.000 1.004 785 V HN 1.155 nan 8.190 nan 0.000 0.424 786 S N 4.312 119.977 115.700 -0.058 0.000 2.502 786 S HA 0.873 5.343 4.470 0.000 0.000 0.304 786 S C -0.824 173.750 174.600 -0.045 0.000 1.097 786 S CA -0.726 57.441 58.200 -0.055 0.000 1.045 786 S CB 1.908 65.078 63.200 -0.050 0.000 1.019 786 S HN 0.661 nan 8.310 nan 0.000 0.481 787 M N 3.430 123.004 119.600 -0.045 0.000 2.085 787 M HA 0.565 5.046 4.480 0.000 0.000 0.309 787 M C -0.770 175.512 176.300 -0.032 0.000 0.947 787 M CA -0.296 54.982 55.300 -0.036 0.000 0.918 787 M CB 1.500 34.077 32.600 -0.038 0.000 1.504 787 M HN 0.828 nan 8.290 nan 0.000 0.420 788 S N 2.691 118.375 115.700 -0.026 0.000 2.561 788 S HA 0.352 4.822 4.470 0.000 0.000 0.303 788 S C 0.451 175.040 174.600 -0.019 0.000 1.110 788 S CA -0.560 57.626 58.200 -0.023 0.000 1.034 788 S CB 1.189 64.374 63.200 -0.024 0.000 1.010 788 S HN 0.838 nan 8.310 nan 0.000 0.482 789 D N 3.478 123.868 120.400 -0.017 0.000 2.182 789 D HA -0.103 4.537 4.640 0.000 0.000 0.201 789 D C 1.287 177.579 176.300 -0.013 0.000 0.986 789 D CA 1.700 55.692 54.000 -0.014 0.000 0.847 789 D CB 0.249 41.041 40.800 -0.013 0.000 0.942 789 D HN 0.625 nan 8.370 nan 0.000 0.467 790 K N -0.832 119.559 120.400 -0.014 0.000 2.334 790 K HA 0.215 4.535 4.320 0.000 0.000 0.195 790 K C 1.605 178.197 176.600 -0.013 0.000 1.045 790 K CA 0.381 56.660 56.287 -0.013 0.000 1.004 790 K CB 0.558 33.051 32.500 -0.013 0.000 0.837 790 K HN -0.080 nan 8.250 nan 0.000 0.510 791 K N -0.436 119.955 120.400 -0.015 0.000 2.502 791 K HA 0.247 4.567 4.320 0.000 0.000 0.211 791 K C 0.546 177.137 176.600 -0.015 0.000 1.259 791 K CA 0.708 56.986 56.287 -0.015 0.000 0.983 791 K CB 1.614 34.104 32.500 -0.017 0.000 1.054 791 K HN 0.272 nan 8.250 nan 0.000 0.572 792 G N 1.948 110.739 108.800 -0.016 0.000 2.482 792 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 792 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 792 G C -0.825 174.064 174.900 -0.019 0.000 1.271 792 G CA -0.376 44.714 45.100 -0.016 0.000 0.944 792 G HN 0.137 nan 8.290 nan 0.000 0.568 793 I N 0.476 121.036 120.570 -0.017 0.000 2.365 793 I HA 0.592 4.762 4.170 0.000 0.000 0.291 793 I C 0.184 176.290 176.117 -0.019 0.000 1.004 793 I CA -0.558 60.730 61.300 -0.019 0.000 1.311 793 I CB 0.762 38.752 38.000 -0.016 0.000 1.401 793 I HN 0.921 nan 8.210 nan 0.000 0.491 794 C N 7.316 126.602 119.300 -0.024 0.000 2.686 794 C HA 0.685 5.145 4.460 0.000 0.000 0.318 794 C C -0.990 173.985 174.990 -0.025 0.000 1.160 794 C CA -0.335 58.670 59.018 -0.023 0.000 1.396 794 C CB 1.157 28.882 27.740 -0.024 0.000 1.924 794 C HN 0.556 nan 8.230 nan 0.000 0.471 795 V N 5.708 125.610 119.914 -0.019 0.000 2.409 795 V HA 0.698 4.818 4.120 0.000 0.000 0.291 795 V C 0.761 176.848 176.094 -0.013 0.000 1.020 795 V CA -0.165 62.124 62.300 -0.018 0.000 0.848 795 V CB 1.261 33.077 31.823 -0.011 0.000 0.990 795 V HN 1.188 nan 8.190 nan 0.000 0.430 796 A N 3.477 126.288 122.820 -0.015 0.000 2.386 796 A HA 0.471 4.791 4.320 0.000 0.000 0.248 796 A C 0.023 177.612 177.584 0.008 0.000 1.082 796 A CA -0.369 51.663 52.037 -0.008 0.000 0.789 796 A CB 0.089 19.081 19.000 -0.013 0.000 1.025 796 A HN 0.821 nan 8.150 nan 0.000 0.490 797 D N 1.898 122.306 120.400 0.014 0.000 2.443 797 D HA 0.328 4.968 4.640 0.000 0.000 0.239 797 D C -1.767 174.565 176.300 0.054 0.000 1.136 797 D CA -0.044 53.974 54.000 0.029 0.000 0.879 797 D CB 0.242 41.059 40.800 0.030 0.000 1.195 797 D HN 0.379 nan 8.370 nan 0.000 0.443 798 P HA 0.235 nan 4.420 nan 0.000 0.276 798 P C -1.016 176.375 177.300 0.152 0.000 1.244 798 P CA -0.529 62.619 63.100 0.080 0.000 0.801 798 P CB 0.504 32.231 31.700 0.044 0.000 1.006 799 F N 0.254 120.202 119.950 -0.004 0.000 2.518 799 F HA 0.412 4.940 4.527 0.000 0.000 0.323 799 F C -0.347 175.467 175.800 0.024 0.000 1.129 799 F CA -0.952 57.050 58.000 0.002 0.000 0.920 799 F CB 1.766 40.760 39.000 -0.010 0.000 1.160 799 F HN 0.231 nan 8.300 nan 0.000 0.440 800 E N 4.052 123.873 120.200 -0.631 0.000 2.249 800 E HA 0.567 4.917 4.350 0.000 0.000 0.280 800 E C -1.315 174.825 176.600 -0.765 0.000 1.016 800 E CA -0.742 55.343 56.400 -0.525 0.000 0.830 800 E CB 2.022 31.577 29.700 -0.241 0.000 1.081 800 E HN 0.488 nan 8.360 nan 0.000 0.395 801 V N 3.243 122.940 119.914 -0.363 0.000 2.443 801 V HA 0.224 4.344 4.120 0.000 0.000 0.293 801 V C -0.296 175.798 176.094 -0.000 0.000 1.021 801 V CA -0.719 61.487 62.300 -0.156 0.000 0.848 801 V CB 1.965 33.801 31.823 0.022 0.000 0.998 801 V HN 0.695 nan 8.190 nan 0.000 0.424 802 T N 4.912 119.439 114.554 -0.044 0.000 2.771 802 T HA 0.524 4.874 4.350 0.000 0.000 0.291 802 T C -0.114 174.582 174.700 -0.006 0.000 0.954 802 T CA -0.207 61.859 62.100 -0.058 0.000 1.045 802 T CB 1.308 70.121 68.868 -0.092 0.000 0.917 802 T HN 0.371 nan 8.240 nan 0.000 0.484 803 V N 4.674 124.578 119.914 -0.016 0.000 2.483 803 V HA 0.750 4.870 4.120 0.000 0.000 0.295 803 V C -0.154 175.870 176.094 -0.117 0.000 1.035 803 V CA -0.848 61.452 62.300 -0.001 0.000 0.896 803 V CB 1.474 33.356 31.823 0.099 0.000 0.986 803 V HN 0.898 nan 8.190 nan 0.000 0.447 804 M N 3.865 123.394 119.600 -0.119 0.000 2.325 804 M HA 0.454 4.934 4.480 0.000 0.000 0.285 804 M C -1.191 175.021 176.300 -0.146 0.000 1.119 804 M CA 0.038 55.216 55.300 -0.204 0.000 0.959 804 M CB 2.193 34.689 32.600 -0.173 0.000 1.737 804 M HN 0.715 nan 8.290 nan 0.000 0.486 805 Q N 1.352 121.020 119.800 -0.221 0.000 2.240 805 Q HA 0.358 4.699 4.340 0.000 0.000 0.260 805 Q C -0.553 175.522 176.000 0.125 0.000 1.018 805 Q CA -0.803 54.979 55.803 -0.035 0.000 0.898 805 Q CB 1.505 30.240 28.738 -0.004 0.000 1.301 805 Q HN 0.732 nan 8.270 nan 0.000 0.469 806 D N -0.623 119.918 120.400 0.235 0.000 2.354 806 D HA 0.109 4.749 4.640 0.000 0.000 0.209 806 D C -1.013 175.580 176.300 0.489 0.000 1.015 806 D CA 0.503 54.701 54.000 0.330 0.000 0.867 806 D CB 0.445 41.374 40.800 0.215 0.000 0.933 806 D HN 0.243 nan 8.370 nan 0.000 0.520 807 F N 1.267 121.428 119.950 0.353 0.000 2.605 807 F HA 0.432 4.959 4.527 0.000 0.000 0.320 807 F C -2.072 173.989 175.800 0.435 0.000 1.159 807 F CA -1.243 56.944 58.000 0.311 0.000 0.999 807 F CB 0.630 39.698 39.000 0.113 0.000 1.258 807 F HN -0.164 nan 8.300 nan 0.000 0.464 808 F N 4.873 124.371 119.950 -0.753 0.000 2.665 808 F HA 0.650 5.177 4.527 0.000 0.000 0.308 808 F C -1.775 173.765 175.800 -0.433 0.000 1.112 808 F CA -1.510 56.129 58.000 -0.600 0.000 0.972 808 F CB 0.973 39.864 39.000 -0.180 0.000 1.295 808 F HN 0.311 nan 8.300 nan 0.000 0.440 809 I N 2.783 123.173 120.570 -0.299 0.000 2.436 809 I HA 0.112 4.283 4.170 0.000 0.000 0.289 809 I C -0.363 175.754 176.117 -0.001 0.000 1.083 809 I CA 0.253 61.454 61.300 -0.164 0.000 1.372 809 I CB 0.311 38.259 38.000 -0.087 0.000 1.408 809 I HN 0.526 nan 8.210 nan 0.000 0.516 810 D N 7.357 127.757 120.400 -0.001 0.000 2.317 810 D HA 0.246 4.887 4.640 0.000 0.000 0.234 810 D C -1.024 175.275 176.300 -0.003 0.000 1.112 810 D CA -0.433 53.616 54.000 0.080 0.000 0.840 810 D CB 1.365 42.310 40.800 0.242 0.000 1.078 810 D HN 0.171 nan 8.370 nan 0.000 0.486 811 L N 5.598 126.795 121.223 -0.044 0.000 2.297 811 L HA 0.334 4.674 4.340 0.000 0.000 0.277 811 L C -0.367 176.459 176.870 -0.073 0.000 1.040 811 L CA -0.584 54.219 54.840 -0.062 0.000 0.867 811 L CB 0.387 42.395 42.059 -0.085 0.000 1.244 811 L HN 0.205 nan 8.230 nan 0.000 0.433 812 R N 4.943 125.420 120.500 -0.038 0.000 2.248 812 R HA 0.465 4.806 4.340 0.000 0.000 0.328 812 R C -1.029 175.258 176.300 -0.022 0.000 1.067 812 R CA -0.579 55.505 56.100 -0.027 0.000 0.924 812 R CB 0.640 30.935 30.300 -0.008 0.000 1.013 812 R HN 0.352 nan 8.270 nan 0.000 0.454 813 L N 4.361 125.572 121.223 -0.020 0.000 2.362 813 L HA 0.517 4.857 4.340 0.000 0.000 0.271 813 L C -1.938 174.949 176.870 0.028 0.000 1.002 813 L CA -1.829 53.010 54.840 -0.002 0.000 0.818 813 L CB 1.478 43.530 42.059 -0.012 0.000 1.298 813 L HN 0.460 nan 8.230 nan 0.000 0.420 814 P HA 0.160 nan 4.420 nan 0.000 0.274 814 P C 0.010 177.375 177.300 0.108 0.000 1.246 814 P CA -0.364 62.779 63.100 0.072 0.000 0.795 814 P CB 0.523 32.257 31.700 0.056 0.000 1.006 815 Y N 1.269 121.576 120.300 0.011 0.000 2.070 815 Y HA -0.108 4.442 4.550 0.000 0.000 0.279 815 Y C 0.846 176.759 175.900 0.020 0.000 1.134 815 Y CA 1.770 59.878 58.100 0.014 0.000 1.113 815 Y CB -0.516 37.951 38.460 0.011 0.000 0.981 815 Y HN 0.381 nan 8.280 nan 0.000 0.487 816 S N 0.807 116.398 115.700 -0.183 0.000 2.501 816 S HA 0.653 5.123 4.470 0.000 0.000 0.301 816 S C -0.943 173.606 174.600 -0.086 0.000 1.096 816 S CA -0.260 57.782 58.200 -0.264 0.000 1.063 816 S CB 1.946 65.015 63.200 -0.219 0.000 1.042 816 S HN 0.557 nan 8.310 nan 0.000 0.494 817 V N 0.064 119.930 119.914 -0.080 0.000 2.531 817 V HA 0.728 4.848 4.120 0.000 0.000 0.301 817 V C -0.028 176.041 176.094 -0.042 0.000 1.034 817 V CA -1.142 61.141 62.300 -0.030 0.000 0.865 817 V CB 0.820 32.650 31.823 0.011 0.000 0.995 817 V HN 1.006 nan 8.190 nan 0.000 0.424 818 V N 2.256 122.154 119.914 -0.027 0.000 2.529 818 V HA 0.397 4.517 4.120 0.000 0.000 0.292 818 V C 0.869 176.943 176.094 -0.034 0.000 1.028 818 V CA -0.404 61.878 62.300 -0.029 0.000 1.074 818 V CB 0.042 31.855 31.823 -0.016 0.000 0.958 818 V HN 1.255 nan 8.190 nan 0.000 0.481 819 R N 4.096 124.566 120.500 -0.050 0.000 2.697 819 R HA -0.003 4.338 4.340 0.000 0.000 0.265 819 R C 0.705 176.976 176.300 -0.048 0.000 1.009 819 R CA 1.249 57.310 56.100 -0.065 0.000 1.099 819 R CB -0.574 29.681 30.300 -0.075 0.000 0.965 819 R HN 0.992 nan 8.270 nan 0.000 0.428 820 N N -0.671 117.995 118.700 -0.055 0.000 2.753 820 N HA -0.265 4.475 4.740 0.000 0.000 0.251 820 N C -1.056 174.446 175.510 -0.013 0.000 1.097 820 N CA 1.060 54.089 53.050 -0.035 0.000 0.786 820 N CB -0.655 37.813 38.487 -0.033 0.000 1.137 820 N HN 0.806 nan 8.380 nan 0.000 0.566 821 E N 1.602 121.798 120.200 -0.005 0.000 2.197 821 E HA 0.153 4.504 4.350 0.000 0.000 0.281 821 E C -0.204 176.411 176.600 0.026 0.000 0.995 821 E CA -0.589 55.816 56.400 0.009 0.000 0.808 821 E CB 0.878 30.582 29.700 0.008 0.000 1.093 821 E HN 0.153 nan 8.360 nan 0.000 0.394 822 Q N 3.527 123.342 119.800 0.026 0.000 2.276 822 Q HA 0.152 4.492 4.340 0.000 0.000 0.267 822 Q C -1.075 174.950 176.000 0.041 0.000 1.135 822 Q CA -0.226 55.599 55.803 0.036 0.000 0.910 822 Q CB 0.325 29.079 28.738 0.028 0.000 1.271 822 Q HN 0.343 nan 8.270 nan 0.000 0.417 823 V N 1.895 121.843 119.914 0.058 0.000 2.540 823 V HA 0.527 4.648 4.120 0.000 0.000 0.302 823 V C -0.507 175.623 176.094 0.061 0.000 1.035 823 V CA -0.960 61.374 62.300 0.057 0.000 0.873 823 V CB 1.754 33.617 31.823 0.067 0.000 0.992 823 V HN 0.774 nan 8.190 nan 0.000 0.428 824 E N 5.853 126.081 120.200 0.047 0.000 2.073 824 E HA 0.432 4.783 4.350 0.000 0.000 0.269 824 E C -0.749 175.874 176.600 0.038 0.000 0.917 824 E CA -0.575 55.854 56.400 0.048 0.000 0.757 824 E CB 1.487 31.207 29.700 0.033 0.000 1.111 824 E HN 0.912 nan 8.360 nan 0.000 0.410 825 I N 1.717 122.316 120.570 0.049 0.000 2.488 825 I HA 0.529 4.699 4.170 0.000 0.000 0.299 825 I C 0.184 176.327 176.117 0.044 0.000 0.984 825 I CA -1.007 60.314 61.300 0.034 0.000 1.250 825 I CB 1.198 39.208 38.000 0.015 0.000 1.389 825 I HN 0.185 nan 8.210 nan 0.000 0.488 826 R N 4.070 124.578 120.500 0.014 0.000 2.606 826 R HA 0.840 5.180 4.340 0.000 0.000 0.249 826 R C -0.790 175.515 176.300 0.009 0.000 1.127 826 R CA -1.123 54.972 56.100 -0.009 0.000 1.133 826 R CB 1.288 31.565 30.300 -0.039 0.000 1.243 826 R HN 0.880 nan 8.270 nan 0.000 0.558 827 A N 0.733 123.537 122.820 -0.027 0.000 2.684 827 A HA 0.362 4.682 4.320 0.000 0.000 0.289 827 A C -0.584 176.938 177.584 -0.102 0.000 1.139 827 A CA -0.745 51.278 52.037 -0.023 0.000 0.793 827 A CB 0.649 19.695 19.000 0.076 0.000 1.334 827 A HN 0.318 nan 8.150 nan 0.000 0.408 828 V N 1.357 121.188 119.914 -0.137 0.000 2.715 828 V HA 0.385 4.505 4.120 0.000 0.000 0.299 828 V C -0.100 175.789 176.094 -0.341 0.000 1.054 828 V CA -0.109 62.018 62.300 -0.290 0.000 1.077 828 V CB 0.805 32.419 31.823 -0.348 0.000 0.972 828 V HN 0.636 nan 8.190 nan 0.000 0.484 829 L N 4.944 125.900 121.223 -0.446 0.000 2.377 829 L HA 0.492 4.832 4.340 0.000 0.000 0.270 829 L C -0.625 175.951 176.870 -0.490 0.000 0.991 829 L CA 0.063 54.694 54.840 -0.349 0.000 0.851 829 L CB 0.984 42.985 42.059 -0.096 0.000 1.218 829 L HN 0.516 nan 8.230 nan 0.000 0.420 830 Y N 1.630 121.582 120.300 -0.580 0.000 2.354 830 Y HA 0.455 5.005 4.550 0.000 0.000 0.322 830 Y C 0.623 176.296 175.900 -0.379 0.000 1.253 830 Y CA -0.332 57.379 58.100 -0.648 0.000 1.272 830 Y CB 1.204 39.051 38.460 -1.020 0.000 1.255 830 Y HN 0.532 nan 8.280 nan 0.000 0.500 831 N N 0.918 119.446 118.700 -0.288 0.000 2.621 831 N HA 0.233 4.973 4.740 0.000 0.000 0.271 831 N C -1.705 173.671 175.510 -0.224 0.000 1.181 831 N CA -0.364 52.627 53.050 -0.097 0.000 0.805 831 N CB 0.222 38.677 38.487 -0.052 0.000 1.351 831 N HN 0.564 nan 8.380 nan 0.000 0.539 832 Y N 1.127 121.558 120.300 0.218 0.000 2.708 832 Y HA 0.378 4.928 4.550 0.000 0.000 0.287 832 Y C 0.810 176.779 175.900 0.116 0.000 1.145 832 Y CA -0.802 57.395 58.100 0.163 0.000 1.249 832 Y CB 0.236 38.805 38.460 0.181 0.000 1.152 832 Y HN 0.217 nan 8.280 nan 0.000 0.532 833 R N 1.342 121.951 120.500 0.183 0.000 2.698 833 R HA -0.080 4.260 4.340 0.000 0.000 0.266 833 R C 1.453 177.813 176.300 0.100 0.000 1.026 833 R CA 0.253 56.418 56.100 0.110 0.000 1.102 833 R CB 0.660 30.983 30.300 0.038 0.000 0.978 833 R HN 0.409 nan 8.270 nan 0.000 0.436 834 Q N 2.812 122.660 119.800 0.079 0.000 1.914 834 Q HA -0.265 4.075 4.340 0.000 0.000 0.222 834 Q C 0.233 176.272 176.000 0.064 0.000 1.031 834 Q CA 2.717 58.562 55.803 0.069 0.000 0.886 834 Q CB -0.071 28.698 28.738 0.051 0.000 0.982 834 Q HN 0.799 nan 8.270 nan 0.000 0.417 835 N N -0.462 118.267 118.700 0.048 0.000 2.604 835 N HA 0.133 4.873 4.740 0.000 0.000 0.284 835 N C -1.514 174.016 175.510 0.033 0.000 1.716 835 N CA -0.263 52.812 53.050 0.041 0.000 0.859 835 N CB 0.233 38.742 38.487 0.037 0.000 1.403 835 N HN 0.459 nan 8.380 nan 0.000 0.501 836 Q N 0.581 120.400 119.800 0.031 0.000 2.340 836 Q HA 0.240 4.580 4.340 0.000 0.000 0.276 836 Q C -1.487 174.525 176.000 0.021 0.000 1.048 836 Q CA -0.468 55.352 55.803 0.030 0.000 0.832 836 Q CB 2.402 31.164 28.738 0.040 0.000 1.373 836 Q HN 0.380 nan 8.270 nan 0.000 0.409 837 E N 3.764 123.978 120.200 0.024 0.000 2.277 837 E HA 0.510 4.860 4.350 0.000 0.000 0.274 837 E C -0.609 176.004 176.600 0.022 0.000 1.022 837 E CA -0.678 55.729 56.400 0.011 0.000 0.853 837 E CB 1.432 31.137 29.700 0.008 0.000 1.086 837 E HN 0.447 nan 8.360 nan 0.000 0.397 838 L N 1.588 122.802 121.223 -0.015 0.000 2.334 838 L HA 0.406 4.746 4.340 0.000 0.000 0.273 838 L C -0.083 176.776 176.870 -0.017 0.000 1.013 838 L CA -1.043 53.781 54.840 -0.028 0.000 0.816 838 L CB 1.627 43.586 42.059 -0.167 0.000 1.278 838 L HN 0.492 nan 8.230 nan 0.000 0.431 839 K N 2.419 122.844 120.400 0.042 0.000 2.354 839 K HA 0.468 4.788 4.320 0.000 0.000 0.257 839 K C -1.138 175.497 176.600 0.057 0.000 1.062 839 K CA -0.365 55.986 56.287 0.108 0.000 0.971 839 K CB 1.548 34.189 32.500 0.234 0.000 1.305 839 K HN 0.237 nan 8.250 nan 0.000 0.449 840 V N 2.451 122.339 119.914 -0.043 0.000 2.547 840 V HA 0.398 4.518 4.120 0.000 0.000 0.299 840 V C 0.222 176.271 176.094 -0.075 0.000 1.040 840 V CA -0.957 61.256 62.300 -0.145 0.000 0.913 840 V CB 1.657 33.390 31.823 -0.149 0.000 0.992 840 V HN 0.650 nan 8.190 nan 0.000 0.449 841 R N 3.118 123.526 120.500 -0.154 0.000 2.790 841 R HA 0.427 4.767 4.340 0.000 0.000 0.274 841 R C -0.690 175.592 176.300 -0.030 0.000 1.334 841 R CA -0.248 55.813 56.100 -0.065 0.000 1.543 841 R CB 1.161 31.404 30.300 -0.094 0.000 1.154 841 R HN 0.624 nan 8.270 nan 0.000 0.601 842 V N 2.345 122.264 119.914 0.009 0.000 2.999 842 V HA 0.067 4.187 4.120 0.000 0.000 0.307 842 V C -0.217 175.911 176.094 0.056 0.000 1.084 842 V CA 0.663 62.990 62.300 0.045 0.000 1.155 842 V CB 1.158 33.013 31.823 0.053 0.000 0.975 842 V HN 0.792 nan 8.190 nan 0.000 0.490 843 E N 4.772 125.009 120.200 0.063 0.000 2.313 843 E HA 0.273 4.623 4.350 0.000 0.000 0.280 843 E C -1.568 174.982 176.600 -0.083 0.000 0.898 843 E CA -0.873 55.546 56.400 0.032 0.000 0.803 843 E CB 1.623 31.331 29.700 0.012 0.000 1.286 843 E HN 0.704 nan 8.360 nan 0.000 0.401 844 L N 4.781 125.825 121.223 -0.299 0.000 2.453 844 L HA 0.278 4.618 4.340 0.000 0.000 0.272 844 L C -1.071 175.664 176.870 -0.224 0.000 1.182 844 L CA 0.024 54.512 54.840 -0.587 0.000 0.858 844 L CB 0.677 41.957 42.059 -1.298 0.000 1.120 844 L HN 0.607 nan 8.230 nan 0.000 0.474 845 L N 4.098 125.212 121.223 -0.180 0.000 2.387 845 L HA 0.415 4.755 4.340 0.000 0.000 0.266 845 L C 0.033 176.889 176.870 -0.023 0.000 1.059 845 L CA -0.251 54.555 54.840 -0.057 0.000 0.801 845 L CB 1.047 43.080 42.059 -0.043 0.000 1.223 845 L HN 0.818 nan 8.230 nan 0.000 0.456 846 H N 2.342 121.388 119.070 -0.041 0.000 2.703 846 H HA 0.359 4.916 4.556 0.000 0.000 0.377 846 H C -0.624 174.704 175.328 -0.000 0.000 1.392 846 H CA 0.534 56.575 56.048 -0.012 0.000 1.458 846 H CB 0.457 30.224 29.762 0.008 0.000 1.529 846 H HN 0.589 nan 8.280 nan 0.000 0.619 847 N N 1.219 119.593 118.700 -0.544 0.000 2.777 847 N HA 0.053 4.793 4.740 0.000 0.000 0.260 847 N C -2.355 172.998 175.510 -0.262 0.000 1.113 847 N CA -0.980 51.946 53.050 -0.206 0.000 0.996 847 N CB 1.852 40.348 38.487 0.014 0.000 1.584 847 N HN 0.383 nan 8.380 nan 0.000 0.573 848 P HA -0.106 nan 4.420 nan 0.000 0.216 848 P C 0.689 177.965 177.300 -0.039 0.000 1.153 848 P CA 1.108 64.205 63.100 -0.004 0.000 0.858 848 P CB 0.282 32.010 31.700 0.047 0.000 0.789 849 A N -2.093 120.696 122.820 -0.053 0.000 2.359 849 A HA 0.282 4.602 4.320 0.000 0.000 0.240 849 A C 0.311 177.695 177.584 -0.333 0.000 1.306 849 A CA -0.118 51.821 52.037 -0.164 0.000 0.898 849 A CB -1.132 17.752 19.000 -0.192 0.000 0.956 849 A HN 0.096 nan 8.150 nan 0.000 0.497 850 F N -2.743 117.127 119.950 -0.133 0.000 2.603 850 F HA 0.509 5.036 4.527 0.000 0.000 0.317 850 F C -0.144 175.582 175.800 -0.123 0.000 1.066 850 F CA -0.829 57.096 58.000 -0.125 0.000 0.941 850 F CB 1.876 40.790 39.000 -0.144 0.000 1.291 850 F HN -0.076 nan 8.300 nan 0.000 0.472 851 C N 2.472 121.886 119.300 0.189 0.000 2.322 851 C HA 0.866 5.326 4.460 0.000 0.000 0.324 851 C C -0.842 174.214 174.990 0.109 0.000 1.249 851 C CA -0.087 58.992 59.018 0.102 0.000 1.453 851 C CB -0.732 27.045 27.740 0.061 0.000 2.145 851 C HN 0.814 nan 8.230 nan 0.000 0.466 852 S N 3.984 119.728 115.700 0.073 0.000 2.752 852 S HA 0.438 4.908 4.470 0.000 0.000 0.284 852 S C 0.083 174.686 174.600 0.004 0.000 1.189 852 S CA -0.754 57.479 58.200 0.056 0.000 0.835 852 S CB 0.890 64.130 63.200 0.068 0.000 1.192 852 S HN 0.644 nan 8.310 nan 0.000 0.506 853 L N 0.746 121.897 121.223 -0.120 0.000 2.749 853 L HA 0.178 4.519 4.340 0.000 0.000 0.245 853 L C 0.646 177.423 176.870 -0.154 0.000 1.156 853 L CA 0.336 55.003 54.840 -0.289 0.000 0.890 853 L CB -0.837 40.766 42.059 -0.761 0.000 1.036 853 L HN 0.684 nan 8.230 nan 0.000 0.441 854 A N -0.298 122.543 122.820 0.035 0.000 2.303 854 A HA 0.642 4.962 4.320 0.000 0.000 0.320 854 A C 0.191 177.941 177.584 0.276 0.000 1.192 854 A CA -0.410 51.721 52.037 0.158 0.000 0.821 854 A CB 0.740 19.864 19.000 0.207 0.000 1.188 854 A HN 0.190 nan 8.150 nan 0.000 0.492 855 T N -1.368 113.242 114.554 0.092 0.000 2.883 855 T HA 0.451 4.801 4.350 0.000 0.000 0.284 855 T C 0.886 175.311 174.700 -0.459 0.000 1.041 855 T CA 0.247 62.280 62.100 -0.112 0.000 1.007 855 T CB 1.221 70.060 68.868 -0.048 0.000 1.220 855 T HN 0.423 nan 8.240 nan 0.000 0.552 856 T N -0.760 113.481 114.554 -0.521 0.000 3.163 856 T HA 0.108 4.458 4.350 0.000 0.000 0.260 856 T C 1.056 175.645 174.700 -0.186 0.000 1.156 856 T CA 0.878 62.730 62.100 -0.413 0.000 1.072 856 T CB -0.535 68.164 68.868 -0.282 0.000 0.937 856 T HN 0.517 nan 8.240 nan 0.000 0.528 857 K N -0.462 119.859 120.400 -0.132 0.000 2.410 857 K HA 0.269 4.589 4.320 0.000 0.000 0.204 857 K C 0.997 177.571 176.600 -0.043 0.000 1.268 857 K CA -0.356 55.890 56.287 -0.068 0.000 0.896 857 K CB 0.560 33.032 32.500 -0.047 0.000 1.401 857 K HN 0.047 nan 8.250 nan 0.000 0.479 858 R N 1.861 122.340 120.500 -0.035 0.000 2.531 858 R HA 0.232 4.572 4.340 0.000 0.000 0.273 858 R C -0.395 175.915 176.300 0.018 0.000 1.070 858 R CA -0.042 56.056 56.100 -0.004 0.000 1.112 858 R CB 0.819 31.119 30.300 0.001 0.000 1.049 858 R HN 0.043 nan 8.270 nan 0.000 0.508 859 R N 0.911 121.440 120.500 0.048 0.000 2.562 859 R HA 0.147 4.487 4.340 0.000 0.000 0.298 859 R C -0.350 176.044 176.300 0.158 0.000 0.961 859 R CA -0.544 55.606 56.100 0.083 0.000 0.881 859 R CB 1.656 31.992 30.300 0.061 0.000 1.159 859 R HN 0.644 nan 8.270 nan 0.000 0.450 860 H N 3.604 122.706 119.070 0.053 0.000 2.640 860 H HA 0.068 4.624 4.556 0.000 0.000 0.220 860 H C -0.721 174.689 175.328 0.136 0.000 1.852 860 H CA -0.453 55.652 56.048 0.096 0.000 1.275 860 H CB 0.384 30.212 29.762 0.109 0.000 1.675 860 H HN 0.459 nan 8.280 nan 0.000 0.523 861 Q N 2.144 122.046 119.800 0.171 0.000 2.348 861 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 861 Q C -1.040 175.004 176.000 0.073 0.000 0.998 861 Q CA -1.024 54.830 55.803 0.086 0.000 0.831 861 Q CB 2.019 30.799 28.738 0.069 0.000 1.251 861 Q HN 0.364 nan 8.270 nan 0.000 0.456 862 Q N 1.198 121.016 119.800 0.029 0.000 2.245 862 Q HA 0.418 4.759 4.340 0.000 0.000 0.256 862 Q C -0.801 175.212 176.000 0.022 0.000 0.942 862 Q CA -0.343 55.467 55.803 0.012 0.000 0.896 862 Q CB 2.161 30.868 28.738 -0.052 0.000 1.272 862 Q HN 0.565 nan 8.270 nan 0.000 0.442 863 T N 2.343 116.921 114.554 0.040 0.000 2.811 863 T HA 0.445 4.795 4.350 0.000 0.000 0.309 863 T C -0.248 174.474 174.700 0.036 0.000 1.005 863 T CA -0.501 61.641 62.100 0.069 0.000 0.955 863 T CB -0.099 68.835 68.868 0.111 0.000 0.970 863 T HN 0.449 nan 8.240 nan 0.000 0.496 864 V N 1.739 121.664 119.914 0.019 0.000 3.267 864 V HA 0.895 5.016 4.120 0.000 0.000 0.317 864 V C -0.094 176.003 176.094 0.006 0.000 1.131 864 V CA -0.752 61.544 62.300 -0.006 0.000 1.031 864 V CB 1.989 33.789 31.823 -0.037 0.000 1.159 864 V HN 0.611 nan 8.190 nan 0.000 0.454 865 T N 2.251 116.797 114.554 -0.012 0.000 3.050 865 T HA 0.603 4.953 4.350 0.000 0.000 0.310 865 T C -0.576 174.104 174.700 -0.033 0.000 0.978 865 T CA -0.020 62.074 62.100 -0.011 0.000 1.013 865 T CB 0.679 69.548 68.868 0.001 0.000 1.000 865 T HN 0.639 nan 8.240 nan 0.000 0.447 866 I N 5.310 125.852 120.570 -0.045 0.000 2.315 866 I HA 0.363 4.533 4.170 0.000 0.000 0.291 866 I C -2.171 173.918 176.117 -0.048 0.000 1.006 866 I CA -2.484 58.781 61.300 -0.059 0.000 1.265 866 I CB 1.250 39.209 38.000 -0.070 0.000 1.387 866 I HN 0.308 nan 8.210 nan 0.000 0.475 867 P HA 0.235 nan 4.420 nan 0.000 0.277 867 P C -2.587 174.695 177.300 -0.030 0.000 1.276 867 P CA -1.439 61.645 63.100 -0.028 0.000 0.788 867 P CB -0.415 31.271 31.700 -0.024 0.000 1.114 868 P HA 0.056 nan 4.420 nan 0.000 0.271 868 P C -0.535 176.768 177.300 0.004 0.000 1.216 868 P CA 0.171 63.274 63.100 0.005 0.000 0.776 868 P CB -0.125 31.590 31.700 0.025 0.000 0.881 869 K N -0.462 119.942 120.400 0.007 0.000 3.150 869 K HA -0.105 4.215 4.320 0.000 0.000 0.267 869 K C -0.261 176.325 176.600 -0.023 0.000 1.028 869 K CA 0.601 56.916 56.287 0.046 0.000 0.753 869 K CB -2.579 30.011 32.500 0.150 0.000 1.288 869 K HN 0.696 nan 8.250 nan 0.000 0.473 870 S N -1.684 113.929 115.700 -0.145 0.000 2.570 870 S HA 0.681 5.151 4.470 0.000 0.000 0.270 870 S C -0.175 174.290 174.600 -0.224 0.000 1.149 870 S CA -0.442 57.686 58.200 -0.120 0.000 0.837 870 S CB 2.259 65.411 63.200 -0.080 0.000 1.124 870 S HN 0.295 nan 8.310 nan 0.000 0.465 871 S N 1.038 116.590 115.700 -0.246 0.000 2.738 871 S HA 0.884 5.354 4.470 0.000 0.000 0.284 871 S C -0.586 173.819 174.600 -0.325 0.000 1.146 871 S CA -0.894 57.020 58.200 -0.477 0.000 0.997 871 S CB 0.980 63.805 63.200 -0.626 0.000 1.081 871 S HN 1.430 nan 8.310 nan 0.000 0.553 872 L N 0.806 121.812 121.223 -0.363 0.000 2.973 872 L HA 0.292 4.632 4.340 0.000 0.000 0.254 872 L C -1.452 175.277 176.870 -0.235 0.000 0.947 872 L CA -0.141 54.558 54.840 -0.235 0.000 1.064 872 L CB 1.386 43.339 42.059 -0.176 0.000 1.534 872 L HN 0.790 nan 8.230 nan 0.000 0.504 873 S N 3.535 119.117 115.700 -0.197 0.000 2.416 873 S HA 0.447 4.917 4.470 0.000 0.000 0.287 873 S C -0.099 174.397 174.600 -0.174 0.000 1.139 873 S CA -0.546 57.548 58.200 -0.177 0.000 1.058 873 S CB 1.335 64.451 63.200 -0.140 0.000 0.967 873 S HN 0.332 nan 8.310 nan 0.000 0.495 874 V N 6.643 126.438 119.914 -0.198 0.000 2.368 874 V HA 0.307 4.428 4.120 0.000 0.000 0.266 874 V C -2.154 173.720 176.094 -0.366 0.000 1.045 874 V CA -1.828 60.293 62.300 -0.299 0.000 0.899 874 V CB 0.786 32.411 31.823 -0.330 0.000 1.006 874 V HN 0.629 nan 8.190 nan 0.000 0.470 875 P HA 0.424 nan 4.420 nan 0.000 0.282 875 P C -1.436 175.652 177.300 -0.353 0.000 1.249 875 P CA -0.487 62.469 63.100 -0.239 0.000 0.806 875 P CB 0.610 32.228 31.700 -0.137 0.000 0.984 876 Y N 0.518 120.804 120.300 -0.022 0.000 2.317 876 Y HA 0.239 4.789 4.550 0.000 0.000 0.325 876 Y C -0.045 175.869 175.900 0.024 0.000 1.066 876 Y CA -1.207 56.897 58.100 0.008 0.000 1.203 876 Y CB 1.461 39.892 38.460 -0.049 0.000 1.127 876 Y HN 0.150 nan 8.280 nan 0.000 0.451 877 V N 4.576 124.624 119.914 0.223 0.000 2.439 877 V HA 0.554 4.674 4.120 0.000 0.000 0.271 877 V C 0.048 176.220 176.094 0.130 0.000 1.040 877 V CA -0.269 62.113 62.300 0.137 0.000 1.002 877 V CB -0.517 31.363 31.823 0.095 0.000 1.000 877 V HN 0.579 nan 8.190 nan 0.000 0.477 878 I N 3.353 123.984 120.570 0.103 0.000 2.863 878 I HA 0.922 5.092 4.170 0.000 0.000 0.311 878 I C -0.619 175.601 176.117 0.172 0.000 1.026 878 I CA -1.211 60.162 61.300 0.122 0.000 1.077 878 I CB 2.347 40.365 38.000 0.031 0.000 1.262 878 I HN 0.373 nan 8.210 nan 0.000 0.461 879 V N 3.392 123.452 119.914 0.243 0.000 2.577 879 V HA 0.419 4.539 4.120 0.000 0.000 0.294 879 V C -2.431 173.725 176.094 0.104 0.000 1.052 879 V CA -1.069 61.318 62.300 0.145 0.000 0.891 879 V CB 2.069 33.935 31.823 0.071 0.000 1.017 879 V HN 0.707 nan 8.190 nan 0.000 0.436 880 P HA 0.551 nan 4.420 nan 0.000 0.279 880 P C -0.761 176.352 177.300 -0.311 0.000 1.252 880 P CA -0.510 62.316 63.100 -0.455 0.000 0.811 880 P CB 1.380 32.869 31.700 -0.351 0.000 1.035 881 L N -1.466 119.526 121.223 -0.385 0.000 2.460 881 L HA 0.611 4.951 4.340 0.000 0.000 0.275 881 L C -0.392 176.350 176.870 -0.212 0.000 1.448 881 L CA -0.245 54.462 54.840 -0.222 0.000 0.679 881 L CB 0.205 42.172 42.059 -0.152 0.000 0.945 881 L HN 0.210 nan 8.230 nan 0.000 0.517 882 K N -0.629 119.635 120.400 -0.227 0.000 2.642 882 K HA 0.674 4.995 4.320 0.000 0.000 0.290 882 K C -1.217 175.298 176.600 -0.142 0.000 1.006 882 K CA -0.548 55.641 56.287 -0.164 0.000 0.869 882 K CB 2.527 34.928 32.500 -0.165 0.000 1.499 882 K HN 0.162 nan 8.250 nan 0.000 0.403 883 T N -0.266 114.229 114.554 -0.098 0.000 2.952 883 T HA 0.718 5.068 4.350 0.000 0.000 0.286 883 T C 0.478 175.139 174.700 -0.065 0.000 1.024 883 T CA 0.975 63.028 62.100 -0.079 0.000 1.029 883 T CB 1.104 69.936 68.868 -0.059 0.000 1.094 883 T HN 0.875 nan 8.240 nan 0.000 0.515 884 G N 1.896 110.660 108.800 -0.060 0.000 2.552 884 G HA2 -0.171 3.789 3.960 0.000 0.000 0.267 884 G HA3 -0.171 3.789 3.960 0.000 0.000 0.267 884 G C -0.566 174.306 174.900 -0.047 0.000 1.174 884 G CA 0.126 45.198 45.100 -0.047 0.000 0.955 884 G HN 1.104 nan 8.290 nan 0.000 0.546 885 L N 1.175 122.382 121.223 -0.026 0.000 2.296 885 L HA 0.801 5.142 4.340 0.000 0.000 0.286 885 L C -0.182 176.692 176.870 0.006 0.000 1.023 885 L CA -0.342 54.493 54.840 -0.009 0.000 0.812 885 L CB 1.498 43.561 42.059 0.007 0.000 1.223 885 L HN 0.694 nan 8.230 nan 0.000 0.421 886 Q N 3.330 123.150 119.800 0.033 0.000 2.416 886 Q HA 0.400 4.741 4.340 0.000 0.000 0.281 886 Q C -1.455 174.640 176.000 0.159 0.000 1.067 886 Q CA -0.671 55.183 55.803 0.085 0.000 0.809 886 Q CB 2.555 31.321 28.738 0.047 0.000 1.418 886 Q HN 0.652 nan 8.270 nan 0.000 0.411 887 E N 0.481 120.794 120.200 0.188 0.000 2.204 887 E HA 0.602 4.952 4.350 0.000 0.000 0.276 887 E C -1.242 175.375 176.600 0.028 0.000 0.974 887 E CA -0.573 55.890 56.400 0.105 0.000 0.815 887 E CB 1.651 31.393 29.700 0.071 0.000 1.119 887 E HN 0.211 nan 8.360 nan 0.000 0.393 888 V N 3.127 122.997 119.914 -0.074 0.000 2.876 888 V HA 0.381 4.501 4.120 0.000 0.000 0.312 888 V C -0.976 175.039 176.094 -0.132 0.000 1.085 888 V CA -0.555 61.616 62.300 -0.216 0.000 0.945 888 V CB 2.086 33.741 31.823 -0.281 0.000 1.017 888 V HN 0.769 nan 8.190 nan 0.000 0.428 889 E N 2.632 122.735 120.200 -0.162 0.000 2.649 889 E HA 0.420 4.770 4.350 0.000 0.000 0.310 889 E C -1.198 175.322 176.600 -0.134 0.000 1.036 889 E CA -0.297 56.042 56.400 -0.102 0.000 0.772 889 E CB 1.814 31.480 29.700 -0.056 0.000 1.513 889 E HN 0.644 nan 8.360 nan 0.000 0.384 890 V N 0.800 120.637 119.914 -0.128 0.000 2.973 890 V HA 0.708 4.828 4.120 0.000 0.000 0.314 890 V C -0.599 175.467 176.094 -0.047 0.000 1.066 890 V CA -0.415 61.812 62.300 -0.122 0.000 1.021 890 V CB 1.596 33.355 31.823 -0.107 0.000 1.076 890 V HN 0.495 nan 8.190 nan 0.000 0.462 891 K N 2.174 122.558 120.400 -0.026 0.000 2.535 891 K HA 0.774 5.094 4.320 0.000 0.000 0.251 891 K C -0.631 175.987 176.600 0.029 0.000 0.942 891 K CA -0.252 56.035 56.287 0.001 0.000 0.798 891 K CB 2.275 34.770 32.500 -0.007 0.000 1.267 891 K HN 1.122 nan 8.250 nan 0.000 0.434 892 A N 1.573 124.436 122.820 0.072 0.000 2.284 892 A HA 0.990 5.310 4.320 0.000 0.000 0.317 892 A C -1.169 176.480 177.584 0.108 0.000 1.120 892 A CA -0.517 51.603 52.037 0.139 0.000 0.900 892 A CB 1.420 20.633 19.000 0.356 0.000 1.319 892 A HN 0.771 nan 8.150 nan 0.000 0.494 893 A N -0.938 121.902 122.820 0.034 0.000 2.580 893 A HA 0.552 4.872 4.320 0.000 0.000 0.301 893 A C -0.458 176.964 177.584 -0.270 0.000 1.054 893 A CA 0.126 52.103 52.037 -0.099 0.000 0.751 893 A CB 0.020 18.933 19.000 -0.144 0.000 1.275 893 A HN 2.234 nan 8.150 nan 0.000 0.403 894 V N -0.342 119.403 119.914 -0.281 0.000 3.234 894 V HA 0.835 4.956 4.120 0.000 0.000 0.317 894 V C -0.389 175.531 176.094 -0.291 0.000 1.081 894 V CA -0.875 61.246 62.300 -0.299 0.000 1.037 894 V CB 1.018 32.721 31.823 -0.200 0.000 1.148 894 V HN 0.788 nan 8.190 nan 0.000 0.453 895 Y N 0.067 120.362 120.300 -0.009 0.000 2.387 895 Y HA 0.544 5.095 4.550 0.000 0.000 0.336 895 Y C 0.889 176.787 175.900 -0.004 0.000 1.067 895 Y CA -0.183 57.903 58.100 -0.025 0.000 1.114 895 Y CB 1.052 39.491 38.460 -0.034 0.000 1.208 895 Y HN 0.881 nan 8.280 nan 0.000 0.458 896 H N 0.891 119.997 119.070 0.059 0.000 2.921 896 H HA -0.221 4.336 4.556 0.000 0.000 0.281 896 H C -1.060 174.021 175.328 -0.412 0.000 1.165 896 H CA 1.218 57.171 56.048 -0.158 0.000 1.151 896 H CB -1.383 28.248 29.762 -0.218 0.000 1.311 896 H HN 0.836 nan 8.280 nan 0.000 0.361 897 H N -1.899 117.273 119.070 0.170 0.000 2.930 897 H HA 0.172 4.728 4.556 0.000 0.000 0.371 897 H C 0.066 175.480 175.328 0.144 0.000 1.169 897 H CA -0.538 55.595 56.048 0.142 0.000 1.157 897 H CB 0.720 30.527 29.762 0.077 0.000 1.789 897 H HN -0.002 nan 8.280 nan 0.000 0.547 898 F N 2.237 122.293 119.950 0.177 0.000 2.804 898 F HA 0.171 4.699 4.527 0.000 0.000 0.303 898 F C -0.209 175.650 175.800 0.098 0.000 1.154 898 F CA -0.023 58.041 58.000 0.106 0.000 1.401 898 F CB 0.052 39.106 39.000 0.090 0.000 1.106 898 F HN 0.324 nan 8.300 nan 0.000 0.568 899 I N 0.643 121.257 120.570 0.074 0.000 2.720 899 I HA 0.285 4.455 4.170 0.000 0.000 0.287 899 I C 0.582 176.686 176.117 -0.022 0.000 1.090 899 I CA -0.126 61.197 61.300 0.038 0.000 1.384 899 I CB 0.578 38.617 38.000 0.067 0.000 1.420 899 I HN 0.166 nan 8.210 nan 0.000 0.575 900 S N 3.028 118.779 115.700 0.084 0.000 2.636 900 S HA 0.640 5.110 4.470 0.000 0.000 0.266 900 S C -1.471 173.255 174.600 0.210 0.000 1.147 900 S CA -0.739 57.543 58.200 0.137 0.000 0.815 900 S CB 2.860 66.028 63.200 -0.052 0.000 1.119 900 S HN 0.672 nan 8.310 nan 0.000 0.470 901 D N -1.303 119.198 120.400 0.168 0.000 2.752 901 D HA 0.804 5.444 4.640 0.000 0.000 0.313 901 D C -0.814 175.502 176.300 0.027 0.000 1.225 901 D CA 0.400 54.427 54.000 0.045 0.000 0.976 901 D CB 1.762 42.495 40.800 -0.112 0.000 1.443 901 D HN 1.289 nan 8.370 nan 0.000 0.515 902 G N -0.213 108.599 108.800 0.020 0.000 2.682 902 G HA2 0.499 4.459 3.960 0.000 0.000 0.300 902 G HA3 0.499 4.459 3.960 0.000 0.000 0.300 902 G C -1.814 173.124 174.900 0.063 0.000 1.396 902 G CA -0.363 44.753 45.100 0.026 0.000 1.104 902 G HN 0.317 nan 8.290 nan 0.000 0.587 903 V N 1.964 121.917 119.914 0.064 0.000 2.680 903 V HA 0.754 4.874 4.120 0.000 0.000 0.309 903 V C 0.123 176.278 176.094 0.101 0.000 1.052 903 V CA -0.929 61.450 62.300 0.131 0.000 0.908 903 V CB 2.092 33.954 31.823 0.064 0.000 1.001 903 V HN 0.792 nan 8.190 nan 0.000 0.431 904 R N 3.428 124.048 120.500 0.200 0.000 2.576 904 R HA 0.465 4.805 4.340 0.000 0.000 0.283 904 R C -0.879 175.539 176.300 0.196 0.000 1.493 904 R CA -0.515 55.666 56.100 0.134 0.000 1.170 904 R CB 0.934 31.292 30.300 0.096 0.000 1.189 904 R HN 0.708 nan 8.270 nan 0.000 0.542 905 K N 0.806 121.250 120.400 0.073 0.000 2.166 905 K HA 0.449 4.769 4.320 0.000 0.000 0.245 905 K C -0.787 175.840 176.600 0.045 0.000 0.967 905 K CA -0.626 55.692 56.287 0.053 0.000 0.863 905 K CB 2.149 34.602 32.500 -0.080 0.000 1.107 905 K HN 0.250 nan 8.250 nan 0.000 0.436 906 S N 2.647 118.386 115.700 0.065 0.000 2.669 906 S HA 0.297 4.767 4.470 0.000 0.000 0.315 906 S C -0.455 174.177 174.600 0.053 0.000 1.106 906 S CA -0.893 57.345 58.200 0.063 0.000 1.107 906 S CB 0.114 63.355 63.200 0.070 0.000 0.990 906 S HN 0.493 nan 8.310 nan 0.000 0.471 907 L N 1.120 122.371 121.223 0.046 0.000 2.454 907 L HA 0.664 5.005 4.340 0.000 0.000 0.256 907 L C -0.318 176.535 176.870 -0.028 0.000 1.136 907 L CA -0.898 53.950 54.840 0.014 0.000 0.804 907 L CB 0.599 42.671 42.059 0.022 0.000 1.181 907 L HN 0.248 nan 8.230 nan 0.000 0.469 908 K N 1.172 121.488 120.400 -0.141 0.000 2.183 908 K HA 0.553 4.874 4.320 0.000 0.000 0.274 908 K C -1.177 175.331 176.600 -0.153 0.000 1.009 908 K CA -0.659 55.519 56.287 -0.182 0.000 0.888 908 K CB 2.012 34.304 32.500 -0.346 0.000 1.078 908 K HN 0.488 nan 8.250 nan 0.000 0.459 909 V N 3.197 123.046 119.914 -0.108 0.000 2.459 909 V HA 0.483 4.604 4.120 0.000 0.000 0.295 909 V C -0.558 175.479 176.094 -0.094 0.000 1.029 909 V CA -0.928 61.312 62.300 -0.100 0.000 0.874 909 V CB 1.531 33.284 31.823 -0.117 0.000 0.985 909 V HN 0.485 nan 8.190 nan 0.000 0.438 910 V N 6.494 126.358 119.914 -0.083 0.000 2.808 910 V HA 0.635 4.755 4.120 0.000 0.000 0.308 910 V C -2.442 173.622 176.094 -0.050 0.000 1.099 910 V CA -1.992 60.269 62.300 -0.065 0.000 0.920 910 V CB 3.053 34.836 31.823 -0.065 0.000 1.014 910 V HN 0.816 nan 8.190 nan 0.000 0.425 911 P HA 0.302 nan 4.420 nan 0.000 0.272 911 P C -0.796 176.490 177.300 -0.023 0.000 1.254 911 P CA -0.167 62.913 63.100 -0.032 0.000 0.795 911 P CB 0.559 32.242 31.700 -0.029 0.000 1.022 912 E N 0.000 120.189 120.200 -0.018 0.000 2.725 912 E HA 0.000 4.350 4.350 0.000 0.000 0.291 912 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 912 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 912 E HN 0.000 nan 8.360 nan 0.000 0.440