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 2oax_1_D DATA FIRST_RESID 738 DATA SEQUENCE PVMVLENIEP EIVYAGYDSX XXDTAENLLS TLNRLAGKQM IQVVKWAKVL DATA SEQUENCE PGFKNLPLED QITLIQYSWM CLLSFALSWR SYKHTNSQFL YFAPDLVFNE DATA SEQUENCE EKMHQSAMYE LCQGMHQISL QFVRLQLTFE EYTIMKVLLL LSTIPKDGLK DATA SEQUENCE SQAAFEEMRT NYIKELRKMV XXXXXXXXQS WQRFYQLTKL LDSMHDLVSD DATA SEQUENCE LLEFCFYTFR ESHALKVEFP AMLVEIISDQ LPKVESGNAK PLYFH 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 738 P HA 0.000 nan 4.420 nan 0.000 0.216 738 P C 0.000 177.296 177.300 -0.006 0.000 1.155 738 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 738 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 739 V N 0.386 120.289 119.914 -0.018 0.000 2.548 739 V HA -0.066 4.054 4.120 0.001 0.000 0.249 739 V C 2.029 178.088 176.094 -0.058 0.000 1.055 739 V CA 2.143 64.420 62.300 -0.038 0.000 1.065 739 V CB -0.226 31.571 31.823 -0.043 0.000 0.681 739 V HN 0.301 nan 8.190 nan 0.000 0.462 740 M N -0.978 118.605 119.600 -0.029 0.000 2.254 740 M HA -0.093 4.388 4.480 0.001 0.000 0.265 740 M C 1.941 178.238 176.300 -0.005 0.000 1.066 740 M CA 1.815 57.106 55.300 -0.015 0.000 1.123 740 M CB 0.025 32.627 32.600 0.003 0.000 1.388 740 M HN 0.315 nan 8.290 nan 0.000 0.425 741 V N 0.801 120.714 119.914 -0.001 0.000 2.358 741 V HA -0.278 3.843 4.120 0.001 0.000 0.246 741 V C 2.267 178.373 176.094 0.020 0.000 1.047 741 V CA 1.540 63.847 62.300 0.012 0.000 1.035 741 V CB -0.640 31.187 31.823 0.007 0.000 0.658 741 V HN 0.499 nan 8.190 nan 0.000 0.452 742 L N -0.289 120.936 121.223 0.004 0.000 1.989 742 L HA -0.233 4.107 4.340 0.001 0.000 0.211 742 L C 2.602 179.466 176.870 -0.011 0.000 1.071 742 L CA 1.939 56.790 54.840 0.019 0.000 0.749 742 L CB -0.800 41.243 42.059 -0.027 0.000 0.890 742 L HN 0.387 nan 8.230 nan 0.000 0.431 743 E N -0.006 120.121 120.200 -0.122 0.000 2.160 743 E HA -0.263 4.087 4.350 0.001 0.000 0.195 743 E C 1.815 178.463 176.600 0.080 0.000 0.991 743 E CA 1.540 57.854 56.400 -0.143 0.000 0.810 743 E CB -0.238 29.356 29.700 -0.178 0.000 0.742 743 E HN 0.483 nan 8.360 nan 0.000 0.466 744 N N 1.326 120.072 118.700 0.077 0.000 2.216 744 N HA -0.096 4.644 4.740 0.001 0.000 0.183 744 N C 1.688 177.276 175.510 0.131 0.000 1.017 744 N CA 0.731 53.844 53.050 0.105 0.000 0.861 744 N CB 0.009 38.542 38.487 0.077 0.000 0.986 744 N HN 0.198 nan 8.380 nan 0.000 0.428 745 I N -1.917 118.744 120.570 0.152 0.000 3.812 745 I HA 0.299 4.469 4.170 0.001 0.000 0.319 745 I C -0.208 176.091 176.117 0.302 0.000 1.353 745 I CA -0.420 61.012 61.300 0.219 0.000 1.170 745 I CB -0.377 37.754 38.000 0.218 0.000 1.057 745 I HN -0.046 nan 8.210 nan 0.000 0.411 746 E N 4.002 124.329 120.200 0.211 0.000 2.338 746 E HA 0.305 4.655 4.350 0.001 0.000 0.272 746 E C -1.979 174.695 176.600 0.124 0.000 1.029 746 E CA -1.990 54.497 56.400 0.145 0.000 0.872 746 E CB 0.536 30.379 29.700 0.239 0.000 1.015 746 E HN 0.244 nan 8.360 nan 0.000 0.417 747 P HA -0.059 nan 4.420 nan 0.000 0.267 747 P C -0.765 176.593 177.300 0.097 0.000 1.201 747 P CA 0.223 63.364 63.100 0.069 0.000 0.775 747 P CB 0.419 32.130 31.700 0.018 0.000 0.854 748 E N 1.510 121.769 120.200 0.099 0.000 2.280 748 E HA 0.395 4.745 4.350 0.001 0.000 0.261 748 E C 0.104 176.764 176.600 0.099 0.000 1.088 748 E CA -1.123 55.339 56.400 0.103 0.000 0.915 748 E CB 0.563 30.325 29.700 0.102 0.000 1.141 748 E HN 0.296 nan 8.360 nan 0.000 0.433 749 I N 1.203 121.834 120.570 0.102 0.000 2.906 749 I HA -0.102 4.069 4.170 0.001 0.000 0.302 749 I C 0.059 176.244 176.117 0.114 0.000 1.220 749 I CA 0.220 61.575 61.300 0.093 0.000 1.441 749 I CB -0.189 37.868 38.000 0.096 0.000 1.336 749 I HN 0.312 nan 8.210 nan 0.000 0.565 750 V N 4.579 124.541 119.914 0.081 0.000 2.525 750 V HA 0.436 4.557 4.120 0.001 0.000 0.299 750 V C -0.667 175.482 176.094 0.091 0.000 1.034 750 V CA -0.943 61.431 62.300 0.122 0.000 0.863 750 V CB 1.081 32.962 31.823 0.097 0.000 0.999 750 V HN 0.429 nan 8.190 nan 0.000 0.423 751 Y N 3.027 123.345 120.300 0.030 0.000 2.314 751 Y HA 0.633 5.183 4.550 0.001 0.000 0.334 751 Y C 1.508 177.409 175.900 0.003 0.000 1.266 751 Y CA 0.630 58.737 58.100 0.013 0.000 1.391 751 Y CB 1.826 40.294 38.460 0.014 0.000 1.306 751 Y HN 0.829 nan 8.280 nan 0.000 0.558 752 A N 1.238 124.145 122.820 0.145 0.000 1.997 752 A HA 0.352 4.673 4.320 0.001 0.000 0.212 752 A C 1.516 179.144 177.584 0.073 0.000 1.178 752 A CA 0.743 52.819 52.037 0.065 0.000 0.698 752 A CB -0.772 18.230 19.000 0.004 0.000 0.842 752 A HN 1.447 nan 8.150 nan 0.000 0.458 753 G N -2.949 105.920 108.800 0.115 0.000 2.207 753 G HA2 0.104 4.064 3.960 0.001 0.000 0.216 753 G HA3 0.104 4.064 3.960 0.001 0.000 0.216 753 G C 0.111 175.037 174.900 0.043 0.000 1.053 753 G CA 0.032 45.173 45.100 0.068 0.000 0.764 753 G HN 1.649 nan 8.290 nan 0.000 0.495 754 Y N -0.149 120.183 120.300 0.054 0.000 2.544 754 Y HA 0.500 5.051 4.550 0.001 0.000 0.330 754 Y C 0.459 176.373 175.900 0.024 0.000 1.136 754 Y CA 0.098 58.216 58.100 0.030 0.000 1.417 754 Y CB 0.654 39.132 38.460 0.030 0.000 1.229 754 Y HN 0.400 nan 8.280 nan 0.000 0.532 755 D N 3.621 124.027 120.400 0.011 0.000 2.462 755 D HA 0.373 5.013 4.640 0.001 0.000 0.245 755 D C -0.086 176.214 176.300 0.001 0.000 1.122 755 D CA 0.218 54.222 54.000 0.005 0.000 0.864 755 D CB 1.198 41.999 40.800 0.002 0.000 1.098 755 D HN 0.667 nan 8.370 nan 0.000 0.541 761 T N -0.649 113.902 114.554 -0.005 0.000 2.619 761 T HA 0.371 4.721 4.350 0.001 0.000 0.330 761 T C 1.884 176.590 174.700 0.009 0.000 1.037 761 T CA 1.022 63.123 62.100 0.002 0.000 1.005 761 T CB 0.952 69.826 68.868 0.010 0.000 1.084 761 T HN 0.273 nan 8.240 nan 0.000 0.521 762 A N 0.614 123.448 122.820 0.024 0.000 1.940 762 A HA -0.091 4.229 4.320 0.001 0.000 0.219 762 A C 2.154 179.769 177.584 0.053 0.000 1.176 762 A CA 2.283 54.348 52.037 0.047 0.000 0.631 762 A CB -0.933 18.113 19.000 0.076 0.000 0.814 762 A HN 0.963 nan 8.150 nan 0.000 0.446 763 E N -0.022 120.203 120.200 0.042 0.000 2.038 763 E HA -0.241 4.109 4.350 0.001 0.000 0.195 763 E C 1.881 178.492 176.600 0.018 0.000 1.000 763 E CA 1.594 58.015 56.400 0.035 0.000 0.803 763 E CB -0.324 29.392 29.700 0.027 0.000 0.750 763 E HN 0.719 nan 8.360 nan 0.000 0.448 764 N N 0.638 119.344 118.700 0.010 0.000 2.142 764 N HA -0.142 4.598 4.740 0.001 0.000 0.186 764 N C 1.689 177.195 175.510 -0.007 0.000 1.023 764 N CA 0.560 53.609 53.050 -0.001 0.000 0.852 764 N CB -0.212 38.273 38.487 -0.003 0.000 0.998 764 N HN 0.023 nan 8.380 nan 0.000 0.424 765 L N 0.859 122.083 121.223 0.002 0.000 2.012 765 L HA -0.048 4.293 4.340 0.001 0.000 0.210 765 L C 1.712 178.580 176.870 -0.002 0.000 1.073 765 L CA 1.482 56.327 54.840 0.009 0.000 0.748 765 L CB -0.639 41.433 42.059 0.021 0.000 0.891 765 L HN 0.214 nan 8.230 nan 0.000 0.431 766 L N -1.369 119.863 121.223 0.016 0.000 2.131 766 L HA -0.209 4.131 4.340 0.001 0.000 0.210 766 L C 2.463 179.280 176.870 -0.088 0.000 1.092 766 L CA 1.251 56.092 54.840 0.002 0.000 0.759 766 L CB -0.545 41.559 42.059 0.075 0.000 0.903 766 L HN 0.242 nan 8.230 nan 0.000 0.435 767 S N -1.097 114.555 115.700 -0.081 0.000 2.383 767 S HA -0.148 4.322 4.470 0.001 0.000 0.227 767 S C 1.982 176.520 174.600 -0.104 0.000 1.026 767 S CA 1.642 59.774 58.200 -0.114 0.000 0.981 767 S CB -0.124 63.040 63.200 -0.061 0.000 0.818 767 S HN 0.446 nan 8.310 nan 0.000 0.472 768 T N 2.588 117.097 114.554 -0.076 0.000 2.821 768 T HA 0.103 4.454 4.350 0.001 0.000 0.267 768 T C 1.705 176.342 174.700 -0.106 0.000 1.046 768 T CA 0.726 62.784 62.100 -0.070 0.000 1.139 768 T CB -0.251 68.587 68.868 -0.050 0.000 0.871 768 T HN 0.246 nan 8.240 nan 0.000 0.454 769 L N 1.086 122.217 121.223 -0.154 0.000 2.056 769 L HA -0.087 4.254 4.340 0.001 0.000 0.207 769 L C 2.539 179.341 176.870 -0.113 0.000 1.078 769 L CA 0.980 55.696 54.840 -0.206 0.000 0.749 769 L CB -0.522 41.366 42.059 -0.284 0.000 0.901 769 L HN 0.212 nan 8.230 nan 0.000 0.433 770 N N 0.106 118.721 118.700 -0.141 0.000 2.188 770 N HA -0.197 4.543 4.740 0.001 0.000 0.184 770 N C 1.875 177.337 175.510 -0.080 0.000 1.018 770 N CA 1.025 53.984 53.050 -0.150 0.000 0.858 770 N CB -0.260 37.978 38.487 -0.416 0.000 0.989 770 N HN 0.230 nan 8.380 nan 0.000 0.426 771 R N 0.815 121.268 120.500 -0.078 0.000 2.073 771 R HA -0.050 4.290 4.340 0.001 0.000 0.234 771 R C 2.114 178.412 176.300 -0.003 0.000 1.134 771 R CA 0.891 56.972 56.100 -0.032 0.000 0.952 771 R CB -0.595 29.688 30.300 -0.029 0.000 0.850 771 R HN 0.141 nan 8.270 nan 0.000 0.433 772 L N 0.430 121.647 121.223 -0.010 0.000 2.083 772 L HA -0.016 4.325 4.340 0.001 0.000 0.209 772 L C 2.137 179.039 176.870 0.053 0.000 1.083 772 L CA 2.175 57.027 54.840 0.019 0.000 0.752 772 L CB -0.804 41.252 42.059 -0.004 0.000 0.899 772 L HN 0.286 nan 8.230 nan 0.000 0.433 773 A N -0.415 122.443 122.820 0.064 0.000 1.933 773 A HA -0.079 4.242 4.320 0.001 0.000 0.218 773 A C 2.354 179.996 177.584 0.097 0.000 1.175 773 A CA 1.569 53.685 52.037 0.131 0.000 0.628 773 A CB -1.597 17.521 19.000 0.197 0.000 0.814 773 A HN 0.539 nan 8.150 nan 0.000 0.444 774 G N -0.146 108.683 108.800 0.050 0.000 2.421 774 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 774 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 774 G C 1.666 176.595 174.900 0.049 0.000 1.171 774 G CA 1.087 46.207 45.100 0.033 0.000 0.775 774 G HN 0.593 nan 8.290 nan 0.000 0.543 775 K N 0.189 120.622 120.400 0.055 0.000 2.097 775 K HA -0.054 4.266 4.320 0.001 0.000 0.205 775 K C 2.685 179.330 176.600 0.075 0.000 1.050 775 K CA 1.105 57.430 56.287 0.063 0.000 0.938 775 K CB -0.175 32.365 32.500 0.067 0.000 0.718 775 K HN 0.382 nan 8.250 nan 0.000 0.442 776 Q N 0.035 119.885 119.800 0.083 0.000 2.119 776 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 776 Q C 2.124 178.183 176.000 0.098 0.000 0.972 776 Q CA 0.937 56.793 55.803 0.089 0.000 0.847 776 Q CB -0.056 28.742 28.738 0.100 0.000 0.903 776 Q HN 0.257 nan 8.270 nan 0.000 0.433 777 M N 0.341 120.005 119.600 0.107 0.000 2.149 777 M HA -0.139 4.341 4.480 0.001 0.000 0.261 777 M C 2.132 178.492 176.300 0.099 0.000 1.064 777 M CA 1.341 56.706 55.300 0.109 0.000 1.102 777 M CB -0.784 31.855 32.600 0.065 0.000 1.369 777 M HN 0.242 nan 8.290 nan 0.000 0.408 778 I N -0.146 120.474 120.570 0.083 0.000 2.179 778 I HA -0.322 3.849 4.170 0.001 0.000 0.242 778 I C 2.527 178.707 176.117 0.104 0.000 1.088 778 I CA 1.105 62.455 61.300 0.083 0.000 1.357 778 I CB -0.465 37.578 38.000 0.070 0.000 1.051 778 I HN 0.313 nan 8.210 nan 0.000 0.409 779 Q N 0.246 120.107 119.800 0.103 0.000 2.124 779 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 779 Q C 2.487 178.583 176.000 0.160 0.000 0.977 779 Q CA 1.289 57.161 55.803 0.116 0.000 0.850 779 Q CB -0.581 28.209 28.738 0.085 0.000 0.901 779 Q HN 0.412 nan 8.270 nan 0.000 0.429 780 V N 0.271 120.276 119.914 0.152 0.000 2.343 780 V HA -0.202 3.918 4.120 0.001 0.000 0.247 780 V C 2.478 178.756 176.094 0.307 0.000 1.051 780 V CA 1.312 63.751 62.300 0.231 0.000 1.036 780 V CB -0.603 31.333 31.823 0.188 0.000 0.654 780 V HN 0.093 nan 8.190 nan 0.000 0.451 781 V N 0.180 120.218 119.914 0.207 0.000 2.295 781 V HA -0.307 3.813 4.120 0.001 0.000 0.246 781 V C 2.444 178.638 176.094 0.167 0.000 1.049 781 V CA 2.462 64.867 62.300 0.175 0.000 1.024 781 V CB -0.703 31.195 31.823 0.126 0.000 0.648 781 V HN 0.595 nan 8.190 nan 0.000 0.447 782 K N -1.021 119.479 120.400 0.167 0.000 2.057 782 K HA -0.276 4.044 4.320 0.001 0.000 0.207 782 K C 2.074 178.787 176.600 0.188 0.000 1.049 782 K CA 2.186 58.563 56.287 0.151 0.000 0.931 782 K CB -0.340 32.244 32.500 0.139 0.000 0.714 782 K HN 0.595 nan 8.250 nan 0.000 0.440 783 W N 1.210 122.525 121.300 0.025 0.000 2.388 783 W HA -0.098 4.563 4.660 0.001 0.000 0.294 783 W C 1.851 178.357 176.519 -0.023 0.000 1.212 783 W CA 1.965 59.309 57.345 -0.000 0.000 1.271 783 W CB -0.360 29.091 29.460 -0.016 0.000 1.126 783 W HN 0.165 nan 8.180 nan 0.000 0.535 784 A N 1.580 124.399 122.820 -0.001 0.000 1.933 784 A HA -0.236 4.085 4.320 0.001 0.000 0.218 784 A C 2.053 179.577 177.584 -0.099 0.000 1.175 784 A CA 2.084 53.944 52.037 -0.295 0.000 0.628 784 A CB -1.086 17.892 19.000 -0.037 0.000 0.814 784 A HN 0.513 nan 8.150 nan 0.000 0.444 785 K N 0.400 120.812 120.400 0.019 0.000 2.515 785 K HA -0.019 4.302 4.320 0.001 0.000 0.196 785 K C 0.852 177.452 176.600 0.000 0.000 1.038 785 K CA 1.576 57.892 56.287 0.048 0.000 0.967 785 K CB -0.261 32.273 32.500 0.058 0.000 0.780 785 K HN 0.488 nan 8.250 nan 0.000 0.483 786 V N -1.597 118.273 119.914 -0.073 0.000 3.477 786 V HA 0.240 4.360 4.120 0.001 0.000 0.297 786 V C 0.390 176.394 176.094 -0.151 0.000 1.433 786 V CA -0.759 61.496 62.300 -0.076 0.000 1.052 786 V CB -0.254 31.548 31.823 -0.035 0.000 0.895 786 V HN 0.090 nan 8.190 nan 0.000 0.438 787 L N 3.352 124.395 121.223 -0.299 0.000 2.477 787 L HA 0.449 4.789 4.340 0.001 0.000 0.272 787 L C -2.330 174.488 176.870 -0.086 0.000 1.157 787 L CA -1.293 53.326 54.840 -0.368 0.000 0.889 787 L CB 0.338 41.940 42.059 -0.762 0.000 1.158 787 L HN 0.069 nan 8.230 nan 0.000 0.473 788 P HA 0.147 nan 4.420 nan 0.000 0.264 788 P C 0.635 178.012 177.300 0.128 0.000 1.193 788 P CA 0.998 64.129 63.100 0.051 0.000 0.763 788 P CB 0.700 32.422 31.700 0.036 0.000 0.810 789 G N 2.035 110.879 108.800 0.074 0.000 2.245 789 G HA2 -0.368 3.593 3.960 0.001 0.000 0.264 789 G HA3 -0.368 3.593 3.960 0.001 0.000 0.264 789 G C 0.695 175.676 174.900 0.136 0.000 0.985 789 G CA 0.367 45.517 45.100 0.083 0.000 0.625 789 G HN 0.523 nan 8.290 nan 0.000 0.536 790 F N 1.848 121.785 119.950 -0.021 0.000 2.383 790 F HA 0.219 4.747 4.527 0.001 0.000 0.287 790 F C 2.549 178.319 175.800 -0.050 0.000 1.069 790 F CA 1.414 59.385 58.000 -0.048 0.000 1.402 790 F CB -0.115 38.806 39.000 -0.132 0.000 1.116 790 F HN 0.218 nan 8.300 nan 0.000 0.549 791 K N -0.416 120.055 120.400 0.119 0.000 2.360 791 K HA -0.143 4.178 4.320 0.001 0.000 0.201 791 K C 1.066 177.640 176.600 -0.043 0.000 1.046 791 K CA 1.679 57.984 56.287 0.031 0.000 0.940 791 K CB -0.497 32.024 32.500 0.034 0.000 0.748 791 K HN 0.234 nan 8.250 nan 0.000 0.465 792 N N 0.718 119.384 118.700 -0.055 0.000 2.405 792 N HA 0.102 4.842 4.740 0.001 0.000 0.175 792 N C 0.578 176.029 175.510 -0.098 0.000 1.051 792 N CA 0.155 53.169 53.050 -0.061 0.000 0.899 792 N CB 0.066 38.530 38.487 -0.038 0.000 1.000 792 N HN 0.128 nan 8.380 nan 0.000 0.451 793 L N 2.659 123.783 121.223 -0.165 0.000 2.492 793 L HA 0.060 4.400 4.340 0.001 0.000 0.280 793 L C -1.768 174.993 176.870 -0.183 0.000 1.240 793 L CA -1.010 53.713 54.840 -0.195 0.000 0.831 793 L CB -0.084 41.770 42.059 -0.340 0.000 1.100 793 L HN -0.030 nan 8.230 nan 0.000 0.505 794 P HA -0.018 nan 4.420 nan 0.000 0.271 794 P C 0.590 177.812 177.300 -0.130 0.000 1.220 794 P CA -0.362 62.671 63.100 -0.111 0.000 0.768 794 P CB 1.137 32.788 31.700 -0.082 0.000 0.848 795 L N 4.363 125.529 121.223 -0.095 0.000 2.030 795 L HA -0.307 4.033 4.340 0.001 0.000 0.222 795 L C 2.143 178.973 176.870 -0.067 0.000 1.082 795 L CA 2.312 57.108 54.840 -0.073 0.000 0.785 795 L CB -1.131 40.905 42.059 -0.038 0.000 0.895 795 L HN 0.356 nan 8.230 nan 0.000 0.439 796 E N -0.656 119.507 120.200 -0.062 0.000 2.118 796 E HA -0.213 4.137 4.350 0.001 0.000 0.195 796 E C 1.875 178.425 176.600 -0.082 0.000 0.992 796 E CA 1.492 57.859 56.400 -0.056 0.000 0.804 796 E CB -0.369 29.300 29.700 -0.051 0.000 0.741 796 E HN 0.589 nan 8.360 nan 0.000 0.458 797 D N 0.325 120.653 120.400 -0.118 0.000 2.183 797 D HA -0.099 4.542 4.640 0.001 0.000 0.203 797 D C 1.858 178.069 176.300 -0.149 0.000 0.969 797 D CA 0.680 54.588 54.000 -0.154 0.000 0.842 797 D CB -0.143 40.559 40.800 -0.164 0.000 0.957 797 D HN 0.267 nan 8.370 nan 0.000 0.484 798 Q N 0.080 119.763 119.800 -0.196 0.000 2.020 798 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 798 Q C 2.245 178.326 176.000 0.135 0.000 0.982 798 Q CA 0.775 56.474 55.803 -0.173 0.000 0.838 798 Q CB 0.070 28.691 28.738 -0.195 0.000 0.899 798 Q HN 0.244 nan 8.270 nan 0.000 0.423 799 I N 0.564 121.175 120.570 0.068 0.000 2.163 799 I HA -0.243 3.927 4.170 0.001 0.000 0.243 799 I C 2.265 178.442 176.117 0.100 0.000 1.085 799 I CA 1.536 62.894 61.300 0.096 0.000 1.347 799 I CB -1.563 36.468 38.000 0.052 0.000 1.044 799 I HN 0.240 nan 8.210 nan 0.000 0.408 800 T N 1.649 116.212 114.554 0.015 0.000 2.684 800 T HA -0.150 4.200 4.350 0.001 0.000 0.267 800 T C 1.973 176.632 174.700 -0.068 0.000 1.036 800 T CA 1.150 63.197 62.100 -0.088 0.000 1.148 800 T CB -0.243 68.462 68.868 -0.271 0.000 0.863 800 T HN 0.051 nan 8.240 nan 0.000 0.436 801 L N 0.559 121.800 121.223 0.030 0.000 2.083 801 L HA 0.069 4.409 4.340 0.001 0.000 0.209 801 L C 2.260 179.288 176.870 0.262 0.000 1.083 801 L CA 1.274 56.213 54.840 0.166 0.000 0.752 801 L CB -1.032 41.262 42.059 0.391 0.000 0.899 801 L HN 0.351 nan 8.230 nan 0.000 0.433 802 I N -1.424 119.319 120.570 0.288 0.000 2.353 802 I HA -0.284 3.887 4.170 0.001 0.000 0.248 802 I C 2.435 178.753 176.117 0.335 0.000 1.119 802 I CA 0.817 62.288 61.300 0.285 0.000 1.417 802 I CB -0.113 38.041 38.000 0.256 0.000 1.078 802 I HN 0.355 nan 8.210 nan 0.000 0.421 803 Q N -0.086 119.908 119.800 0.322 0.000 2.079 803 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 803 Q C 2.017 178.348 176.000 0.551 0.000 0.974 803 Q CA 1.594 57.621 55.803 0.373 0.000 0.840 803 Q CB -0.079 28.849 28.738 0.317 0.000 0.898 803 Q HN 0.563 nan 8.270 nan 0.000 0.430 804 Y N -0.688 119.746 120.300 0.224 0.000 2.571 804 Y HA -0.084 4.467 4.550 0.001 0.000 0.294 804 Y C 1.737 177.739 175.900 0.170 0.000 1.141 804 Y CA 0.484 58.700 58.100 0.194 0.000 1.308 804 Y CB 0.530 39.062 38.460 0.120 0.000 1.002 804 Y HN 0.119 nan 8.280 nan 0.000 0.551 805 S N -1.287 114.613 115.700 0.332 0.000 3.031 805 S HA -0.019 4.451 4.470 0.001 0.000 0.253 805 S C 1.002 175.649 174.600 0.079 0.000 0.996 805 S CA -0.837 57.443 58.200 0.133 0.000 1.098 805 S CB -1.077 62.182 63.200 0.098 0.000 1.042 805 S HN 0.567 nan 8.310 nan 0.000 0.593 806 W N 0.668 122.017 121.300 0.082 0.000 2.374 806 W HA -0.025 4.636 4.660 0.000 0.000 0.288 806 W C 1.311 177.851 176.519 0.036 0.000 1.218 806 W CA 0.908 58.291 57.345 0.063 0.000 1.245 806 W CB -0.984 28.521 29.460 0.076 0.000 1.126 806 W HN 0.489 nan 8.180 nan 0.000 0.545 807 M N 1.766 120.747 119.600 -1.030 0.000 2.200 807 M HA -0.058 4.422 4.480 0.001 0.000 0.265 807 M C 2.134 178.185 176.300 -0.415 0.000 1.066 807 M CA 1.984 56.702 55.300 -0.971 0.000 1.127 807 M CB -0.999 30.955 32.600 -1.078 0.000 1.379 807 M HN 0.014 nan 8.290 nan 0.000 0.420 808 C N -0.430 118.693 119.300 -0.296 0.000 2.432 808 C HA -0.102 4.359 4.460 0.001 0.000 0.277 808 C C 2.605 177.536 174.990 -0.099 0.000 1.249 808 C CA 0.693 59.595 59.018 -0.194 0.000 1.725 808 C CB -1.466 26.142 27.740 -0.221 0.000 2.028 808 C HN 0.569 nan 8.230 nan 0.000 0.477 809 L N 0.546 121.715 121.223 -0.090 0.000 1.976 809 L HA -0.172 4.169 4.340 0.001 0.000 0.209 809 L C 2.663 179.530 176.870 -0.006 0.000 1.071 809 L CA 1.606 56.414 54.840 -0.054 0.000 0.746 809 L CB -0.754 41.272 42.059 -0.055 0.000 0.890 809 L HN 0.369 nan 8.230 nan 0.000 0.432 810 L N -0.419 120.796 121.223 -0.012 0.000 2.093 810 L HA -0.167 4.173 4.340 0.001 0.000 0.208 810 L C 2.895 179.772 176.870 0.012 0.000 1.085 810 L CA 1.506 56.358 54.840 0.020 0.000 0.755 810 L CB -0.681 41.418 42.059 0.066 0.000 0.904 810 L HN 0.431 nan 8.230 nan 0.000 0.435 811 S N -0.280 115.405 115.700 -0.026 0.000 2.387 811 S HA -0.186 4.284 4.470 0.001 0.000 0.226 811 S C 1.962 176.594 174.600 0.052 0.000 1.026 811 S CA 0.544 58.726 58.200 -0.030 0.000 0.972 811 S CB -0.746 62.406 63.200 -0.079 0.000 0.814 811 S HN 0.341 nan 8.310 nan 0.000 0.477 812 F N 2.875 122.812 119.950 -0.023 0.000 2.234 812 F HA 0.247 4.774 4.527 0.001 0.000 0.299 812 F C 2.431 178.389 175.800 0.262 0.000 1.087 812 F CA 0.508 58.572 58.000 0.106 0.000 1.340 812 F CB -0.693 38.353 39.000 0.078 0.000 1.031 812 F HN 0.318 nan 8.300 nan 0.000 0.500 813 A N -0.151 122.816 122.820 0.244 0.000 1.970 813 A HA -0.057 4.264 4.320 0.001 0.000 0.216 813 A C 2.039 179.691 177.584 0.112 0.000 1.170 813 A CA 1.274 53.459 52.037 0.247 0.000 0.645 813 A CB -0.995 18.104 19.000 0.164 0.000 0.816 813 A HN 0.467 nan 8.150 nan 0.000 0.447 814 L N -0.053 121.166 121.223 -0.007 0.000 2.027 814 L HA -0.086 4.254 4.340 0.001 0.000 0.206 814 L C 2.333 179.084 176.870 -0.199 0.000 1.074 814 L CA 2.716 57.463 54.840 -0.154 0.000 0.745 814 L CB -0.712 41.174 42.059 -0.288 0.000 0.898 814 L HN 0.224 nan 8.230 nan 0.000 0.433 815 S N -0.632 114.934 115.700 -0.222 0.000 2.400 815 S HA -0.218 4.252 4.470 0.001 0.000 0.232 815 S C 1.529 175.986 174.600 -0.238 0.000 1.025 815 S CA 1.366 59.342 58.200 -0.374 0.000 0.993 815 S CB -0.700 62.102 63.200 -0.663 0.000 0.808 815 S HN 0.734 nan 8.310 nan 0.000 0.478 816 W N 2.589 123.778 121.300 -0.185 0.000 2.409 816 W HA -0.032 4.629 4.660 0.001 0.000 0.299 816 W C 1.833 178.231 176.519 -0.203 0.000 1.203 816 W CA 0.828 58.091 57.345 -0.136 0.000 1.298 816 W CB -0.283 28.781 29.460 -0.660 0.000 1.127 816 W HN 0.234 nan 8.180 nan 0.000 0.528 817 R N 0.266 120.591 120.500 -0.291 0.000 2.148 817 R HA -0.079 4.262 4.340 0.001 0.000 0.223 817 R C 2.400 178.389 176.300 -0.518 0.000 1.088 817 R CA 1.573 57.371 56.100 -0.504 0.000 0.985 817 R CB -0.458 29.693 30.300 -0.249 0.000 0.880 817 R HN 0.026 nan 8.270 nan 0.000 0.451 818 S N 0.265 115.799 115.700 -0.277 0.000 2.406 818 S HA -0.147 4.323 4.470 0.001 0.000 0.228 818 S C 1.496 175.987 174.600 -0.182 0.000 1.020 818 S CA 0.911 59.012 58.200 -0.165 0.000 0.965 818 S CB -0.205 62.907 63.200 -0.147 0.000 0.798 818 S HN 0.429 nan 8.310 nan 0.000 0.488 819 Y N 1.929 121.990 120.300 -0.399 0.000 2.420 819 Y HA 0.182 4.732 4.550 0.001 0.000 0.292 819 Y C 1.819 177.436 175.900 -0.471 0.000 1.119 819 Y CA 0.949 58.822 58.100 -0.379 0.000 1.229 819 Y CB -0.082 38.215 38.460 -0.271 0.000 1.026 819 Y HN 0.004 nan 8.280 nan 0.000 0.554 820 K N -0.863 119.039 120.400 -0.830 0.000 2.067 820 K HA -0.057 4.264 4.320 0.001 0.000 0.203 820 K C 1.867 178.200 176.600 -0.445 0.000 1.048 820 K CA 1.422 57.201 56.287 -0.847 0.000 0.954 820 K CB -0.314 31.644 32.500 -0.903 0.000 0.737 820 K HN 0.534 nan 8.250 nan 0.000 0.444 821 H N -0.638 118.063 119.070 -0.615 0.000 2.415 821 H HA -0.012 4.544 4.556 0.001 0.000 0.297 821 H C 1.638 176.791 175.328 -0.292 0.000 1.048 821 H CA 1.501 57.241 56.048 -0.513 0.000 1.365 821 H CB 0.537 29.793 29.762 -0.845 0.000 1.421 821 H HN 0.236 nan 8.280 nan 0.000 0.533 822 T N -2.558 111.947 114.554 -0.082 0.000 3.085 822 T HA 0.078 4.429 4.350 0.001 0.000 0.264 822 T C 0.259 174.920 174.700 -0.065 0.000 1.019 822 T CA -0.126 61.987 62.100 0.022 0.000 0.910 822 T CB -0.160 68.848 68.868 0.234 0.000 1.059 822 T HN 0.204 nan 8.240 nan 0.000 0.542 823 N N 1.304 119.915 118.700 -0.148 0.000 2.758 823 N HA -0.202 4.538 4.740 0.001 0.000 0.248 823 N C 0.051 175.518 175.510 -0.071 0.000 1.076 823 N CA 0.823 53.794 53.050 -0.132 0.000 0.696 823 N CB -1.858 36.560 38.487 -0.115 0.000 0.979 823 N HN 0.482 nan 8.380 nan 0.000 0.550 824 S N -2.134 113.527 115.700 -0.066 0.000 3.641 824 S HA -0.328 4.142 4.470 0.001 0.000 0.346 824 S C 1.058 175.585 174.600 -0.121 0.000 1.074 824 S CA 1.313 59.447 58.200 -0.109 0.000 1.026 824 S CB -1.123 61.986 63.200 -0.151 0.000 0.908 824 S HN 0.814 nan 8.310 nan 0.000 0.479 825 Q N -0.916 118.806 119.800 -0.131 0.000 2.324 825 Q HA 0.342 4.682 4.340 0.001 0.000 0.207 825 Q C 0.027 175.752 176.000 -0.458 0.000 0.928 825 Q CA 0.805 56.411 55.803 -0.329 0.000 0.890 825 Q CB 0.408 28.764 28.738 -0.637 0.000 1.001 825 Q HN 0.554 nan 8.270 nan 0.000 0.517 826 F N -0.111 119.901 119.950 0.103 0.000 2.611 826 F HA 0.435 4.962 4.527 0.001 0.000 0.324 826 F C -0.675 175.154 175.800 0.048 0.000 1.061 826 F CA -1.139 56.898 58.000 0.062 0.000 0.954 826 F CB 1.197 40.246 39.000 0.081 0.000 1.301 826 F HN -0.183 nan 8.300 nan 0.000 0.482 827 L N 2.044 123.392 121.223 0.208 0.000 2.261 827 L HA 0.191 4.531 4.340 0.001 0.000 0.289 827 L C -1.070 175.729 176.870 -0.119 0.000 1.059 827 L CA -0.515 54.266 54.840 -0.098 0.000 0.816 827 L CB 0.286 42.169 42.059 -0.292 0.000 1.191 827 L HN 0.560 nan 8.230 nan 0.000 0.431 828 Y N 3.901 124.046 120.300 -0.259 0.000 2.691 828 Y HA 0.152 4.703 4.550 0.001 0.000 0.338 828 Y C 0.624 176.345 175.900 -0.299 0.000 1.148 828 Y CA -0.169 57.813 58.100 -0.197 0.000 1.430 828 Y CB 0.117 38.462 38.460 -0.192 0.000 1.303 828 Y HN 0.479 nan 8.280 nan 0.000 0.499 829 F N 3.055 122.803 119.950 -0.336 0.000 2.206 829 F HA 0.177 4.705 4.527 0.001 0.000 0.298 829 F C 1.352 176.958 175.800 -0.323 0.000 1.090 829 F CA 1.129 58.942 58.000 -0.312 0.000 1.323 829 F CB 0.069 38.840 39.000 -0.383 0.000 1.028 829 F HN 0.482 nan 8.300 nan 0.000 0.492 830 A N -1.904 120.681 122.820 -0.391 0.000 2.567 830 A HA 0.424 4.744 4.320 0.001 0.000 0.291 830 A C -2.154 175.015 177.584 -0.691 0.000 1.048 830 A CA -1.029 50.760 52.037 -0.412 0.000 0.661 830 A CB 0.013 18.905 19.000 -0.180 0.000 1.288 830 A HN -0.162 nan 8.150 nan 0.000 0.424 831 P HA -0.199 nan 4.420 nan 0.000 0.217 831 P C 0.486 177.615 177.300 -0.286 0.000 1.158 831 P CA 2.128 65.037 63.100 -0.319 0.000 0.887 831 P CB 0.063 31.476 31.700 -0.478 0.000 0.792 832 D N -1.683 118.554 120.400 -0.270 0.000 2.358 832 D HA 0.102 4.742 4.640 0.001 0.000 0.224 832 D C 0.047 176.302 176.300 -0.076 0.000 1.123 832 D CA -0.032 53.916 54.000 -0.087 0.000 0.833 832 D CB -0.256 40.592 40.800 0.081 0.000 0.946 832 D HN 0.132 nan 8.370 nan 0.000 0.505 833 L N 0.708 121.838 121.223 -0.155 0.000 2.564 833 L HA 0.244 4.585 4.340 0.001 0.000 0.259 833 L C -1.781 175.063 176.870 -0.044 0.000 1.101 833 L CA -0.511 54.302 54.840 -0.044 0.000 0.900 833 L CB 1.593 43.638 42.059 -0.024 0.000 1.110 833 L HN -0.189 nan 8.230 nan 0.000 0.468 834 V N 3.294 123.206 119.914 -0.003 0.000 2.417 834 V HA 0.484 4.604 4.120 0.001 0.000 0.291 834 V C -0.153 176.103 176.094 0.269 0.000 1.024 834 V CA -0.526 61.793 62.300 0.031 0.000 0.861 834 V CB 1.413 33.193 31.823 -0.073 0.000 0.985 834 V HN 0.338 nan 8.190 nan 0.000 0.436 835 F N 3.874 123.877 119.950 0.087 0.000 2.420 835 F HA 0.421 4.948 4.527 0.001 0.000 0.352 835 F C 0.764 176.615 175.800 0.085 0.000 1.108 835 F CA -0.464 57.599 58.000 0.105 0.000 1.162 835 F CB 0.810 39.950 39.000 0.233 0.000 1.118 835 F HN 0.505 nan 8.300 nan 0.000 0.510 836 N N 1.683 120.424 118.700 0.068 0.000 2.538 836 N HA 0.085 4.825 4.740 0.001 0.000 0.292 836 N C 1.208 176.782 175.510 0.107 0.000 1.262 836 N CA -0.237 52.862 53.050 0.082 0.000 0.976 836 N CB 0.856 39.310 38.487 -0.055 0.000 1.161 836 N HN 0.512 nan 8.380 nan 0.000 0.598 837 E N 0.686 120.970 120.200 0.140 0.000 2.047 837 E HA -0.186 4.165 4.350 0.001 0.000 0.191 837 E C 1.332 178.022 176.600 0.150 0.000 0.987 837 E CA 1.271 57.757 56.400 0.144 0.000 0.799 837 E CB 0.016 29.810 29.700 0.156 0.000 0.752 837 E HN 0.712 nan 8.360 nan 0.000 0.449 838 E N 0.170 120.422 120.200 0.087 0.000 2.204 838 E HA -0.169 4.182 4.350 0.001 0.000 0.194 838 E C 1.946 178.520 176.600 -0.044 0.000 0.989 838 E CA 0.899 57.334 56.400 0.059 0.000 0.824 838 E CB -0.092 29.606 29.700 -0.003 0.000 0.756 838 E HN -0.078 nan 8.360 nan 0.000 0.477 839 K N 0.717 121.007 120.400 -0.183 0.000 2.097 839 K HA 0.022 4.343 4.320 0.001 0.000 0.205 839 K C 2.041 178.285 176.600 -0.594 0.000 1.050 839 K CA 1.493 57.457 56.287 -0.538 0.000 0.938 839 K CB -0.087 31.939 32.500 -0.790 0.000 0.718 839 K HN 0.167 nan 8.250 nan 0.000 0.442 840 M N -0.503 118.968 119.600 -0.215 0.000 2.159 840 M HA -0.172 4.309 4.480 0.001 0.000 0.263 840 M C 1.814 178.159 176.300 0.075 0.000 1.063 840 M CA 1.355 56.671 55.300 0.027 0.000 1.110 840 M CB -0.339 32.291 32.600 0.051 0.000 1.374 840 M HN 0.236 nan 8.290 nan 0.000 0.411 841 H N -0.036 119.114 119.070 0.134 0.000 2.363 841 H HA -0.021 4.536 4.556 0.001 0.000 0.301 841 H C 1.878 177.205 175.328 -0.002 0.000 1.074 841 H CA 1.103 57.185 56.048 0.057 0.000 1.354 841 H CB -0.115 29.602 29.762 -0.076 0.000 1.397 841 H HN 0.380 nan 8.280 nan 0.000 0.516 842 Q N 0.787 120.621 119.800 0.057 0.000 2.541 842 Q HA -0.046 4.294 4.340 0.001 0.000 0.215 842 Q C 1.751 177.758 176.000 0.011 0.000 0.977 842 Q CA 0.662 56.467 55.803 0.002 0.000 0.934 842 Q CB 0.026 28.724 28.738 -0.067 0.000 0.988 842 Q HN 0.433 nan 8.270 nan 0.000 0.521 843 S N -1.829 113.892 115.700 0.035 0.000 2.540 843 S HA 0.349 4.819 4.470 0.001 0.000 0.218 843 S C 1.220 175.887 174.600 0.112 0.000 0.977 843 S CA 0.448 58.699 58.200 0.085 0.000 0.918 843 S CB 0.492 63.784 63.200 0.154 0.000 0.806 843 S HN 0.275 nan 8.310 nan 0.000 0.496 844 A N 0.810 123.703 122.820 0.122 0.000 2.945 844 A HA -0.223 4.098 4.320 0.001 0.000 0.263 844 A C 1.057 178.662 177.584 0.036 0.000 1.293 844 A CA 1.668 53.798 52.037 0.156 0.000 0.944 844 A CB -2.523 16.632 19.000 0.257 0.000 1.093 844 A HN 0.629 nan 8.150 nan 0.000 0.786 845 M N -1.568 117.975 119.600 -0.095 0.000 2.484 845 M HA 0.222 4.703 4.480 0.001 0.000 0.307 845 M C 0.474 176.691 176.300 -0.139 0.000 1.149 845 M CA -0.296 54.795 55.300 -0.349 0.000 0.972 845 M CB 0.198 32.539 32.600 -0.431 0.000 1.400 845 M HN 0.508 nan 8.290 nan 0.000 0.508 846 Y N 1.546 121.764 120.300 -0.137 0.000 2.641 846 Y HA -0.222 4.329 4.550 0.001 0.000 0.351 846 Y C 1.443 177.273 175.900 -0.117 0.000 1.269 846 Y CA 2.340 60.337 58.100 -0.170 0.000 1.485 846 Y CB 0.511 38.815 38.460 -0.259 0.000 1.364 846 Y HN 0.493 nan 8.280 nan 0.000 0.651 847 E N 0.253 120.196 120.200 -0.429 0.000 4.795 847 E HA -0.340 4.010 4.350 0.001 0.000 0.162 847 E C 0.844 177.327 176.600 -0.195 0.000 1.142 847 E CA 1.505 57.790 56.400 -0.192 0.000 2.419 847 E CB -1.555 28.162 29.700 0.027 0.000 1.740 847 E HN 0.587 nan 8.360 nan 0.000 0.493 848 L N 0.476 121.591 121.223 -0.179 0.000 2.109 848 L HA 0.047 4.388 4.340 0.001 0.000 0.207 848 L C 2.274 179.042 176.870 -0.171 0.000 1.086 848 L CA 1.967 56.711 54.840 -0.160 0.000 0.760 848 L CB -0.556 41.383 42.059 -0.199 0.000 0.910 848 L HN 0.614 nan 8.230 nan 0.000 0.437 849 C N -1.330 117.843 119.300 -0.211 0.000 2.446 849 C HA -0.074 4.386 4.460 0.001 0.000 0.279 849 C C 2.663 177.521 174.990 -0.220 0.000 1.366 849 C CA 0.105 59.024 59.018 -0.165 0.000 1.763 849 C CB -0.581 27.102 27.740 -0.095 0.000 1.929 849 C HN 0.525 nan 8.230 nan 0.000 0.509 850 Q N 0.502 120.096 119.800 -0.343 0.000 2.245 850 Q HA 0.004 4.344 4.340 0.001 0.000 0.201 850 Q C 2.420 178.351 176.000 -0.116 0.000 0.955 850 Q CA 1.588 57.239 55.803 -0.253 0.000 0.870 850 Q CB -0.665 27.860 28.738 -0.356 0.000 0.945 850 Q HN 0.742 nan 8.270 nan 0.000 0.461 851 G N 0.273 108.993 108.800 -0.133 0.000 2.402 851 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 851 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 851 G C 1.352 176.184 174.900 -0.112 0.000 1.162 851 G CA 0.430 45.469 45.100 -0.101 0.000 0.777 851 G HN 0.183 nan 8.290 nan 0.000 0.539 852 M N 0.095 119.621 119.600 -0.124 0.000 2.349 852 M HA 0.091 4.571 4.480 0.001 0.000 0.266 852 M C 1.977 178.162 176.300 -0.191 0.000 1.076 852 M CA 0.520 55.724 55.300 -0.161 0.000 1.126 852 M CB -1.259 31.238 32.600 -0.173 0.000 1.392 852 M HN 0.443 nan 8.290 nan 0.000 0.440 853 H N 0.141 119.068 119.070 -0.238 0.000 2.353 853 H HA -0.119 4.438 4.556 0.001 0.000 0.300 853 H C 1.543 176.729 175.328 -0.237 0.000 1.090 853 H CA 1.289 57.196 56.048 -0.235 0.000 1.327 853 H CB 0.513 30.157 29.762 -0.196 0.000 1.383 853 H HN 0.275 nan 8.280 nan 0.000 0.508 854 Q N 0.327 119.983 119.800 -0.240 0.000 2.167 854 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 854 Q C 2.533 178.355 176.000 -0.296 0.000 0.970 854 Q CA 0.424 56.069 55.803 -0.264 0.000 0.855 854 Q CB 0.038 28.692 28.738 -0.139 0.000 0.911 854 Q HN 0.540 nan 8.270 nan 0.000 0.438 855 I N 1.070 121.455 120.570 -0.308 0.000 2.252 855 I HA -0.209 3.961 4.170 0.001 0.000 0.245 855 I C 2.387 178.060 176.117 -0.740 0.000 1.102 855 I CA 1.533 62.607 61.300 -0.377 0.000 1.385 855 I CB -1.299 36.514 38.000 -0.311 0.000 1.064 855 I HN 0.180 nan 8.210 nan 0.000 0.414 856 S N 0.977 116.206 115.700 -0.786 0.000 2.402 856 S HA -0.109 4.362 4.470 0.001 0.000 0.229 856 S C 2.065 176.310 174.600 -0.592 0.000 1.021 856 S CA 0.774 58.422 58.200 -0.920 0.000 0.974 856 S CB -0.872 61.981 63.200 -0.578 0.000 0.800 856 S HN 0.423 nan 8.310 nan 0.000 0.484 857 L N 0.867 121.798 121.223 -0.487 0.000 2.141 857 L HA -0.080 4.260 4.340 0.001 0.000 0.209 857 L C 3.058 179.796 176.870 -0.220 0.000 1.094 857 L CA 1.262 55.900 54.840 -0.337 0.000 0.763 857 L CB -0.528 41.324 42.059 -0.346 0.000 0.908 857 L HN 0.418 nan 8.230 nan 0.000 0.437 858 Q N -0.996 118.681 119.800 -0.205 0.000 2.172 858 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 858 Q C 2.207 178.218 176.000 0.018 0.000 0.964 858 Q CA 1.035 56.799 55.803 -0.066 0.000 0.855 858 Q CB 0.016 28.749 28.738 -0.008 0.000 0.918 858 Q HN 0.381 nan 8.270 nan 0.000 0.444 859 F N 0.073 119.786 119.950 -0.395 0.000 2.126 859 F HA -0.186 4.341 4.527 0.001 0.000 0.299 859 F C 2.299 177.679 175.800 -0.701 0.000 1.096 859 F CA 0.575 58.153 58.000 -0.703 0.000 1.255 859 F CB -1.029 37.219 39.000 -1.254 0.000 0.997 859 F HN -0.122 nan 8.300 nan 0.000 0.479 860 V N -0.155 119.611 119.914 -0.247 0.000 2.358 860 V HA -0.236 3.885 4.120 0.001 0.000 0.246 860 V C 2.511 178.607 176.094 0.004 0.000 1.047 860 V CA 1.839 64.150 62.300 0.018 0.000 1.035 860 V CB -0.678 31.170 31.823 0.042 0.000 0.658 860 V HN 0.188 nan 8.190 nan 0.000 0.452 861 R N -0.476 120.002 120.500 -0.037 0.000 2.148 861 R HA 0.004 4.344 4.340 0.001 0.000 0.227 861 R C 1.919 178.211 176.300 -0.014 0.000 1.103 861 R CA 1.156 57.241 56.100 -0.024 0.000 0.983 861 R CB -0.024 30.254 30.300 -0.036 0.000 0.874 861 R HN 0.456 nan 8.270 nan 0.000 0.451 862 L N -0.649 120.562 121.223 -0.021 0.000 2.590 862 L HA 0.163 4.503 4.340 0.001 0.000 0.227 862 L C 0.227 177.099 176.870 0.004 0.000 1.099 862 L CA -0.170 54.661 54.840 -0.015 0.000 0.872 862 L CB 0.414 42.457 42.059 -0.026 0.000 1.088 862 L HN 0.130 nan 8.230 nan 0.000 0.479 863 Q N 1.123 120.935 119.800 0.020 0.000 2.460 863 Q HA -0.209 4.131 4.340 0.001 0.000 0.311 863 Q C -0.397 175.671 176.000 0.112 0.000 1.396 863 Q CA 0.244 56.114 55.803 0.112 0.000 0.838 863 Q CB -1.421 27.370 28.738 0.088 0.000 1.140 863 Q HN 0.238 nan 8.270 nan 0.000 0.415 864 L N 0.899 122.129 121.223 0.011 0.000 2.540 864 L HA 0.211 4.551 4.340 0.001 0.000 0.276 864 L C 0.741 177.768 176.870 0.262 0.000 1.212 864 L CA 1.588 56.433 54.840 0.009 0.000 0.893 864 L CB 0.467 42.333 42.059 -0.322 0.000 1.138 864 L HN 0.443 nan 8.230 nan 0.000 0.491 865 T N 1.733 116.417 114.554 0.217 0.000 2.899 865 T HA 0.174 4.525 4.350 0.001 0.000 0.284 865 T C 0.939 175.857 174.700 0.364 0.000 1.004 865 T CA -0.439 61.835 62.100 0.290 0.000 1.043 865 T CB 0.533 69.511 68.868 0.182 0.000 1.013 865 T HN 0.445 nan 8.240 nan 0.000 0.518 866 F N 1.216 121.301 119.950 0.225 0.000 2.269 866 F HA 0.087 4.614 4.527 0.001 0.000 0.301 866 F C 1.899 177.701 175.800 0.002 0.000 1.082 866 F CA 0.956 58.997 58.000 0.068 0.000 1.360 866 F CB -0.720 38.388 39.000 0.180 0.000 1.041 866 F HN 0.683 nan 8.300 nan 0.000 0.512 867 E N 0.205 120.455 120.200 0.084 0.000 2.107 867 E HA -0.130 4.221 4.350 0.001 0.000 0.191 867 E C 2.098 178.670 176.600 -0.046 0.000 0.982 867 E CA 1.409 57.780 56.400 -0.048 0.000 0.809 867 E CB -0.230 29.478 29.700 0.014 0.000 0.756 867 E HN 0.497 nan 8.360 nan 0.000 0.459 868 E N -0.500 119.710 120.200 0.017 0.000 2.072 868 E HA -0.171 4.179 4.350 0.001 0.000 0.190 868 E C 1.751 178.336 176.600 -0.025 0.000 0.982 868 E CA 0.794 57.198 56.400 0.006 0.000 0.803 868 E CB -0.241 29.477 29.700 0.029 0.000 0.755 868 E HN 0.267 nan 8.360 nan 0.000 0.453 869 Y N 1.845 122.040 120.300 -0.174 0.000 2.030 869 Y HA -0.314 4.236 4.550 0.001 0.000 0.274 869 Y C 2.643 178.436 175.900 -0.177 0.000 1.153 869 Y CA 2.148 60.098 58.100 -0.249 0.000 1.115 869 Y CB -0.981 37.022 38.460 -0.763 0.000 0.969 869 Y HN -0.080 nan 8.280 nan 0.000 0.488 870 T N 0.627 114.841 114.554 -0.566 0.000 2.721 870 T HA -0.228 4.122 4.350 0.001 0.000 0.268 870 T C 1.875 176.369 174.700 -0.342 0.000 1.038 870 T CA 2.158 63.914 62.100 -0.573 0.000 1.145 870 T CB -0.582 67.997 68.868 -0.483 0.000 0.858 870 T HN 0.470 nan 8.240 nan 0.000 0.459 871 I N -0.297 120.140 120.570 -0.222 0.000 2.584 871 I HA -0.020 4.151 4.170 0.001 0.000 0.255 871 I C 2.397 178.413 176.117 -0.168 0.000 1.145 871 I CA 0.802 62.030 61.300 -0.120 0.000 1.462 871 I CB -0.252 37.745 38.000 -0.005 0.000 1.102 871 I HN 0.301 nan 8.210 nan 0.000 0.433 872 M N 0.450 119.936 119.600 -0.190 0.000 2.296 872 M HA -0.197 4.283 4.480 0.001 0.000 0.265 872 M C 2.268 178.318 176.300 -0.417 0.000 1.064 872 M CA 1.608 56.755 55.300 -0.254 0.000 1.109 872 M CB -0.261 32.233 32.600 -0.175 0.000 1.396 872 M HN 0.058 nan 8.290 nan 0.000 0.430 873 K N 0.349 120.516 120.400 -0.390 0.000 2.103 873 K HA -0.072 4.249 4.320 0.001 0.000 0.204 873 K C 1.580 178.057 176.600 -0.205 0.000 1.052 873 K CA 0.939 57.010 56.287 -0.360 0.000 0.945 873 K CB 0.120 32.361 32.500 -0.431 0.000 0.722 873 K HN 0.107 nan 8.250 nan 0.000 0.443 874 V N 1.478 121.271 119.914 -0.202 0.000 2.515 874 V HA -0.207 3.914 4.120 0.001 0.000 0.250 874 V C 2.156 178.062 176.094 -0.313 0.000 1.058 874 V CA 1.395 63.514 62.300 -0.302 0.000 1.064 874 V CB -0.325 31.046 31.823 -0.754 0.000 0.675 874 V HN 0.318 nan 8.190 nan 0.000 0.461 875 L N -0.829 120.246 121.223 -0.248 0.000 2.093 875 L HA -0.135 4.205 4.340 0.001 0.000 0.208 875 L C 2.358 179.147 176.870 -0.135 0.000 1.085 875 L CA 1.339 56.098 54.840 -0.135 0.000 0.755 875 L CB -0.443 41.601 42.059 -0.025 0.000 0.904 875 L HN 0.295 nan 8.230 nan 0.000 0.435 876 L N -0.638 120.453 121.223 -0.220 0.000 2.083 876 L HA -0.235 4.105 4.340 0.001 0.000 0.209 876 L C 2.520 179.324 176.870 -0.109 0.000 1.083 876 L CA 0.752 55.453 54.840 -0.232 0.000 0.752 876 L CB -0.514 41.335 42.059 -0.350 0.000 0.899 876 L HN 0.256 nan 8.230 nan 0.000 0.433 877 L N -0.062 121.117 121.223 -0.073 0.000 2.187 877 L HA -0.143 4.197 4.340 0.001 0.000 0.213 877 L C 1.537 178.464 176.870 0.095 0.000 1.100 877 L CA 1.744 56.587 54.840 0.004 0.000 0.765 877 L CB -0.200 41.815 42.059 -0.074 0.000 0.904 877 L HN 0.177 nan 8.230 nan 0.000 0.437 878 L N -1.286 119.981 121.223 0.075 0.000 2.984 878 L HA 0.240 4.581 4.340 0.001 0.000 0.246 878 L C 1.463 178.470 176.870 0.228 0.000 1.268 878 L CA -0.129 54.852 54.840 0.235 0.000 1.054 878 L CB -0.181 41.886 42.059 0.014 0.000 1.393 878 L HN 0.014 nan 8.230 nan 0.000 0.532 879 S N -0.786 114.990 115.700 0.127 0.000 2.483 879 S HA 0.096 4.566 4.470 0.001 0.000 0.221 879 S C 0.772 175.478 174.600 0.176 0.000 1.030 879 S CA 0.425 58.679 58.200 0.090 0.000 0.925 879 S CB 0.430 63.591 63.200 -0.064 0.000 0.795 879 S HN 0.389 nan 8.310 nan 0.000 0.511 880 T N 2.752 117.417 114.554 0.184 0.000 2.841 880 T HA 0.668 5.019 4.350 0.001 0.000 0.285 880 T C -0.401 174.358 174.700 0.099 0.000 0.991 880 T CA -0.582 61.634 62.100 0.195 0.000 0.966 880 T CB 1.502 70.542 68.868 0.286 0.000 0.962 880 T HN 0.318 nan 8.240 nan 0.000 0.438 881 I N 0.008 120.588 120.570 0.015 0.000 3.042 881 I HA 0.789 4.959 4.170 0.001 0.000 0.310 881 I C -3.174 172.918 176.117 -0.041 0.000 1.117 881 I CA -3.571 57.612 61.300 -0.196 0.000 1.003 881 I CB 2.050 39.808 38.000 -0.403 0.000 1.228 881 I HN 0.253 nan 8.210 nan 0.000 0.443 882 P HA 0.112 nan 4.420 nan 0.000 0.270 882 P C -0.075 177.235 177.300 0.017 0.000 1.223 882 P CA -0.347 62.772 63.100 0.032 0.000 0.785 882 P CB 0.630 32.287 31.700 -0.071 0.000 0.923 883 K N 1.279 121.711 120.400 0.054 0.000 2.044 883 K HA -0.198 4.122 4.320 0.001 0.000 0.210 883 K C 0.404 177.004 176.600 0.001 0.000 1.049 883 K CA 1.900 58.203 56.287 0.028 0.000 0.927 883 K CB -0.588 31.931 32.500 0.033 0.000 0.713 883 K HN 0.294 nan 8.250 nan 0.000 0.443 884 D N 1.193 121.588 120.400 -0.008 0.000 2.336 884 D HA 0.175 4.816 4.640 0.001 0.000 0.228 884 D C 0.647 176.921 176.300 -0.044 0.000 1.120 884 D CA 0.878 54.866 54.000 -0.020 0.000 0.839 884 D CB 0.569 41.362 40.800 -0.013 0.000 0.932 884 D HN 0.551 nan 8.370 nan 0.000 0.509 885 G N 0.222 108.978 108.800 -0.073 0.000 2.685 885 G HA2 -0.195 3.765 3.960 0.001 0.000 0.387 885 G HA3 -0.195 3.765 3.960 0.001 0.000 0.387 885 G C -0.560 174.247 174.900 -0.155 0.000 1.324 885 G CA -0.772 44.254 45.100 -0.123 0.000 0.878 885 G HN 0.186 nan 8.290 nan 0.000 0.527 886 L N -0.496 120.615 121.223 -0.187 0.000 2.421 886 L HA 0.627 4.967 4.340 0.001 0.000 0.267 886 L C 2.039 178.844 176.870 -0.110 0.000 1.036 886 L CA -0.329 54.402 54.840 -0.182 0.000 0.829 886 L CB 1.084 42.992 42.059 -0.252 0.000 1.437 886 L HN 0.870 nan 8.230 nan 0.000 0.488 887 K N -0.208 120.135 120.400 -0.095 0.000 2.025 887 K HA -0.012 4.309 4.320 0.001 0.000 0.207 887 K C 0.317 176.888 176.600 -0.048 0.000 1.049 887 K CA 1.242 57.491 56.287 -0.064 0.000 0.933 887 K CB 0.099 32.562 32.500 -0.061 0.000 0.714 887 K HN 0.476 nan 8.250 nan 0.000 0.438 888 S N 1.263 116.936 115.700 -0.046 0.000 2.252 888 S HA 0.086 4.556 4.470 0.001 0.000 0.180 888 S C 0.024 174.634 174.600 0.017 0.000 1.534 888 S CA -0.614 57.576 58.200 -0.017 0.000 1.141 888 S CB 1.287 64.476 63.200 -0.019 0.000 1.122 888 S HN 0.262 nan 8.310 nan 0.000 0.475 889 Q N 3.360 123.165 119.800 0.009 0.000 2.050 889 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 889 Q C 2.070 178.143 176.000 0.122 0.000 0.980 889 Q CA 2.204 58.033 55.803 0.044 0.000 0.840 889 Q CB -0.465 28.276 28.738 0.005 0.000 0.898 889 Q HN 0.719 nan 8.270 nan 0.000 0.424 890 A N 0.147 123.009 122.820 0.070 0.000 1.933 890 A HA -0.048 4.272 4.320 0.001 0.000 0.218 890 A C 2.264 179.887 177.584 0.064 0.000 1.175 890 A CA 1.856 53.931 52.037 0.063 0.000 0.628 890 A CB -1.094 17.925 19.000 0.032 0.000 0.814 890 A HN 0.515 nan 8.150 nan 0.000 0.444 891 A N -1.152 121.704 122.820 0.060 0.000 1.930 891 A HA 0.010 4.330 4.320 0.001 0.000 0.217 891 A C 2.005 179.630 177.584 0.069 0.000 1.175 891 A CA 1.508 53.570 52.037 0.041 0.000 0.627 891 A CB -0.646 18.365 19.000 0.018 0.000 0.815 891 A HN 0.696 nan 8.150 nan 0.000 0.443 892 F N 0.851 120.785 119.950 -0.027 0.000 2.039 892 F HA -0.137 4.391 4.527 0.001 0.000 0.294 892 F C 2.177 177.989 175.800 0.019 0.000 1.130 892 F CA 2.246 60.241 58.000 -0.009 0.000 1.189 892 F CB -0.534 38.452 39.000 -0.023 0.000 0.983 892 F HN 0.329 nan 8.300 nan 0.000 0.471 893 E N -0.061 120.194 120.200 0.091 0.000 2.086 893 E HA -0.283 4.067 4.350 0.001 0.000 0.200 893 E C 2.189 178.735 176.600 -0.090 0.000 1.012 893 E CA 1.578 57.966 56.400 -0.020 0.000 0.812 893 E CB -0.348 29.417 29.700 0.108 0.000 0.743 893 E HN 0.464 nan 8.360 nan 0.000 0.453 894 E N 0.016 120.189 120.200 -0.045 0.000 2.204 894 E HA -0.175 4.175 4.350 0.001 0.000 0.195 894 E C 1.889 178.446 176.600 -0.073 0.000 0.990 894 E CA 0.654 57.028 56.400 -0.045 0.000 0.821 894 E CB 0.030 29.715 29.700 -0.026 0.000 0.750 894 E HN 0.276 nan 8.360 nan 0.000 0.477 895 M N -0.038 119.496 119.600 -0.110 0.000 2.134 895 M HA -0.110 4.371 4.480 0.001 0.000 0.262 895 M C 2.385 178.653 176.300 -0.053 0.000 1.076 895 M CA 0.995 56.251 55.300 -0.075 0.000 1.143 895 M CB -0.342 32.225 32.600 -0.055 0.000 1.346 895 M HN -0.039 nan 8.290 nan 0.000 0.421 896 R N -0.523 119.835 120.500 -0.236 0.000 2.080 896 R HA -0.163 4.177 4.340 0.001 0.000 0.236 896 R C 1.795 178.094 176.300 -0.003 0.000 1.137 896 R CA 2.428 58.429 56.100 -0.166 0.000 0.943 896 R CB -0.528 29.546 30.300 -0.376 0.000 0.846 896 R HN 0.323 nan 8.270 nan 0.000 0.431 897 T N 1.417 115.953 114.554 -0.029 0.000 2.737 897 T HA -0.117 4.233 4.350 0.001 0.000 0.269 897 T C 1.506 176.216 174.700 0.017 0.000 1.040 897 T CA 1.546 63.660 62.100 0.023 0.000 1.142 897 T CB -0.315 68.556 68.868 0.006 0.000 0.861 897 T HN 0.362 nan 8.240 nan 0.000 0.456 898 N N 0.360 119.039 118.700 -0.034 0.000 2.106 898 N HA -0.052 4.689 4.740 0.001 0.000 0.188 898 N C 1.630 177.066 175.510 -0.122 0.000 1.029 898 N CA 1.197 54.181 53.050 -0.109 0.000 0.848 898 N CB -0.528 37.837 38.487 -0.203 0.000 1.007 898 N HN 0.432 nan 8.380 nan 0.000 0.423 899 Y N 1.504 121.788 120.300 -0.027 0.000 2.293 899 Y HA 0.052 4.603 4.550 0.001 0.000 0.291 899 Y C 2.316 178.236 175.900 0.033 0.000 1.137 899 Y CA 0.511 58.603 58.100 -0.014 0.000 1.202 899 Y CB -0.288 38.152 38.460 -0.034 0.000 0.990 899 Y HN 0.044 nan 8.280 nan 0.000 0.537 900 I N -0.422 120.275 120.570 0.212 0.000 2.179 900 I HA -0.319 3.851 4.170 0.001 0.000 0.242 900 I C 2.075 178.283 176.117 0.152 0.000 1.088 900 I CA 1.426 62.871 61.300 0.242 0.000 1.357 900 I CB -0.273 37.906 38.000 0.298 0.000 1.051 900 I HN 0.038 nan 8.210 nan 0.000 0.409 901 K N 0.606 121.045 120.400 0.066 0.000 2.280 901 K HA -0.199 4.122 4.320 0.001 0.000 0.202 901 K C 1.837 178.429 176.600 -0.014 0.000 1.047 901 K CA 0.947 57.231 56.287 -0.005 0.000 0.942 901 K CB -0.195 32.286 32.500 -0.032 0.000 0.739 901 K HN 0.122 nan 8.250 nan 0.000 0.457 902 E N -0.343 119.859 120.200 0.004 0.000 2.216 902 E HA -0.039 4.312 4.350 0.001 0.000 0.192 902 E C 1.491 178.118 176.600 0.046 0.000 0.988 902 E CA 0.462 56.861 56.400 -0.002 0.000 0.834 902 E CB -0.014 29.672 29.700 -0.024 0.000 0.772 902 E HN 0.158 nan 8.360 nan 0.000 0.479 903 L N -0.037 121.244 121.223 0.098 0.000 2.209 903 L HA 0.144 4.484 4.340 0.001 0.000 0.207 903 L C 2.116 179.072 176.870 0.144 0.000 1.094 903 L CA 1.109 56.027 54.840 0.129 0.000 0.790 903 L CB -0.169 41.990 42.059 0.166 0.000 0.932 903 L HN -0.056 nan 8.230 nan 0.000 0.447 904 R N -0.228 120.309 120.500 0.061 0.000 2.293 904 R HA -0.163 4.177 4.340 0.001 0.000 0.219 904 R C 2.082 178.332 176.300 -0.084 0.000 1.091 904 R CA 1.539 57.532 56.100 -0.179 0.000 1.004 904 R CB -0.194 29.891 30.300 -0.358 0.000 0.865 904 R HN 0.432 nan 8.270 nan 0.000 0.469 905 K N -1.617 118.771 120.400 -0.020 0.000 2.240 905 K HA 0.074 4.394 4.320 0.001 0.000 0.202 905 K C 1.471 178.081 176.600 0.017 0.000 1.053 905 K CA 0.395 56.675 56.287 -0.011 0.000 0.973 905 K CB 0.038 32.527 32.500 -0.019 0.000 0.924 905 K HN 0.021 nan 8.250 nan 0.000 0.477 906 M N 1.081 120.699 119.600 0.030 0.000 2.629 906 M HA -0.012 4.468 4.480 0.001 0.000 0.257 906 M C -0.127 176.205 176.300 0.054 0.000 1.071 906 M CA 0.754 56.076 55.300 0.037 0.000 1.077 906 M CB 0.120 32.740 32.600 0.034 0.000 1.423 906 M HN -0.090 nan 8.290 nan 0.000 0.508 917 S N 0.027 115.778 115.700 0.086 0.000 2.362 917 S HA -0.011 4.459 4.470 0.001 0.000 0.221 917 S C 1.818 176.530 174.600 0.187 0.000 1.032 917 S CA 1.797 60.072 58.200 0.125 0.000 0.973 917 S CB -0.244 63.043 63.200 0.144 0.000 0.849 917 S HN 0.989 nan 8.310 nan 0.000 0.465 918 W N 1.197 122.536 121.300 0.064 0.000 2.436 918 W HA 0.091 4.751 4.660 0.001 0.000 0.284 918 W C 1.749 178.381 176.519 0.188 0.000 1.225 918 W CA 0.637 58.047 57.345 0.108 0.000 1.271 918 W CB -1.241 28.253 29.460 0.057 0.000 1.114 918 W HN 0.326 nan 8.180 nan 0.000 0.559 919 Q N 1.549 120.957 119.800 -0.652 0.000 2.170 919 Q HA -0.193 4.148 4.340 0.001 0.000 0.203 919 Q C 2.406 178.332 176.000 -0.123 0.000 0.976 919 Q CA 1.654 57.109 55.803 -0.579 0.000 0.858 919 Q CB -0.305 28.023 28.738 -0.684 0.000 0.907 919 Q HN 0.451 nan 8.270 nan 0.000 0.433 920 R N -0.722 119.758 120.500 -0.033 0.000 2.115 920 R HA -0.110 4.231 4.340 0.001 0.000 0.226 920 R C 2.121 178.467 176.300 0.077 0.000 1.100 920 R CA 0.747 56.860 56.100 0.022 0.000 0.980 920 R CB -0.325 29.994 30.300 0.032 0.000 0.875 920 R HN 0.184 nan 8.270 nan 0.000 0.445 921 F N 0.561 120.523 119.950 0.019 0.000 2.126 921 F HA -0.262 4.266 4.527 0.001 0.000 0.299 921 F C 1.898 177.724 175.800 0.043 0.000 1.096 921 F CA 1.609 59.626 58.000 0.028 0.000 1.255 921 F CB -0.641 38.413 39.000 0.090 0.000 0.997 921 F HN 0.080 nan 8.300 nan 0.000 0.479 922 Y N 1.247 121.532 120.300 -0.025 0.000 2.224 922 Y HA -0.241 4.310 4.550 0.001 0.000 0.289 922 Y C 2.426 178.270 175.900 -0.094 0.000 1.146 922 Y CA 2.192 60.249 58.100 -0.071 0.000 1.182 922 Y CB -0.752 37.687 38.460 -0.036 0.000 0.983 922 Y HN 0.250 nan 8.280 nan 0.000 0.524 923 Q N -0.268 119.447 119.800 -0.142 0.000 2.119 923 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 923 Q C 2.290 178.162 176.000 -0.213 0.000 0.972 923 Q CA 1.816 57.510 55.803 -0.182 0.000 0.847 923 Q CB -0.151 28.551 28.738 -0.061 0.000 0.903 923 Q HN 0.504 nan 8.270 nan 0.000 0.433 924 L N 0.143 121.225 121.223 -0.235 0.000 2.044 924 L HA -0.136 4.204 4.340 0.001 0.000 0.205 924 L C 2.729 179.375 176.870 -0.372 0.000 1.075 924 L CA 1.580 56.273 54.840 -0.244 0.000 0.747 924 L CB -0.980 40.946 42.059 -0.222 0.000 0.903 924 L HN 0.399 nan 8.230 nan 0.000 0.435 925 T N -3.104 111.071 114.554 -0.632 0.000 2.833 925 T HA -0.164 4.187 4.350 0.001 0.000 0.269 925 T C 1.956 176.436 174.700 -0.367 0.000 1.054 925 T CA 0.743 62.380 62.100 -0.772 0.000 1.135 925 T CB -0.128 68.009 68.868 -1.219 0.000 0.869 925 T HN 0.069 nan 8.240 nan 0.000 0.466 926 K N 0.868 121.094 120.400 -0.290 0.000 2.062 926 K HA 0.182 4.502 4.320 0.001 0.000 0.205 926 K C 2.291 178.843 176.600 -0.080 0.000 1.051 926 K CA 0.825 57.019 56.287 -0.155 0.000 0.941 926 K CB -0.785 31.531 32.500 -0.306 0.000 0.719 926 K HN 0.421 nan 8.250 nan 0.000 0.440 927 L N 1.120 122.287 121.223 -0.094 0.000 2.083 927 L HA -0.168 4.172 4.340 0.001 0.000 0.209 927 L C 2.224 179.089 176.870 -0.009 0.000 1.083 927 L CA 1.019 55.855 54.840 -0.006 0.000 0.752 927 L CB -0.164 41.925 42.059 0.050 0.000 0.899 927 L HN 0.102 nan 8.230 nan 0.000 0.433 928 L N -0.590 120.590 121.223 -0.072 0.000 2.017 928 L HA -0.253 4.087 4.340 0.001 0.000 0.208 928 L C 2.302 179.127 176.870 -0.075 0.000 1.073 928 L CA 1.405 56.182 54.840 -0.105 0.000 0.745 928 L CB -0.835 41.196 42.059 -0.046 0.000 0.894 928 L HN 0.304 nan 8.230 nan 0.000 0.432 929 D N -0.126 120.284 120.400 0.017 0.000 2.116 929 D HA -0.188 4.452 4.640 0.001 0.000 0.193 929 D C 2.330 178.687 176.300 0.095 0.000 0.998 929 D CA 1.872 55.926 54.000 0.090 0.000 0.836 929 D CB -0.203 40.742 40.800 0.243 0.000 0.951 929 D HN 0.343 nan 8.370 nan 0.000 0.449 930 S N -0.330 115.415 115.700 0.074 0.000 2.500 930 S HA -0.120 4.351 4.470 0.001 0.000 0.239 930 S C 1.837 176.449 174.600 0.019 0.000 0.989 930 S CA 0.532 58.774 58.200 0.071 0.000 0.951 930 S CB -0.167 63.062 63.200 0.048 0.000 0.759 930 S HN 0.052 nan 8.310 nan 0.000 0.523 931 M N 1.549 121.112 119.600 -0.062 0.000 2.175 931 M HA -0.005 4.476 4.480 0.001 0.000 0.264 931 M C 2.084 178.294 176.300 -0.150 0.000 1.063 931 M CA 1.379 56.601 55.300 -0.130 0.000 1.119 931 M CB -1.649 30.806 32.600 -0.242 0.000 1.377 931 M HN 0.459 nan 8.290 nan 0.000 0.415 932 H N 0.271 119.260 119.070 -0.136 0.000 2.319 932 H HA -0.161 4.396 4.556 0.001 0.000 0.297 932 H C 1.551 176.863 175.328 -0.028 0.000 1.097 932 H CA 1.998 57.968 56.048 -0.131 0.000 1.285 932 H CB -0.461 29.134 29.762 -0.278 0.000 1.368 932 H HN 0.413 nan 8.280 nan 0.000 0.495 933 D N 0.306 120.795 120.400 0.148 0.000 2.117 933 D HA -0.111 4.529 4.640 0.001 0.000 0.197 933 D C 2.353 178.680 176.300 0.045 0.000 0.987 933 D CA 0.219 54.283 54.000 0.107 0.000 0.829 933 D CB -0.002 40.861 40.800 0.104 0.000 0.961 933 D HN 0.084 nan 8.370 nan 0.000 0.460 934 L N 0.573 121.803 121.223 0.012 0.000 2.005 934 L HA -0.105 4.236 4.340 0.001 0.000 0.207 934 L C 2.318 179.158 176.870 -0.050 0.000 1.072 934 L CA 1.193 56.018 54.840 -0.025 0.000 0.744 934 L CB -0.861 41.172 42.059 -0.043 0.000 0.895 934 L HN 0.039 nan 8.230 nan 0.000 0.433 935 V N -0.670 119.200 119.914 -0.074 0.000 2.392 935 V HA -0.295 3.826 4.120 0.001 0.000 0.249 935 V C 2.706 178.746 176.094 -0.089 0.000 1.059 935 V CA 1.746 63.975 62.300 -0.119 0.000 1.051 935 V CB -0.444 31.286 31.823 -0.155 0.000 0.658 935 V HN 0.417 nan 8.190 nan 0.000 0.455 936 S N -0.231 115.455 115.700 -0.022 0.000 2.359 936 S HA -0.232 4.238 4.470 0.001 0.000 0.224 936 S C 1.740 176.335 174.600 -0.009 0.000 1.035 936 S CA 1.775 59.978 58.200 0.005 0.000 1.018 936 S CB -0.428 62.805 63.200 0.055 0.000 0.876 936 S HN 0.639 nan 8.310 nan 0.000 0.448 937 D N 1.234 121.635 120.400 0.001 0.000 2.144 937 D HA -0.019 4.622 4.640 0.001 0.000 0.199 937 D C 1.870 178.178 176.300 0.012 0.000 0.984 937 D CA 0.651 54.661 54.000 0.018 0.000 0.834 937 D CB -0.334 40.475 40.800 0.014 0.000 0.955 937 D HN 0.312 nan 8.370 nan 0.000 0.465 938 L N -0.031 121.166 121.223 -0.043 0.000 2.027 938 L HA -0.113 4.227 4.340 0.001 0.000 0.206 938 L C 2.537 179.358 176.870 -0.081 0.000 1.074 938 L CA 0.662 55.471 54.840 -0.051 0.000 0.745 938 L CB -0.393 41.591 42.059 -0.125 0.000 0.898 938 L HN 0.041 nan 8.230 nan 0.000 0.433 939 L N -0.118 120.970 121.223 -0.225 0.000 2.042 939 L HA -0.254 4.087 4.340 0.001 0.000 0.210 939 L C 2.745 179.216 176.870 -0.665 0.000 1.076 939 L CA 1.549 56.072 54.840 -0.527 0.000 0.749 939 L CB -0.472 41.271 42.059 -0.527 0.000 0.893 939 L HN 0.403 nan 8.230 nan 0.000 0.432 940 E N -0.051 120.018 120.200 -0.219 0.000 2.110 940 E HA -0.297 4.053 4.350 0.001 0.000 0.193 940 E C 2.168 178.848 176.600 0.132 0.000 0.988 940 E CA 1.387 57.805 56.400 0.030 0.000 0.804 940 E CB -0.177 29.592 29.700 0.115 0.000 0.745 940 E HN 0.436 nan 8.360 nan 0.000 0.458 941 F N 0.882 120.845 119.950 0.022 0.000 2.206 941 F HA -0.142 4.386 4.527 0.001 0.000 0.298 941 F C 2.447 178.357 175.800 0.184 0.000 1.090 941 F CA 1.395 59.471 58.000 0.128 0.000 1.323 941 F CB -0.509 38.543 39.000 0.088 0.000 1.028 941 F HN 0.252 nan 8.300 nan 0.000 0.492 942 C N 0.363 119.758 119.300 0.159 0.000 2.453 942 C HA -0.170 4.290 4.460 0.001 0.000 0.277 942 C C 2.790 177.929 174.990 0.248 0.000 1.262 942 C CA 1.132 60.269 59.018 0.198 0.000 1.718 942 C CB -1.629 26.196 27.740 0.142 0.000 2.031 942 C HN 0.544 nan 8.230 nan 0.000 0.480 943 F N -0.796 119.260 119.950 0.178 0.000 2.102 943 F HA -0.126 4.401 4.527 0.001 0.000 0.298 943 F C 2.466 178.339 175.800 0.121 0.000 1.105 943 F CA 1.875 59.955 58.000 0.133 0.000 1.239 943 F CB -0.822 38.247 39.000 0.114 0.000 0.991 943 F HN 0.335 nan 8.300 nan 0.000 0.474 944 Y N 1.334 121.733 120.300 0.165 0.000 2.165 944 Y HA -0.274 4.277 4.550 0.000 0.000 0.286 944 Y C 2.426 178.286 175.900 -0.068 0.000 1.155 944 Y CA 2.042 60.149 58.100 0.013 0.000 1.164 944 Y CB -0.608 37.803 38.460 -0.082 0.000 0.978 944 Y HN -0.099 nan 8.280 nan 0.000 0.513 945 T N 0.552 114.955 114.554 -0.252 0.000 2.995 945 T HA -0.147 4.204 4.350 0.001 0.000 0.269 945 T C 1.329 175.967 174.700 -0.103 0.000 1.091 945 T CA 1.132 63.086 62.100 -0.244 0.000 1.128 945 T CB -0.500 68.342 68.868 -0.043 0.000 0.891 945 T HN 0.422 nan 8.240 nan 0.000 0.492 946 F N 2.022 121.827 119.950 -0.241 0.000 2.118 946 F HA 0.132 4.660 4.527 0.001 0.000 0.293 946 F C 2.386 177.948 175.800 -0.396 0.000 1.102 946 F CA 0.859 58.543 58.000 -0.526 0.000 1.247 946 F CB -0.090 38.638 39.000 -0.452 0.000 1.017 946 F HN -0.151 nan 8.300 nan 0.000 0.475 947 R N -0.070 120.290 120.500 -0.233 0.000 2.091 947 R HA -0.194 4.147 4.340 0.001 0.000 0.238 947 R C 1.537 177.565 176.300 -0.454 0.000 1.136 947 R CA 1.753 57.696 56.100 -0.262 0.000 0.959 947 R CB -0.433 29.830 30.300 -0.062 0.000 0.856 947 R HN 0.242 nan 8.270 nan 0.000 0.437 948 E N 0.286 120.100 120.200 -0.642 0.000 2.403 948 E HA -0.010 4.340 4.350 0.001 0.000 0.188 948 E C 1.029 177.038 176.600 -0.984 0.000 1.056 948 E CA 0.082 55.902 56.400 -0.968 0.000 0.892 948 E CB 0.240 29.476 29.700 -0.773 0.000 1.049 948 E HN 0.255 nan 8.360 nan 0.000 0.465 949 S N -0.847 114.401 115.700 -0.753 0.000 2.462 949 S HA -0.280 4.191 4.470 0.001 0.000 0.243 949 S C 1.537 175.944 174.600 -0.322 0.000 1.003 949 S CA 1.430 59.382 58.200 -0.414 0.000 0.970 949 S CB -0.706 62.242 63.200 -0.420 0.000 0.762 949 S HN 0.615 nan 8.310 nan 0.000 0.510 950 H N 2.006 120.986 119.070 -0.150 0.000 2.268 950 H HA 0.432 4.989 4.556 0.001 0.000 0.304 950 H C 2.429 177.719 175.328 -0.064 0.000 1.064 950 H CA 0.936 56.924 56.048 -0.100 0.000 1.316 950 H CB -1.251 28.446 29.762 -0.109 0.000 1.386 950 H HN 0.404 nan 8.280 nan 0.000 0.496 951 A N 1.697 124.630 122.820 0.189 0.000 1.858 951 A HA -0.059 4.262 4.320 0.001 0.000 0.216 951 A C 2.504 180.095 177.584 0.011 0.000 1.190 951 A CA 1.733 53.845 52.037 0.125 0.000 0.617 951 A CB -1.088 18.012 19.000 0.167 0.000 0.827 951 A HN 0.404 nan 8.150 nan 0.000 0.443 952 L N -1.478 119.702 121.223 -0.072 0.000 2.187 952 L HA -0.162 4.179 4.340 0.001 0.000 0.213 952 L C 0.431 177.294 176.870 -0.012 0.000 1.100 952 L CA 1.449 56.262 54.840 -0.045 0.000 0.765 952 L CB -0.701 41.300 42.059 -0.097 0.000 0.904 952 L HN 0.429 nan 8.230 nan 0.000 0.437 953 K N -0.343 120.046 120.400 -0.019 0.000 3.239 953 K HA -0.130 4.191 4.320 0.001 0.000 0.270 953 K C -0.863 175.751 176.600 0.024 0.000 1.049 953 K CA -0.087 56.205 56.287 0.009 0.000 0.769 953 K CB -1.926 30.583 32.500 0.016 0.000 1.305 953 K HN 0.102 nan 8.250 nan 0.000 0.469 954 V N 1.474 121.418 119.914 0.051 0.000 2.483 954 V HA 0.213 4.334 4.120 0.001 0.000 0.295 954 V C 0.600 176.772 176.094 0.130 0.000 1.035 954 V CA -0.791 61.549 62.300 0.067 0.000 0.896 954 V CB 1.798 33.681 31.823 0.101 0.000 0.986 954 V HN 0.139 nan 8.190 nan 0.000 0.447 955 E N 3.250 123.452 120.200 0.003 0.000 2.301 955 E HA 0.482 4.832 4.350 0.001 0.000 0.275 955 E C -1.323 175.223 176.600 -0.090 0.000 1.030 955 E CA -0.215 56.212 56.400 0.044 0.000 0.852 955 E CB 1.419 31.119 29.700 -0.001 0.000 1.060 955 E HN 0.460 nan 8.360 nan 0.000 0.401 956 F N 2.016 122.001 119.950 0.058 0.000 2.659 956 F HA 0.297 4.825 4.527 0.001 0.000 0.342 956 F C -2.009 173.827 175.800 0.060 0.000 1.168 956 F CA -2.052 55.999 58.000 0.086 0.000 1.003 956 F CB 1.565 40.673 39.000 0.179 0.000 1.267 956 F HN 0.151 nan 8.300 nan 0.000 0.463 957 P HA 0.112 nan 4.420 nan 0.000 0.271 957 P C 0.596 177.957 177.300 0.101 0.000 1.238 957 P CA 0.203 63.360 63.100 0.095 0.000 0.794 957 P CB 0.789 32.516 31.700 0.046 0.000 0.959 958 A N 1.072 123.931 122.820 0.065 0.000 1.869 958 A HA -0.283 4.038 4.320 0.001 0.000 0.218 958 A C 2.182 179.774 177.584 0.015 0.000 1.203 958 A CA 2.369 54.434 52.037 0.046 0.000 0.638 958 A CB -1.541 17.478 19.000 0.032 0.000 0.831 958 A HN 0.595 nan 8.150 nan 0.000 0.450 959 M N -1.067 118.528 119.600 -0.008 0.000 2.202 959 M HA -0.100 4.380 4.480 0.001 0.000 0.262 959 M C 2.051 178.270 176.300 -0.135 0.000 1.063 959 M CA 1.319 56.584 55.300 -0.058 0.000 1.097 959 M CB -0.211 32.358 32.600 -0.052 0.000 1.382 959 M HN 0.494 nan 8.290 nan 0.000 0.413 960 L N -0.995 120.171 121.223 -0.096 0.000 2.072 960 L HA -0.173 4.168 4.340 0.001 0.000 0.205 960 L C 2.189 178.991 176.870 -0.112 0.000 1.079 960 L CA 0.759 55.510 54.840 -0.148 0.000 0.752 960 L CB -0.312 41.788 42.059 0.067 0.000 0.906 960 L HN 0.140 nan 8.230 nan 0.000 0.436 961 V N -0.395 119.526 119.914 0.011 0.000 2.255 961 V HA -0.339 3.782 4.120 0.001 0.000 0.247 961 V C 2.396 178.413 176.094 -0.128 0.000 1.051 961 V CA 2.103 64.391 62.300 -0.019 0.000 1.018 961 V CB -0.701 31.195 31.823 0.122 0.000 0.641 961 V HN 0.509 nan 8.190 nan 0.000 0.445 962 E N 0.075 120.225 120.200 -0.083 0.000 2.049 962 E HA -0.246 4.104 4.350 0.001 0.000 0.198 962 E C 2.206 178.726 176.600 -0.134 0.000 1.007 962 E CA 2.139 58.488 56.400 -0.085 0.000 0.809 962 E CB -0.178 29.489 29.700 -0.056 0.000 0.749 962 E HN 0.612 nan 8.360 nan 0.000 0.450 963 I N 0.757 121.208 120.570 -0.199 0.000 2.090 963 I HA -0.323 3.847 4.170 0.001 0.000 0.236 963 I C 2.547 178.548 176.117 -0.194 0.000 1.064 963 I CA 1.140 62.299 61.300 -0.236 0.000 1.324 963 I CB -0.319 37.370 38.000 -0.518 0.000 1.044 963 I HN 0.179 nan 8.210 nan 0.000 0.399 964 I N 0.765 121.174 120.570 -0.267 0.000 2.118 964 I HA -0.350 3.820 4.170 0.001 0.000 0.241 964 I C 2.659 178.547 176.117 -0.381 0.000 1.070 964 I CA 2.076 63.227 61.300 -0.249 0.000 1.327 964 I CB -0.623 37.063 38.000 -0.523 0.000 1.034 964 I HN 0.336 nan 8.210 nan 0.000 0.405 965 S N -0.641 114.770 115.700 -0.481 0.000 2.507 965 S HA -0.196 4.275 4.470 0.001 0.000 0.235 965 S C 1.618 176.112 174.600 -0.176 0.000 0.988 965 S CA 1.215 59.227 58.200 -0.314 0.000 0.944 965 S CB -0.359 62.743 63.200 -0.164 0.000 0.762 965 S HN 0.553 nan 8.310 nan 0.000 0.526 966 D N 0.708 121.022 120.400 -0.144 0.000 2.197 966 D HA -0.049 4.591 4.640 0.001 0.000 0.212 966 D C 2.047 178.300 176.300 -0.078 0.000 0.963 966 D CA 0.664 54.619 54.000 -0.075 0.000 0.864 966 D CB -0.129 40.652 40.800 -0.032 0.000 1.009 966 D HN 0.425 nan 8.370 nan 0.000 0.479 967 Q N 0.211 119.968 119.800 -0.071 0.000 1.990 967 Q HA -0.121 4.219 4.340 0.001 0.000 0.200 967 Q C 2.563 178.443 176.000 -0.200 0.000 0.980 967 Q CA 0.784 56.543 55.803 -0.073 0.000 0.832 967 Q CB -0.235 28.570 28.738 0.112 0.000 0.897 967 Q HN 0.235 nan 8.270 nan 0.000 0.427 968 L N 1.216 122.191 121.223 -0.413 0.000 2.151 968 L HA -0.219 4.121 4.340 0.001 0.000 0.219 968 L C -1.180 175.420 176.870 -0.450 0.000 1.083 968 L CA 2.076 56.401 54.840 -0.859 0.000 0.782 968 L CB -1.233 40.276 42.059 -0.915 0.000 0.891 968 L HN 0.107 nan 8.230 nan 0.000 0.439 969 P HA -0.124 nan 4.420 nan 0.000 0.208 969 P C 1.490 178.714 177.300 -0.127 0.000 1.200 969 P CA 1.387 64.394 63.100 -0.156 0.000 0.924 969 P CB -0.035 31.601 31.700 -0.107 0.000 0.774 970 K N -0.474 119.860 120.400 -0.110 0.000 2.152 970 K HA -0.061 4.259 4.320 0.001 0.000 0.206 970 K C 1.524 178.062 176.600 -0.104 0.000 1.048 970 K CA 0.953 57.189 56.287 -0.085 0.000 0.933 970 K CB -1.309 31.152 32.500 -0.066 0.000 0.721 970 K HN -0.034 nan 8.250 nan 0.000 0.447 971 V N 0.767 120.600 119.914 -0.135 0.000 3.623 971 V HA -0.039 4.082 4.120 0.001 0.000 0.274 971 V C 1.668 177.736 176.094 -0.042 0.000 1.244 971 V CA 0.767 63.033 62.300 -0.055 0.000 1.182 971 V CB -0.373 31.510 31.823 0.100 0.000 0.925 971 V HN 0.228 nan 8.190 nan 0.000 0.462 972 E N 1.452 121.603 120.200 -0.082 0.000 2.102 972 E HA -0.011 4.339 4.350 0.001 0.000 0.190 972 E C 1.501 178.095 176.600 -0.010 0.000 0.971 972 E CA 0.770 57.140 56.400 -0.051 0.000 0.821 972 E CB 0.175 29.835 29.700 -0.066 0.000 0.777 972 E HN 0.719 nan 8.360 nan 0.000 0.460 973 S N -1.754 113.937 115.700 -0.016 0.000 2.745 973 S HA 0.564 5.034 4.470 0.001 0.000 0.292 973 S C 0.948 175.553 174.600 0.008 0.000 1.127 973 S CA -0.487 57.714 58.200 0.001 0.000 1.007 973 S CB 1.223 64.422 63.200 -0.001 0.000 1.165 973 S HN 0.142 nan 8.310 nan 0.000 0.544 974 G N 0.521 109.331 108.800 0.016 0.000 3.401 974 G HA2 0.172 4.133 3.960 0.001 0.000 0.251 974 G HA3 0.172 4.133 3.960 0.001 0.000 0.251 974 G C 0.095 175.012 174.900 0.028 0.000 0.960 974 G CA -0.608 44.506 45.100 0.023 0.000 1.900 974 G HN 0.637 nan 8.290 nan 0.000 0.645 975 N N 0.540 119.257 118.700 0.027 0.000 2.280 975 N HA 0.103 4.844 4.740 0.001 0.000 0.192 975 N C 0.761 176.333 175.510 0.104 0.000 1.109 975 N CA 0.074 53.155 53.050 0.052 0.000 0.855 975 N CB 1.104 39.618 38.487 0.045 0.000 0.974 975 N HN 0.363 nan 8.380 nan 0.000 0.482 976 A N 1.010 123.876 122.820 0.076 0.000 2.273 976 A HA 0.286 4.606 4.320 0.001 0.000 0.320 976 A C 0.054 177.705 177.584 0.112 0.000 1.358 976 A CA -0.583 51.536 52.037 0.137 0.000 0.910 976 A CB 0.487 19.480 19.000 -0.013 0.000 1.159 976 A HN 0.004 nan 8.150 nan 0.000 0.526 977 K N 4.297 124.767 120.400 0.117 0.000 2.250 977 K HA 0.377 4.698 4.320 0.001 0.000 0.280 977 K C -2.773 173.855 176.600 0.046 0.000 1.098 977 K CA -1.819 54.505 56.287 0.062 0.000 0.916 977 K CB 0.498 33.021 32.500 0.038 0.000 1.209 977 K HN 0.313 nan 8.250 nan 0.000 0.461 978 P HA 0.040 nan 4.420 nan 0.000 0.271 978 P C -1.037 176.181 177.300 -0.137 0.000 1.220 978 P CA -0.018 62.969 63.100 -0.187 0.000 0.768 978 P CB 0.607 32.008 31.700 -0.497 0.000 0.848 979 L N 4.549 125.696 121.223 -0.127 0.000 2.265 979 L HA 0.410 4.750 4.340 0.001 0.000 0.289 979 L C -0.090 176.674 176.870 -0.177 0.000 1.033 979 L CA -0.608 54.192 54.840 -0.068 0.000 0.814 979 L CB 0.197 42.234 42.059 -0.036 0.000 1.203 979 L HN 0.387 nan 8.230 nan 0.000 0.423 980 Y N 1.279 121.453 120.300 -0.210 0.000 2.488 980 Y HA 0.301 4.852 4.550 0.001 0.000 0.325 980 Y C 0.522 176.233 175.900 -0.314 0.000 1.204 980 Y CA -0.430 57.552 58.100 -0.196 0.000 1.229 980 Y CB 1.494 39.896 38.460 -0.095 0.000 1.274 980 Y HN 0.347 nan 8.280 nan 0.000 0.493 981 F N -1.130 118.793 119.950 -0.045 0.000 2.656 981 F HA 0.080 4.607 4.527 0.001 0.000 0.291 981 F C 0.573 176.277 175.800 -0.161 0.000 1.122 981 F CA 0.402 58.266 58.000 -0.228 0.000 1.427 981 F CB 0.222 38.891 39.000 -0.552 0.000 1.125 981 F HN 0.428 nan 8.300 nan 0.000 0.583 982 H N 0.000 119.256 119.070 0.310 0.000 2.539 982 H HA 0.000 4.556 4.556 0.001 0.000 0.296 982 H CA 0.000 56.178 56.048 0.216 0.000 1.023 982 H CB 0.000 29.894 29.762 0.219 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496