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 2wqb_1_A DATA FIRST_RESID 816 DATA SEQUENCE YPVLDWNDIK FQDVIGEGXX GQVLKARIKK DGLRMDAAIK RMKEXXXXXX DATA SEQUENCE XXXXXXXLEV LCKLGHHPNI INLLGACEHR GYLYLAIEYA PHGNLLDFLR DATA SEQUENCE KSRVLETDPA FAIANSTAST LSSQQLLHFA ADVARGMDYL SQKQFIHRNL DATA SEQUENCE AARNILVGEN YVAKIADFGL SRGQEVYVKK TXGRLPVRWM AIESLNYSVY DATA SEQUENCE TTNSDVWSYG VLLWEIVSLG GTPYcGMTCA ELYEKLPQGY RLEKPLNCDD DATA SEQUENCE EVYDLMRQCW REKPYERPSF AQILVSLNRM LEERKTYVNT TLYEKFTYAG DATA SEQUENCE IDcSA 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 816 Y HA 0.000 nan 4.550 nan 0.000 0.201 816 Y C 0.000 175.929 175.900 0.049 0.000 1.272 816 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 816 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 817 P HA 0.269 nan 4.420 nan 0.000 0.302 817 P C -0.793 176.531 177.300 0.040 0.000 1.301 817 P CA -0.412 62.702 63.100 0.023 0.000 0.745 817 P CB 0.791 32.502 31.700 0.019 0.000 1.331 818 V N 0.814 120.733 119.914 0.008 0.000 2.513 818 V HA 0.290 4.410 4.120 -0.001 0.000 0.299 818 V C -0.253 175.858 176.094 0.030 0.000 1.035 818 V CA -0.677 61.642 62.300 0.032 0.000 0.889 818 V CB 1.476 33.308 31.823 0.016 0.000 0.988 818 V HN 0.290 nan 8.190 nan 0.000 0.440 819 L N 3.458 124.710 121.223 0.049 0.000 2.317 819 L HA 0.539 4.879 4.340 -0.001 0.000 0.281 819 L C -0.360 176.536 176.870 0.043 0.000 1.024 819 L CA -0.163 54.694 54.840 0.029 0.000 0.810 819 L CB 1.762 43.838 42.059 0.028 0.000 1.240 819 L HN 0.682 nan 8.230 nan 0.000 0.427 820 D N 2.454 122.864 120.400 0.016 0.000 2.264 820 D HA -0.013 4.626 4.640 -0.001 0.000 0.250 820 D C 0.844 177.165 176.300 0.036 0.000 1.113 820 D CA -0.153 53.874 54.000 0.046 0.000 0.871 820 D CB 1.032 41.845 40.800 0.022 0.000 1.167 820 D HN 0.510 nan 8.370 nan 0.000 0.447 821 W N 4.297 125.524 121.300 -0.122 0.000 2.321 821 W HA -0.213 4.447 4.660 -0.000 0.000 0.306 821 W C 0.574 176.961 176.519 -0.220 0.000 1.217 821 W CA 0.712 57.920 57.345 -0.230 0.000 1.257 821 W CB 0.101 29.410 29.460 -0.251 0.000 1.145 821 W HN 0.440 nan 8.180 nan 0.000 0.509 822 N N 0.956 119.645 118.700 -0.020 0.000 2.571 822 N HA -0.098 4.642 4.740 -0.001 0.000 0.189 822 N C 0.304 175.691 175.510 -0.205 0.000 1.154 822 N CA 1.129 54.114 53.050 -0.108 0.000 0.907 822 N CB -0.460 38.039 38.487 0.019 0.000 0.977 822 N HN 0.261 nan 8.380 nan 0.000 0.449 823 D N -0.063 120.186 120.400 -0.253 0.000 2.398 823 D HA 0.175 4.814 4.640 -0.001 0.000 0.210 823 D C 0.582 176.665 176.300 -0.361 0.000 1.094 823 D CA -0.026 53.828 54.000 -0.243 0.000 0.839 823 D CB 1.156 41.856 40.800 -0.167 0.000 0.963 823 D HN 0.240 nan 8.370 nan 0.000 0.506 824 I N 1.314 121.540 120.570 -0.575 0.000 2.365 824 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 824 I C 0.646 176.283 176.117 -0.801 0.000 1.004 824 I CA -0.508 60.312 61.300 -0.800 0.000 1.311 824 I CB 0.988 38.252 38.000 -1.227 0.000 1.401 824 I HN -0.239 nan 8.210 nan 0.000 0.491 825 K N 7.126 127.134 120.400 -0.654 0.000 2.572 825 K HA 0.524 4.844 4.320 -0.001 0.000 0.244 825 K C -0.926 175.406 176.600 -0.446 0.000 0.965 825 K CA -0.542 55.457 56.287 -0.478 0.000 0.943 825 K CB 0.469 32.802 32.500 -0.278 0.000 1.154 825 K HN 0.402 nan 8.250 nan 0.000 0.447 826 F N 1.779 121.603 119.950 -0.210 0.000 2.484 826 F HA 0.152 4.679 4.527 -0.001 0.000 0.360 826 F C 1.846 177.572 175.800 -0.122 0.000 1.101 826 F CA -0.075 57.831 58.000 -0.157 0.000 1.251 826 F CB 1.443 40.371 39.000 -0.120 0.000 1.132 826 F HN 0.608 nan 8.300 nan 0.000 0.570 827 Q N 0.613 120.450 119.800 0.061 0.000 2.471 827 Q HA 0.167 4.507 4.340 -0.001 0.000 0.241 827 Q C -0.292 175.709 176.000 0.002 0.000 0.886 827 Q CA 0.466 56.263 55.803 -0.010 0.000 0.953 827 Q CB 0.905 29.596 28.738 -0.079 0.000 1.108 827 Q HN 0.674 nan 8.270 nan 0.000 0.575 828 D N -0.971 119.435 120.400 0.011 0.000 2.742 828 D HA 0.215 4.855 4.640 -0.001 0.000 0.262 828 D C -1.382 174.921 176.300 0.005 0.000 1.240 828 D CA -0.408 53.594 54.000 0.003 0.000 0.752 828 D CB 1.941 42.740 40.800 -0.002 0.000 1.290 828 D HN -0.219 nan 8.370 nan 0.000 0.420 829 V N 1.861 121.774 119.914 -0.003 0.000 2.644 829 V HA 0.552 4.672 4.120 -0.001 0.000 0.295 829 V C 0.328 176.430 176.094 0.014 0.000 1.053 829 V CA -0.574 61.722 62.300 -0.007 0.000 0.987 829 V CB 1.311 33.120 31.823 -0.023 0.000 1.006 829 V HN 0.437 nan 8.190 nan 0.000 0.472 830 I N 1.222 121.806 120.570 0.024 0.000 2.499 830 I HA 0.910 5.080 4.170 -0.001 0.000 0.288 830 I C 0.246 176.380 176.117 0.027 0.000 1.048 830 I CA -0.097 61.229 61.300 0.042 0.000 1.062 830 I CB 1.462 39.514 38.000 0.088 0.000 1.238 830 I HN 0.892 nan 8.210 nan 0.000 0.426 831 G N 5.616 114.430 108.800 0.023 0.000 2.475 831 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.223 831 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.223 831 G C 0.013 174.916 174.900 0.005 0.000 1.201 831 G CA 0.365 45.473 45.100 0.015 0.000 0.962 831 G HN 0.710 nan 8.290 nan 0.000 0.586 832 E N -0.571 119.628 120.200 -0.002 0.000 3.590 832 E HA 0.452 4.802 4.350 -0.001 0.000 0.223 832 E C 1.012 177.604 176.600 -0.014 0.000 1.195 832 E CA 1.062 57.458 56.400 -0.006 0.000 1.670 832 E CB 1.307 31.007 29.700 -0.000 0.000 1.578 832 E HN 2.216 nan 8.360 nan 0.000 0.763 837 Q N 0.247 119.998 119.800 -0.081 0.000 2.421 837 Q HA 0.616 4.956 4.340 -0.001 0.000 0.242 837 Q C -0.395 175.549 176.000 -0.093 0.000 1.024 837 Q CA -0.787 54.961 55.803 -0.092 0.000 0.891 837 Q CB 1.782 30.445 28.738 -0.124 0.000 1.222 837 Q HN 1.140 nan 8.270 nan 0.000 0.483 838 V N 1.537 121.415 119.914 -0.060 0.000 2.914 838 V HA 0.832 4.952 4.120 -0.001 0.000 0.314 838 V C -1.452 174.637 176.094 -0.009 0.000 1.084 838 V CA -0.909 61.373 62.300 -0.031 0.000 0.963 838 V CB 1.952 33.770 31.823 -0.009 0.000 1.025 838 V HN 0.743 nan 8.190 nan 0.000 0.432 839 L N 2.621 123.860 121.223 0.028 0.000 2.424 839 L HA 0.617 4.956 4.340 -0.001 0.000 0.258 839 L C -0.465 176.454 176.870 0.081 0.000 0.995 839 L CA -0.510 54.360 54.840 0.050 0.000 0.821 839 L CB 2.214 44.309 42.059 0.059 0.000 1.383 839 L HN 0.846 nan 8.230 nan 0.000 0.410 840 K N 1.498 121.919 120.400 0.035 0.000 2.211 840 K HA 0.855 5.175 4.320 -0.001 0.000 0.275 840 K C -0.927 175.634 176.600 -0.065 0.000 1.024 840 K CA -0.217 56.014 56.287 -0.094 0.000 0.887 840 K CB 1.381 33.752 32.500 -0.214 0.000 1.084 840 K HN 0.733 nan 8.250 nan 0.000 0.463 841 A N 4.282 127.015 122.820 -0.145 0.000 2.470 841 A HA 0.700 5.020 4.320 -0.001 0.000 0.271 841 A C -1.108 176.319 177.584 -0.260 0.000 1.269 841 A CA -0.904 51.007 52.037 -0.210 0.000 0.828 841 A CB 1.228 20.047 19.000 -0.302 0.000 1.374 841 A HN 0.756 nan 8.150 nan 0.000 0.454 842 R N 0.172 120.501 120.500 -0.286 0.000 2.513 842 R HA 0.538 4.878 4.340 -0.001 0.000 0.301 842 R C -1.042 175.102 176.300 -0.258 0.000 0.968 842 R CA -0.308 55.650 56.100 -0.236 0.000 0.872 842 R CB 1.599 31.779 30.300 -0.200 0.000 1.177 842 R HN 0.785 nan 8.270 nan 0.000 0.444 843 I N -1.406 119.045 120.570 -0.198 0.000 2.863 843 I HA 0.549 4.719 4.170 -0.001 0.000 0.311 843 I C -0.457 175.577 176.117 -0.138 0.000 1.026 843 I CA -1.015 60.171 61.300 -0.190 0.000 1.077 843 I CB 2.044 39.952 38.000 -0.154 0.000 1.262 843 I HN 0.232 nan 8.210 nan 0.000 0.461 844 K N 3.884 124.207 120.400 -0.128 0.000 2.235 844 K HA 0.437 4.757 4.320 -0.001 0.000 0.266 844 K C -1.516 175.043 176.600 -0.068 0.000 0.980 844 K CA -0.474 55.758 56.287 -0.091 0.000 0.849 844 K CB 1.524 33.971 32.500 -0.089 0.000 1.098 844 K HN 0.899 nan 8.250 nan 0.000 0.445 845 K N 4.022 124.392 120.400 -0.050 0.000 2.601 845 K HA 0.203 4.523 4.320 -0.001 0.000 0.249 845 K C -1.272 175.313 176.600 -0.026 0.000 0.966 845 K CA -0.290 55.978 56.287 -0.032 0.000 0.827 845 K CB 0.737 33.224 32.500 -0.021 0.000 1.178 845 K HN 0.592 nan 8.250 nan 0.000 0.437 846 D N 3.736 124.122 120.400 -0.024 0.000 2.723 846 D HA -0.167 4.473 4.640 -0.001 0.000 0.236 846 D C 0.705 176.990 176.300 -0.026 0.000 1.138 846 D CA 1.987 55.974 54.000 -0.022 0.000 0.676 846 D CB -1.406 39.384 40.800 -0.017 0.000 1.069 846 D HN 1.141 nan 8.370 nan 0.000 0.430 847 G N -1.350 107.432 108.800 -0.030 0.000 2.166 847 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 847 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 847 G C 0.241 175.120 174.900 -0.035 0.000 0.986 847 G CA 0.627 45.708 45.100 -0.032 0.000 0.683 847 G HN 0.534 nan 8.290 nan 0.000 0.527 848 L N -0.293 120.908 121.223 -0.037 0.000 2.333 848 L HA 0.691 5.031 4.340 -0.001 0.000 0.269 848 L C 0.622 177.462 176.870 -0.049 0.000 1.010 848 L CA -1.198 53.618 54.840 -0.039 0.000 0.818 848 L CB 1.476 43.515 42.059 -0.035 0.000 1.306 848 L HN 0.055 nan 8.230 nan 0.000 0.430 849 R N 4.265 124.733 120.500 -0.053 0.000 2.393 849 R HA 0.722 5.062 4.340 -0.001 0.000 0.310 849 R C -0.996 175.266 176.300 -0.063 0.000 0.968 849 R CA -0.528 55.532 56.100 -0.067 0.000 0.867 849 R CB 1.817 32.075 30.300 -0.071 0.000 1.124 849 R HN 0.625 nan 8.270 nan 0.000 0.450 850 M N -0.553 119.003 119.600 -0.073 0.000 2.578 850 M HA 0.421 4.901 4.480 -0.001 0.000 0.276 850 M C -1.593 174.657 176.300 -0.084 0.000 1.245 850 M CA -1.229 54.034 55.300 -0.061 0.000 0.871 850 M CB 2.110 34.688 32.600 -0.037 0.000 1.722 850 M HN 0.135 nan 8.290 nan 0.000 0.473 851 D N 1.913 122.267 120.400 -0.078 0.000 2.389 851 D HA 0.605 5.244 4.640 -0.001 0.000 0.247 851 D C -0.545 175.717 176.300 -0.065 0.000 1.128 851 D CA 0.401 54.314 54.000 -0.146 0.000 0.884 851 D CB 1.550 42.226 40.800 -0.206 0.000 1.194 851 D HN 0.779 nan 8.370 nan 0.000 0.441 852 A N 0.824 123.579 122.820 -0.109 0.000 2.430 852 A HA 0.792 5.111 4.320 -0.001 0.000 0.300 852 A C -1.036 176.550 177.584 0.002 0.000 1.124 852 A CA -0.738 51.296 52.037 -0.005 0.000 0.766 852 A CB 1.712 20.696 19.000 -0.026 0.000 1.328 852 A HN 0.527 nan 8.150 nan 0.000 0.424 853 A N 1.141 124.033 122.820 0.121 0.000 2.303 853 A HA 0.674 4.994 4.320 -0.001 0.000 0.320 853 A C -0.647 176.999 177.584 0.103 0.000 1.192 853 A CA -0.384 51.734 52.037 0.135 0.000 0.821 853 A CB 0.254 19.383 19.000 0.215 0.000 1.188 853 A HN 0.620 nan 8.150 nan 0.000 0.492 854 I N 2.065 122.704 120.570 0.114 0.000 2.378 854 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 854 I C 0.031 176.208 176.117 0.100 0.000 0.992 854 I CA -0.385 61.005 61.300 0.150 0.000 1.154 854 I CB 1.487 39.659 38.000 0.287 0.000 1.315 854 I HN 0.694 nan 8.210 nan 0.000 0.448 855 K N 5.996 126.420 120.400 0.040 0.000 2.270 855 K HA 0.413 4.733 4.320 -0.001 0.000 0.255 855 K C -0.511 176.041 176.600 -0.080 0.000 0.936 855 K CA -0.776 55.483 56.287 -0.047 0.000 0.809 855 K CB 2.127 34.561 32.500 -0.110 0.000 1.131 855 K HN 0.536 nan 8.250 nan 0.000 0.427 856 R N 5.253 125.632 120.500 -0.202 0.000 2.215 856 R HA 0.236 4.576 4.340 -0.001 0.000 0.337 856 R C -0.935 175.240 176.300 -0.209 0.000 1.010 856 R CA -0.423 55.442 56.100 -0.391 0.000 0.871 856 R CB 0.467 30.338 30.300 -0.716 0.000 1.134 856 R HN 0.621 nan 8.270 nan 0.000 0.477 857 M N 2.965 122.524 119.600 -0.069 0.000 2.367 857 M HA 0.268 4.748 4.480 -0.001 0.000 0.339 857 M C 0.591 176.995 176.300 0.174 0.000 1.177 857 M CA -0.035 55.279 55.300 0.024 0.000 1.068 857 M CB 1.526 34.131 32.600 0.008 0.000 1.602 857 M HN 0.464 nan 8.290 nan 0.000 0.457 858 K N 1.841 122.333 120.400 0.154 0.000 2.326 858 K HA 0.646 4.966 4.320 -0.001 0.000 0.275 858 K C 0.483 177.072 176.600 -0.019 0.000 1.018 858 K CA 0.406 56.765 56.287 0.119 0.000 0.962 858 K CB -0.732 31.826 32.500 0.096 0.000 0.953 858 K HN 1.049 nan 8.250 nan 0.000 0.475 874 E N -0.679 119.523 120.200 0.003 0.000 2.216 874 E HA 0.285 4.635 4.350 -0.001 0.000 0.192 874 E C 2.183 178.766 176.600 -0.028 0.000 0.973 874 E CA 1.474 57.884 56.400 0.015 0.000 0.851 874 E CB 0.121 29.849 29.700 0.046 0.000 0.804 874 E HN 1.135 nan 8.360 nan 0.000 0.477 875 V N 0.682 120.530 119.914 -0.110 0.000 2.295 875 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 875 V C 3.054 179.082 176.094 -0.110 0.000 1.049 875 V CA 2.325 64.502 62.300 -0.206 0.000 1.024 875 V CB -0.265 31.344 31.823 -0.357 0.000 0.648 875 V HN 0.746 nan 8.190 nan 0.000 0.447 876 L N -1.534 119.655 121.223 -0.057 0.000 2.187 876 L HA -0.193 4.147 4.340 -0.001 0.000 0.213 876 L C 2.404 179.249 176.870 -0.041 0.000 1.100 876 L CA 2.559 57.393 54.840 -0.011 0.000 0.765 876 L CB -2.329 39.764 42.059 0.056 0.000 0.904 876 L HN 0.610 nan 8.230 nan 0.000 0.437 877 C N 0.507 119.786 119.300 -0.034 0.000 2.514 877 C HA 0.191 4.651 4.460 -0.001 0.000 0.289 877 C C 1.228 176.204 174.990 -0.023 0.000 1.458 877 C CA 0.605 59.610 59.018 -0.022 0.000 1.669 877 C CB -2.221 25.544 27.740 0.042 0.000 1.613 877 C HN 0.775 nan 8.230 nan 0.000 0.594 878 K N -0.742 119.620 120.400 -0.064 0.000 2.731 878 K HA 0.503 4.823 4.320 -0.001 0.000 0.257 878 K C -0.131 176.378 176.600 -0.153 0.000 1.032 878 K CA -0.709 55.499 56.287 -0.131 0.000 0.983 878 K CB 1.062 33.410 32.500 -0.254 0.000 1.248 878 K HN -0.080 nan 8.250 nan 0.000 0.484 879 L N 1.538 122.779 121.223 0.030 0.000 3.678 879 L HA -0.333 4.007 4.340 -0.001 0.000 0.054 879 L C 1.848 178.814 176.870 0.160 0.000 4.327 879 L CA 2.693 57.618 54.840 0.142 0.000 0.630 879 L CB -1.577 40.480 42.059 -0.004 0.000 3.502 879 L HN 0.920 nan 8.230 nan 0.000 0.905 880 G N -1.738 107.110 108.800 0.081 0.000 2.532 880 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.222 880 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.222 880 G C 0.996 176.026 174.900 0.217 0.000 1.102 880 G CA 1.216 46.389 45.100 0.123 0.000 0.742 880 G HN 0.746 nan 8.290 nan 0.000 0.577 881 H N -0.593 118.511 119.070 0.057 0.000 2.518 881 H HA -0.034 4.522 4.556 -0.000 0.000 0.292 881 H C 1.050 176.353 175.328 -0.042 0.000 1.068 881 H CA 0.338 56.396 56.048 0.016 0.000 1.275 881 H CB -0.259 29.522 29.762 0.031 0.000 1.375 881 H HN 0.396 nan 8.280 nan 0.000 0.563 882 H N 1.786 120.828 119.070 -0.046 0.000 2.722 882 H HA 0.010 4.565 4.556 -0.001 0.000 0.328 882 H C -1.461 173.802 175.328 -0.108 0.000 1.067 882 H CA -1.875 54.046 56.048 -0.212 0.000 1.447 882 H CB 1.579 31.074 29.762 -0.446 0.000 1.469 882 H HN 0.107 nan 8.280 nan 0.000 0.544 883 P HA -0.091 nan 4.420 nan 0.000 0.225 883 P C -0.176 177.163 177.300 0.064 0.000 1.148 883 P CA 1.072 64.110 63.100 -0.103 0.000 0.779 883 P CB 0.334 31.906 31.700 -0.213 0.000 0.780 884 N N -0.288 118.592 118.700 0.300 0.000 2.321 884 N HA 0.242 4.981 4.740 -0.001 0.000 0.242 884 N C -0.123 175.457 175.510 0.116 0.000 1.141 884 N CA -0.111 53.057 53.050 0.197 0.000 0.864 884 N CB 0.219 38.829 38.487 0.204 0.000 1.100 884 N HN 0.154 nan 8.380 nan 0.000 0.510 885 I N 1.072 121.710 120.570 0.113 0.000 2.468 885 I HA 0.237 4.406 4.170 -0.001 0.000 0.284 885 I C -0.374 175.748 176.117 0.009 0.000 1.038 885 I CA -1.152 60.159 61.300 0.017 0.000 1.083 885 I CB 1.518 39.521 38.000 0.005 0.000 1.223 885 I HN -0.051 nan 8.210 nan 0.000 0.443 886 I N 5.905 126.455 120.570 -0.033 0.000 3.192 886 I HA -0.232 3.938 4.170 -0.001 0.000 0.314 886 I C 0.687 176.824 176.117 0.033 0.000 1.243 886 I CA 0.894 62.190 61.300 -0.007 0.000 1.404 886 I CB -0.515 37.467 38.000 -0.029 0.000 1.374 886 I HN 0.539 nan 8.210 nan 0.000 0.522 887 N N 5.588 124.329 118.700 0.068 0.000 2.525 887 N HA 0.224 4.963 4.740 -0.001 0.000 0.271 887 N C -0.861 174.721 175.510 0.121 0.000 1.194 887 N CA -0.446 52.666 53.050 0.103 0.000 0.964 887 N CB 0.751 39.306 38.487 0.114 0.000 1.126 887 N HN 0.488 nan 8.380 nan 0.000 0.452 888 L N 3.727 125.029 121.223 0.131 0.000 2.305 888 L HA 0.299 4.638 4.340 -0.001 0.000 0.281 888 L C 0.378 177.324 176.870 0.127 0.000 1.085 888 L CA 0.165 55.085 54.840 0.133 0.000 0.813 888 L CB 0.508 42.640 42.059 0.122 0.000 1.157 888 L HN 0.678 nan 8.230 nan 0.000 0.436 889 L N 4.053 125.341 121.223 0.109 0.000 2.445 889 L HA 0.528 4.868 4.340 -0.001 0.000 0.207 889 L C 0.895 177.813 176.870 0.080 0.000 1.053 889 L CA 0.445 55.337 54.840 0.087 0.000 0.841 889 L CB 0.068 42.164 42.059 0.062 0.000 1.074 889 L HN 0.796 nan 8.230 nan 0.000 0.479 890 G N -0.661 108.190 108.800 0.084 0.000 2.547 890 G HA2 0.639 4.598 3.960 -0.001 0.000 0.291 890 G HA3 0.639 4.598 3.960 -0.001 0.000 0.291 890 G C -2.120 172.841 174.900 0.102 0.000 1.471 890 G CA 0.168 45.317 45.100 0.082 0.000 0.798 890 G HN 0.116 nan 8.290 nan 0.000 0.504 891 A N -1.338 121.549 122.820 0.111 0.000 2.515 891 A HA 0.929 5.249 4.320 -0.001 0.000 0.296 891 A C -0.580 177.090 177.584 0.144 0.000 1.094 891 A CA -0.223 51.897 52.037 0.138 0.000 0.718 891 A CB 1.595 20.675 19.000 0.134 0.000 1.307 891 A HN 2.517 nan 8.150 nan 0.000 0.408 892 C N 0.332 119.748 119.300 0.193 0.000 3.050 892 C HA 0.741 5.201 4.460 -0.001 0.000 0.416 892 C C -0.220 174.924 174.990 0.258 0.000 0.994 892 C CA 0.569 59.704 59.018 0.195 0.000 1.222 892 C CB 0.338 28.185 27.740 0.178 0.000 1.612 892 C HN 1.765 nan 8.230 nan 0.000 0.550 893 E N 3.745 124.064 120.200 0.197 0.000 2.316 893 E HA 0.547 4.896 4.350 -0.001 0.000 0.275 893 E C -0.555 176.144 176.600 0.165 0.000 1.029 893 E CA 0.023 56.539 56.400 0.193 0.000 0.871 893 E CB 0.775 30.539 29.700 0.108 0.000 1.022 893 E HN 1.060 nan 8.360 nan 0.000 0.418 894 H N 2.058 121.146 119.070 0.030 0.000 3.083 894 H HA 0.360 4.916 4.556 -0.000 0.000 0.339 894 H C -0.427 174.835 175.328 -0.110 0.000 1.020 894 H CA -0.564 55.328 56.048 -0.260 0.000 1.360 894 H CB 0.569 29.793 29.762 -0.897 0.000 1.811 894 H HN 0.752 nan 8.280 nan 0.000 0.493 895 R N 2.926 123.056 120.500 -0.616 0.000 3.038 895 R HA -0.236 4.104 4.340 -0.001 0.000 0.242 895 R C 1.035 177.307 176.300 -0.047 0.000 0.866 895 R CA 1.185 57.078 56.100 -0.344 0.000 0.601 895 R CB -1.567 28.489 30.300 -0.406 0.000 1.107 895 R HN 1.084 nan 8.270 nan 0.000 0.492 896 G N -1.913 106.846 108.800 -0.069 0.000 2.179 896 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.260 896 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.260 896 G C -0.238 174.529 174.900 -0.222 0.000 0.977 896 G CA 0.499 45.514 45.100 -0.142 0.000 0.641 896 G HN 0.460 nan 8.290 nan 0.000 0.533 897 Y N -1.433 118.922 120.300 0.091 0.000 2.562 897 Y HA 0.713 5.263 4.550 -0.000 0.000 0.343 897 Y C 0.121 176.168 175.900 0.245 0.000 1.025 897 Y CA -1.157 57.020 58.100 0.128 0.000 1.082 897 Y CB 1.858 40.373 38.460 0.091 0.000 1.264 897 Y HN 0.252 nan 8.280 nan 0.000 0.478 898 L N 2.871 124.306 121.223 0.353 0.000 2.298 898 L HA 0.502 4.842 4.340 -0.001 0.000 0.284 898 L C -1.907 175.176 176.870 0.355 0.000 1.013 898 L CA -0.489 54.552 54.840 0.335 0.000 0.824 898 L CB 0.109 42.276 42.059 0.180 0.000 1.221 898 L HN 0.504 nan 8.230 nan 0.000 0.418 899 Y N 5.457 125.884 120.300 0.212 0.000 2.328 899 Y HA 0.491 5.041 4.550 -0.001 0.000 0.337 899 Y C -0.346 175.639 175.900 0.141 0.000 1.008 899 Y CA -1.009 57.211 58.100 0.201 0.000 1.129 899 Y CB 1.752 40.404 38.460 0.319 0.000 1.185 899 Y HN 0.493 nan 8.280 nan 0.000 0.476 900 L N 4.259 125.606 121.223 0.206 0.000 2.277 900 L HA 0.670 5.010 4.340 -0.001 0.000 0.284 900 L C -0.329 176.607 176.870 0.109 0.000 1.028 900 L CA -0.534 54.381 54.840 0.125 0.000 0.835 900 L CB 0.433 42.516 42.059 0.041 0.000 1.215 900 L HN 0.666 nan 8.230 nan 0.000 0.425 901 A N 7.334 130.220 122.820 0.111 0.000 2.276 901 A HA 0.681 5.001 4.320 -0.001 0.000 0.300 901 A C -0.312 177.328 177.584 0.094 0.000 1.235 901 A CA -0.491 51.599 52.037 0.089 0.000 0.867 901 A CB -0.019 19.015 19.000 0.056 0.000 1.137 901 A HN 0.827 nan 8.150 nan 0.000 0.527 902 I N -0.395 120.239 120.570 0.106 0.000 2.892 902 I HA 0.585 4.755 4.170 -0.001 0.000 0.306 902 I C 0.051 176.247 176.117 0.131 0.000 1.078 902 I CA -0.948 60.432 61.300 0.134 0.000 1.032 902 I CB 1.804 39.922 38.000 0.197 0.000 1.229 902 I HN 0.777 nan 8.210 nan 0.000 0.435 903 E N 2.936 123.207 120.200 0.117 0.000 2.608 903 E HA -0.145 4.205 4.350 -0.001 0.000 0.259 903 E C -1.666 175.008 176.600 0.123 0.000 0.951 903 E CA 0.088 56.547 56.400 0.099 0.000 0.945 903 E CB 0.414 30.153 29.700 0.064 0.000 0.916 903 E HN 0.565 nan 8.360 nan 0.000 0.477 904 Y N 3.658 123.951 120.300 -0.013 0.000 2.316 904 Y HA 0.418 4.968 4.550 -0.001 0.000 0.331 904 Y C -0.537 175.322 175.900 -0.068 0.000 1.083 904 Y CA -0.665 57.416 58.100 -0.033 0.000 1.206 904 Y CB 1.090 39.520 38.460 -0.050 0.000 1.195 904 Y HN 0.542 nan 8.280 nan 0.000 0.497 905 A N 8.917 131.293 122.820 -0.740 0.000 2.341 905 A HA 0.426 4.746 4.320 -0.001 0.000 0.326 905 A C -2.007 174.929 177.584 -1.081 0.000 1.402 905 A CA -1.648 49.981 52.037 -0.679 0.000 0.957 905 A CB 0.217 19.001 19.000 -0.359 0.000 1.151 905 A HN 0.755 nan 8.150 nan 0.000 0.533 906 P HA -0.158 nan 4.420 nan 0.000 0.218 906 P C 0.421 177.264 177.300 -0.761 0.000 1.146 906 P CA 1.523 64.077 63.100 -0.910 0.000 0.813 906 P CB 0.109 31.136 31.700 -1.122 0.000 0.778 907 H N -2.308 116.591 119.070 -0.286 0.000 2.575 907 H HA 0.429 4.985 4.556 -0.001 0.000 0.256 907 H C 1.248 176.490 175.328 -0.143 0.000 1.162 907 H CA 0.360 56.298 56.048 -0.183 0.000 0.969 907 H CB 0.052 29.618 29.762 -0.327 0.000 1.796 907 H HN 0.072 nan 8.280 nan 0.000 0.607 908 G N 2.356 111.114 108.800 -0.070 0.000 2.782 908 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.228 908 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.228 908 G C 0.003 174.876 174.900 -0.045 0.000 1.372 908 G CA -0.362 44.723 45.100 -0.025 0.000 0.862 908 G HN 0.621 nan 8.290 nan 0.000 0.547 909 N N -0.691 117.999 118.700 -0.015 0.000 2.453 909 N HA 0.362 5.102 4.740 -0.001 0.000 0.253 909 N C 1.418 176.916 175.510 -0.020 0.000 1.252 909 N CA 0.140 53.174 53.050 -0.027 0.000 0.917 909 N CB 0.779 39.257 38.487 -0.014 0.000 1.117 909 N HN 1.075 nan 8.380 nan 0.000 0.442 910 L N 1.267 122.453 121.223 -0.062 0.000 2.083 910 L HA -0.016 4.324 4.340 -0.001 0.000 0.209 910 L C 1.735 178.600 176.870 -0.008 0.000 1.083 910 L CA 1.366 56.152 54.840 -0.090 0.000 0.752 910 L CB -1.068 40.894 42.059 -0.162 0.000 0.899 910 L HN 0.817 nan 8.230 nan 0.000 0.433 911 L N -0.498 120.727 121.223 0.004 0.000 2.017 911 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 911 L C 2.041 178.929 176.870 0.030 0.000 1.073 911 L CA 1.952 56.807 54.840 0.026 0.000 0.745 911 L CB -0.856 41.228 42.059 0.041 0.000 0.894 911 L HN 0.299 nan 8.230 nan 0.000 0.432 912 D N -1.047 119.381 120.400 0.046 0.000 2.097 912 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 912 D C 2.008 178.346 176.300 0.064 0.000 0.989 912 D CA 1.398 55.427 54.000 0.049 0.000 0.827 912 D CB -0.456 40.383 40.800 0.064 0.000 0.966 912 D HN 0.324 nan 8.370 nan 0.000 0.456 913 F N 1.451 121.365 119.950 -0.060 0.000 2.063 913 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 913 F C 2.181 177.927 175.800 -0.090 0.000 1.109 913 F CA 1.268 59.226 58.000 -0.069 0.000 1.212 913 F CB -0.525 38.414 39.000 -0.101 0.000 0.973 913 F HN -0.086 nan 8.300 nan 0.000 0.480 914 L N -0.412 120.770 121.223 -0.068 0.000 2.042 914 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 914 L C 2.717 179.471 176.870 -0.193 0.000 1.076 914 L CA 1.667 56.415 54.840 -0.153 0.000 0.749 914 L CB -0.570 41.448 42.059 -0.069 0.000 0.893 914 L HN 0.080 nan 8.230 nan 0.000 0.432 915 R N -0.173 120.244 120.500 -0.139 0.000 2.075 915 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 915 R C 2.228 178.421 176.300 -0.179 0.000 1.126 915 R CA 0.987 56.996 56.100 -0.151 0.000 0.963 915 R CB -0.051 30.199 30.300 -0.084 0.000 0.858 915 R HN 0.298 nan 8.270 nan 0.000 0.435 916 K N 0.267 120.564 120.400 -0.172 0.000 2.362 916 K HA -0.069 4.250 4.320 -0.001 0.000 0.200 916 K C 1.929 178.376 176.600 -0.255 0.000 1.046 916 K CA 1.354 57.534 56.287 -0.179 0.000 0.952 916 K CB 0.005 32.423 32.500 -0.138 0.000 0.753 916 K HN 0.142 nan 8.250 nan 0.000 0.466 917 S N 0.877 116.381 115.700 -0.327 0.000 2.522 917 S HA -0.027 4.442 4.470 -0.001 0.000 0.227 917 S C 0.856 175.323 174.600 -0.221 0.000 0.986 917 S CA -0.076 57.928 58.200 -0.328 0.000 0.929 917 S CB -0.034 62.949 63.200 -0.363 0.000 0.769 917 S HN 0.138 nan 8.310 nan 0.000 0.529 918 R N 1.327 121.691 120.500 -0.227 0.000 2.488 918 R HA 0.173 4.513 4.340 -0.001 0.000 0.306 918 R C 0.901 177.196 176.300 -0.009 0.000 1.271 918 R CA -0.021 55.949 56.100 -0.218 0.000 1.022 918 R CB 0.332 30.308 30.300 -0.539 0.000 1.054 918 R HN 0.244 nan 8.270 nan 0.000 0.500 919 V N 4.111 124.060 119.914 0.059 0.000 2.788 919 V HA -0.147 3.973 4.120 -0.001 0.000 0.251 919 V C 1.687 177.839 176.094 0.096 0.000 1.068 919 V CA 1.134 63.447 62.300 0.021 0.000 1.090 919 V CB -0.054 31.769 31.823 -0.000 0.000 0.710 919 V HN 0.617 nan 8.190 nan 0.000 0.467 920 L N 0.943 122.262 121.223 0.159 0.000 2.263 920 L HA -0.151 4.189 4.340 -0.001 0.000 0.216 920 L C 2.273 179.223 176.870 0.133 0.000 1.111 920 L CA 2.520 57.417 54.840 0.095 0.000 0.773 920 L CB -0.714 41.311 42.059 -0.057 0.000 0.906 920 L HN 0.764 nan 8.230 nan 0.000 0.439 921 E N -2.636 117.679 120.200 0.192 0.000 2.399 921 E HA -0.040 4.310 4.350 -0.001 0.000 0.205 921 E C 1.698 178.335 176.600 0.062 0.000 0.906 921 E CA 0.868 57.352 56.400 0.140 0.000 0.998 921 E CB -0.180 29.637 29.700 0.194 0.000 1.002 921 E HN 0.300 nan 8.360 nan 0.000 0.501 922 T N -3.028 111.545 114.554 0.032 0.000 3.014 922 T HA 0.164 4.514 4.350 -0.001 0.000 0.250 922 T C 0.264 174.955 174.700 -0.014 0.000 1.060 922 T CA 0.384 62.479 62.100 -0.009 0.000 1.040 922 T CB 0.158 68.993 68.868 -0.055 0.000 0.971 922 T HN 0.055 nan 8.240 nan 0.000 0.497 923 D N 1.059 121.461 120.400 0.004 0.000 3.361 923 D HA 0.283 4.923 4.640 -0.001 0.000 0.246 923 D C -2.585 173.769 176.300 0.090 0.000 1.395 923 D CA -1.367 52.648 54.000 0.026 0.000 0.839 923 D CB 1.118 41.895 40.800 -0.038 0.000 1.469 923 D HN -0.008 nan 8.370 nan 0.000 0.636 924 P HA 0.005 nan 4.420 nan 0.000 0.221 924 P C 1.374 178.713 177.300 0.065 0.000 1.150 924 P CA 0.933 64.071 63.100 0.064 0.000 0.800 924 P CB 0.300 32.023 31.700 0.038 0.000 0.787 925 A N -0.445 122.416 122.820 0.069 0.000 1.892 925 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 925 A C 2.151 179.774 177.584 0.064 0.000 1.188 925 A CA 1.666 53.734 52.037 0.052 0.000 0.631 925 A CB -1.896 17.136 19.000 0.053 0.000 0.822 925 A HN 0.203 nan 8.150 nan 0.000 0.447 926 F N 0.738 120.669 119.950 -0.031 0.000 2.102 926 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 926 F C 2.585 178.352 175.800 -0.055 0.000 1.105 926 F CA 1.483 59.459 58.000 -0.039 0.000 1.239 926 F CB -0.344 38.634 39.000 -0.038 0.000 0.991 926 F HN 0.272 nan 8.300 nan 0.000 0.474 927 A N 0.935 123.920 122.820 0.275 0.000 1.892 927 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 927 A C 2.195 179.754 177.584 -0.042 0.000 1.188 927 A CA 2.064 54.179 52.037 0.131 0.000 0.631 927 A CB -1.047 17.995 19.000 0.070 0.000 0.822 927 A HN 0.460 nan 8.150 nan 0.000 0.447 928 I N -0.426 120.114 120.570 -0.050 0.000 2.193 928 I HA -0.180 3.990 4.170 -0.001 0.000 0.240 928 I C 3.026 179.071 176.117 -0.119 0.000 1.084 928 I CA 1.343 62.595 61.300 -0.079 0.000 1.365 928 I CB -1.657 36.313 38.000 -0.050 0.000 1.064 928 I HN 0.371 nan 8.210 nan 0.000 0.410 929 A N 1.127 123.858 122.820 -0.148 0.000 1.917 929 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 929 A C 1.875 179.310 177.584 -0.247 0.000 1.182 929 A CA 1.991 53.913 52.037 -0.191 0.000 0.633 929 A CB -0.695 18.167 19.000 -0.230 0.000 0.819 929 A HN 0.511 nan 8.150 nan 0.000 0.448 930 N N -0.496 117.993 118.700 -0.351 0.000 2.270 930 N HA 0.078 4.818 4.740 -0.001 0.000 0.198 930 N C -0.075 175.306 175.510 -0.215 0.000 1.117 930 N CA 0.781 53.626 53.050 -0.341 0.000 0.845 930 N CB 0.339 38.472 38.487 -0.590 0.000 0.980 930 N HN 0.325 nan 8.380 nan 0.000 0.486 931 S N -0.205 115.386 115.700 -0.182 0.000 3.521 931 S HA -0.155 4.314 4.470 -0.001 0.000 0.328 931 S C 0.239 174.701 174.600 -0.231 0.000 1.165 931 S CA 1.027 59.119 58.200 -0.180 0.000 0.941 931 S CB -1.436 61.666 63.200 -0.164 0.000 0.951 931 S HN 0.451 nan 8.310 nan 0.000 0.539 932 T N -0.762 113.673 114.554 -0.198 0.000 2.893 932 T HA 0.723 5.072 4.350 -0.001 0.000 0.291 932 T C 0.808 175.364 174.700 -0.240 0.000 1.028 932 T CA 0.109 62.081 62.100 -0.214 0.000 0.995 932 T CB 1.682 70.497 68.868 -0.090 0.000 1.051 932 T HN 0.282 nan 8.240 nan 0.000 0.470 933 A N 2.334 124.909 122.820 -0.409 0.000 2.115 933 A HA 0.523 4.843 4.320 -0.001 0.000 0.211 933 A C 1.023 178.564 177.584 -0.072 0.000 1.169 933 A CA 0.148 51.933 52.037 -0.419 0.000 0.787 933 A CB 0.123 18.351 19.000 -1.288 0.000 0.858 933 A HN 0.597 nan 8.150 nan 0.000 0.474 934 S N -1.562 114.084 115.700 -0.090 0.000 2.570 934 S HA 0.409 4.879 4.470 -0.001 0.000 0.286 934 S C 1.115 175.687 174.600 -0.048 0.000 1.099 934 S CA 0.259 58.427 58.200 -0.053 0.000 0.913 934 S CB 1.514 64.687 63.200 -0.045 0.000 1.085 934 S HN 0.500 nan 8.310 nan 0.000 0.480 935 T N 1.591 116.075 114.554 -0.117 0.000 3.051 935 T HA 0.186 4.536 4.350 -0.001 0.000 0.269 935 T C 0.706 175.345 174.700 -0.102 0.000 1.127 935 T CA 0.651 62.669 62.100 -0.136 0.000 1.107 935 T CB -0.451 68.245 68.868 -0.287 0.000 0.898 935 T HN 0.402 nan 8.240 nan 0.000 0.517 936 L N 2.084 123.254 121.223 -0.089 0.000 2.360 936 L HA 0.540 4.879 4.340 -0.001 0.000 0.271 936 L C 0.575 177.441 176.870 -0.007 0.000 1.057 936 L CA -0.950 53.869 54.840 -0.034 0.000 0.803 936 L CB 1.654 43.725 42.059 0.019 0.000 1.207 936 L HN 0.276 nan 8.230 nan 0.000 0.445 937 S N -0.273 115.429 115.700 0.004 0.000 2.638 937 S HA 0.187 4.656 4.470 -0.001 0.000 0.298 937 S C 0.918 175.530 174.600 0.021 0.000 1.111 937 S CA -0.112 58.091 58.200 0.005 0.000 1.027 937 S CB 1.776 64.975 63.200 -0.002 0.000 1.064 937 S HN 0.653 nan 8.310 nan 0.000 0.525 938 S N 0.935 116.650 115.700 0.025 0.000 2.372 938 S HA -0.213 4.257 4.470 -0.001 0.000 0.227 938 S C 1.875 176.483 174.600 0.014 0.000 1.044 938 S CA 1.768 59.993 58.200 0.042 0.000 1.050 938 S CB -0.761 62.475 63.200 0.059 0.000 0.901 938 S HN 0.751 nan 8.310 nan 0.000 0.447 939 Q N 0.492 120.288 119.800 -0.007 0.000 2.096 939 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 939 Q C 2.407 178.342 176.000 -0.107 0.000 0.982 939 Q CA 1.643 57.400 55.803 -0.077 0.000 0.850 939 Q CB -0.456 28.268 28.738 -0.024 0.000 0.901 939 Q HN 0.763 nan 8.270 nan 0.000 0.422 940 Q N -0.128 119.652 119.800 -0.035 0.000 2.172 940 Q HA -0.029 4.311 4.340 -0.001 0.000 0.200 940 Q C 2.290 178.187 176.000 -0.171 0.000 0.964 940 Q CA 0.603 56.345 55.803 -0.102 0.000 0.855 940 Q CB 0.029 28.709 28.738 -0.096 0.000 0.918 940 Q HN 0.336 nan 8.270 nan 0.000 0.444 941 L N 0.371 121.607 121.223 0.022 0.000 2.056 941 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 941 L C 2.295 179.241 176.870 0.127 0.000 1.078 941 L CA 0.883 55.832 54.840 0.181 0.000 0.749 941 L CB -0.301 41.842 42.059 0.139 0.000 0.901 941 L HN 0.249 nan 8.230 nan 0.000 0.433 942 L N -1.150 120.072 121.223 -0.001 0.000 2.046 942 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 942 L C 2.456 179.310 176.870 -0.026 0.000 1.077 942 L CA 1.362 56.178 54.840 -0.041 0.000 0.747 942 L CB -0.710 41.262 42.059 -0.146 0.000 0.896 942 L HN 0.323 nan 8.230 nan 0.000 0.432 943 H N -1.216 117.821 119.070 -0.056 0.000 2.457 943 H HA -0.165 4.391 4.556 -0.001 0.000 0.297 943 H C 2.134 177.453 175.328 -0.015 0.000 1.092 943 H CA 1.509 57.506 56.048 -0.086 0.000 1.309 943 H CB -0.018 29.623 29.762 -0.202 0.000 1.382 943 H HN 0.240 nan 8.280 nan 0.000 0.535 944 F N -0.002 120.065 119.950 0.195 0.000 2.146 944 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 944 F C 2.686 178.575 175.800 0.149 0.000 1.096 944 F CA 0.289 58.379 58.000 0.150 0.000 1.275 944 F CB -0.117 38.960 39.000 0.128 0.000 1.008 944 F HN 0.215 nan 8.300 nan 0.000 0.480 945 A N 0.389 123.398 122.820 0.316 0.000 1.858 945 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 945 A C 2.382 180.156 177.584 0.318 0.000 1.190 945 A CA 1.790 53.999 52.037 0.287 0.000 0.617 945 A CB -1.337 17.786 19.000 0.206 0.000 0.827 945 A HN 0.316 nan 8.150 nan 0.000 0.443 946 A N -0.065 122.887 122.820 0.220 0.000 1.892 946 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 946 A C 1.818 179.518 177.584 0.195 0.000 1.188 946 A CA 2.141 54.288 52.037 0.183 0.000 0.631 946 A CB -0.771 18.328 19.000 0.165 0.000 0.822 946 A HN 0.482 nan 8.150 nan 0.000 0.447 947 D N -0.358 120.172 120.400 0.216 0.000 2.092 947 D HA -0.125 4.515 4.640 -0.001 0.000 0.193 947 D C 2.096 178.504 176.300 0.181 0.000 0.994 947 D CA 1.750 55.866 54.000 0.194 0.000 0.828 947 D CB -0.422 40.515 40.800 0.228 0.000 0.963 947 D HN 0.243 nan 8.370 nan 0.000 0.450 948 V N 1.196 121.245 119.914 0.225 0.000 2.453 948 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 948 V C 2.505 178.676 176.094 0.129 0.000 1.048 948 V CA 1.481 63.898 62.300 0.196 0.000 1.049 948 V CB -0.840 31.157 31.823 0.291 0.000 0.672 948 V HN 0.158 nan 8.190 nan 0.000 0.457 949 A N 0.362 123.296 122.820 0.191 0.000 1.873 949 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 949 A C 2.423 179.995 177.584 -0.019 0.000 1.193 949 A CA 2.407 54.452 52.037 0.012 0.000 0.629 949 A CB -0.644 18.390 19.000 0.057 0.000 0.826 949 A HN 0.465 nan 8.150 nan 0.000 0.447 950 R N -0.924 119.611 120.500 0.058 0.000 2.080 950 R HA -0.146 4.194 4.340 -0.001 0.000 0.236 950 R C 2.358 178.656 176.300 -0.003 0.000 1.137 950 R CA 1.714 57.865 56.100 0.085 0.000 0.943 950 R CB -0.784 29.613 30.300 0.162 0.000 0.846 950 R HN 0.508 nan 8.270 nan 0.000 0.431 951 G N 0.614 109.380 108.800 -0.057 0.000 2.446 951 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 951 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 951 G C 1.319 176.063 174.900 -0.261 0.000 1.168 951 G CA 0.770 45.725 45.100 -0.241 0.000 0.771 951 G HN 0.164 nan 8.290 nan 0.000 0.551 952 M N 0.880 120.252 119.600 -0.381 0.000 2.086 952 M HA -0.013 4.466 4.480 -0.001 0.000 0.261 952 M C 2.032 177.994 176.300 -0.564 0.000 1.067 952 M CA 1.440 56.303 55.300 -0.727 0.000 1.116 952 M CB -1.149 30.387 32.600 -1.774 0.000 1.348 952 M HN 0.345 nan 8.290 nan 0.000 0.407 953 D N -0.529 119.672 120.400 -0.332 0.000 2.108 953 D HA -0.280 4.359 4.640 -0.001 0.000 0.190 953 D C 2.032 178.356 176.300 0.040 0.000 0.995 953 D CA 1.789 55.793 54.000 0.007 0.000 0.834 953 D CB -0.477 40.386 40.800 0.105 0.000 0.967 953 D HN 0.366 nan 8.370 nan 0.000 0.446 954 Y N 0.511 120.751 120.300 -0.099 0.000 2.139 954 Y HA -0.216 4.334 4.550 -0.001 0.000 0.282 954 Y C 2.079 177.948 175.900 -0.052 0.000 1.179 954 Y CA 1.681 59.729 58.100 -0.087 0.000 1.161 954 Y CB -0.333 37.987 38.460 -0.233 0.000 0.970 954 Y HN 0.120 nan 8.280 nan 0.000 0.511 955 L N -0.726 120.410 121.223 -0.145 0.000 2.023 955 L HA -0.196 4.143 4.340 -0.001 0.000 0.205 955 L C 2.809 179.706 176.870 0.045 0.000 1.073 955 L CA 1.571 56.363 54.840 -0.080 0.000 0.745 955 L CB -1.028 41.001 42.059 -0.050 0.000 0.900 955 L HN 0.370 nan 8.230 nan 0.000 0.435 956 S N -0.610 115.101 115.700 0.018 0.000 2.402 956 S HA -0.292 4.177 4.470 -0.001 0.000 0.233 956 S C 1.802 176.432 174.600 0.049 0.000 1.030 956 S CA 1.323 59.579 58.200 0.093 0.000 1.003 956 S CB -0.441 62.885 63.200 0.211 0.000 0.813 956 S HN 0.470 nan 8.310 nan 0.000 0.477 957 Q N 0.504 120.313 119.800 0.015 0.000 2.435 957 Q HA 0.132 4.472 4.340 -0.001 0.000 0.207 957 Q C 1.118 177.075 176.000 -0.071 0.000 0.956 957 Q CA 0.634 56.430 55.803 -0.011 0.000 0.917 957 Q CB 0.023 28.768 28.738 0.011 0.000 0.997 957 Q HN 0.593 nan 8.270 nan 0.000 0.497 958 K N 0.556 120.890 120.400 -0.111 0.000 2.500 958 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 958 K C -0.280 176.105 176.600 -0.360 0.000 1.034 958 K CA 0.048 56.235 56.287 -0.166 0.000 1.179 958 K CB 0.816 33.259 32.500 -0.095 0.000 0.884 958 K HN 0.054 nan 8.250 nan 0.000 0.493 959 Q N -1.204 118.455 119.800 -0.234 0.000 2.493 959 Q HA -0.185 4.155 4.340 -0.001 0.000 0.260 959 Q C -0.488 175.307 176.000 -0.341 0.000 0.905 959 Q CA 1.111 56.756 55.803 -0.263 0.000 1.140 959 Q CB -2.836 25.721 28.738 -0.302 0.000 1.435 959 Q HN 0.308 nan 8.270 nan 0.000 0.581 960 F N 0.419 120.348 119.950 -0.035 0.000 2.379 960 F HA 0.553 5.080 4.527 -0.001 0.000 0.332 960 F C 1.203 177.018 175.800 0.026 0.000 1.096 960 F CA -0.747 57.238 58.000 -0.025 0.000 1.105 960 F CB 0.939 39.899 39.000 -0.067 0.000 1.189 960 F HN -0.094 nan 8.300 nan 0.000 0.515 961 I N 3.085 123.802 120.570 0.245 0.000 2.411 961 I HA 0.142 4.312 4.170 -0.001 0.000 0.284 961 I C 0.795 177.024 176.117 0.186 0.000 1.012 961 I CA -0.475 60.951 61.300 0.211 0.000 1.119 961 I CB 1.396 39.504 38.000 0.179 0.000 1.261 961 I HN 0.724 nan 8.210 nan 0.000 0.448 962 H N 7.284 126.417 119.070 0.106 0.000 2.276 962 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 962 H C 0.906 176.250 175.328 0.027 0.000 1.073 962 H CA 2.113 58.188 56.048 0.046 0.000 1.311 962 H CB 0.464 30.255 29.762 0.048 0.000 1.379 962 H HN 0.604 nan 8.280 nan 0.000 0.494 963 R N -1.375 119.315 120.500 0.318 0.000 3.840 963 R HA -0.137 4.203 4.340 -0.001 0.000 0.464 963 R C -0.025 176.404 176.300 0.216 0.000 0.986 963 R CA 0.986 57.190 56.100 0.174 0.000 1.305 963 R CB -1.620 28.545 30.300 -0.225 0.000 1.950 963 R HN 0.338 nan 8.270 nan 0.000 0.526 964 N N 0.460 119.418 118.700 0.430 0.000 2.390 964 N HA 0.192 4.932 4.740 -0.001 0.000 0.259 964 N C -0.516 175.053 175.510 0.098 0.000 1.395 964 N CA -0.153 53.053 53.050 0.261 0.000 0.852 964 N CB 0.670 39.270 38.487 0.189 0.000 1.371 964 N HN 0.093 nan 8.380 nan 0.000 0.491 965 L N 1.755 122.953 121.223 -0.042 0.000 2.534 965 L HA 0.345 4.684 4.340 -0.001 0.000 0.271 965 L C 0.401 177.237 176.870 -0.057 0.000 1.178 965 L CA 0.368 55.101 54.840 -0.178 0.000 0.907 965 L CB 0.325 42.366 42.059 -0.031 0.000 1.164 965 L HN 0.100 nan 8.230 nan 0.000 0.482 966 A N 2.615 125.337 122.820 -0.164 0.000 2.599 966 A HA 0.621 4.941 4.320 -0.001 0.000 0.294 966 A C 0.229 177.730 177.584 -0.140 0.000 1.055 966 A CA 0.052 51.901 52.037 -0.315 0.000 0.683 966 A CB 0.770 19.165 19.000 -1.009 0.000 1.278 966 A HN 0.703 nan 8.150 nan 0.000 0.412 967 A N 1.241 124.053 122.820 -0.012 0.000 1.883 967 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 967 A C 1.967 179.524 177.584 -0.045 0.000 1.186 967 A CA 2.144 54.188 52.037 0.011 0.000 0.624 967 A CB -0.663 18.387 19.000 0.083 0.000 0.822 967 A HN 1.290 nan 8.150 nan 0.000 0.444 968 R N -0.879 119.571 120.500 -0.084 0.000 2.303 968 R HA -0.079 4.260 4.340 -0.001 0.000 0.225 968 R C 0.311 176.566 176.300 -0.075 0.000 1.114 968 R CA 1.662 57.716 56.100 -0.077 0.000 1.007 968 R CB -0.471 29.764 30.300 -0.109 0.000 0.861 968 R HN 0.361 nan 8.270 nan 0.000 0.471 969 N N 0.188 118.835 118.700 -0.089 0.000 2.203 969 N HA 0.175 4.915 4.740 -0.001 0.000 0.207 969 N C -0.795 174.708 175.510 -0.012 0.000 1.130 969 N CA 0.065 53.090 53.050 -0.041 0.000 0.861 969 N CB 0.617 39.084 38.487 -0.032 0.000 1.005 969 N HN 0.107 nan 8.380 nan 0.000 0.507 970 I N 1.352 121.903 120.570 -0.032 0.000 2.474 970 I HA 0.367 4.537 4.170 -0.001 0.000 0.294 970 I C 0.087 176.174 176.117 -0.049 0.000 1.005 970 I CA -0.823 60.460 61.300 -0.029 0.000 1.113 970 I CB 1.646 39.629 38.000 -0.028 0.000 1.289 970 I HN -0.219 nan 8.210 nan 0.000 0.436 971 L N 5.510 126.704 121.223 -0.050 0.000 2.334 971 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 971 L C -0.292 176.521 176.870 -0.095 0.000 1.036 971 L CA -0.949 53.844 54.840 -0.078 0.000 0.807 971 L CB 1.930 43.945 42.059 -0.074 0.000 1.231 971 L HN 0.185 nan 8.230 nan 0.000 0.438 972 V N 2.296 122.120 119.914 -0.151 0.000 2.348 972 V HA 0.487 4.606 4.120 -0.001 0.000 0.270 972 V C 0.724 176.747 176.094 -0.117 0.000 1.037 972 V CA -0.297 61.904 62.300 -0.164 0.000 0.872 972 V CB 0.670 32.235 31.823 -0.431 0.000 1.002 972 V HN 0.908 nan 8.190 nan 0.000 0.464 973 G N 3.289 112.050 108.800 -0.064 0.000 2.671 973 G HA2 0.506 4.466 3.960 -0.001 0.000 0.275 973 G HA3 0.506 4.466 3.960 -0.001 0.000 0.275 973 G C -0.351 174.474 174.900 -0.125 0.000 1.368 973 G CA -0.545 44.480 45.100 -0.125 0.000 1.044 973 G HN 0.619 nan 8.290 nan 0.000 0.543 974 E N -0.824 119.283 120.200 -0.154 0.000 2.436 974 E HA 0.029 4.379 4.350 -0.001 0.000 0.262 974 E C 0.821 177.345 176.600 -0.126 0.000 1.063 974 E CA 0.705 57.007 56.400 -0.162 0.000 0.944 974 E CB 0.099 29.733 29.700 -0.110 0.000 0.950 974 E HN 0.581 nan 8.360 nan 0.000 0.444 975 N N 2.110 120.710 118.700 -0.166 0.000 2.693 975 N HA -0.312 4.428 4.740 -0.001 0.000 0.249 975 N C -0.995 174.538 175.510 0.038 0.000 1.119 975 N CA 0.710 53.712 53.050 -0.079 0.000 0.717 975 N CB -1.062 37.418 38.487 -0.011 0.000 1.071 975 N HN 0.626 nan 8.380 nan 0.000 0.555 976 Y N -3.942 116.400 120.300 0.070 0.000 3.305 976 Y HA -0.240 4.309 4.550 -0.001 0.000 0.212 976 Y C -0.331 175.643 175.900 0.124 0.000 1.248 976 Y CA 0.396 58.530 58.100 0.057 0.000 1.359 976 Y CB -1.975 36.502 38.460 0.028 0.000 1.407 976 Y HN -0.029 nan 8.280 nan 0.000 0.572 977 V N 0.330 120.339 119.914 0.159 0.000 2.398 977 V HA 0.739 4.858 4.120 -0.001 0.000 0.286 977 V C 0.584 176.776 176.094 0.163 0.000 1.026 977 V CA -0.617 61.762 62.300 0.132 0.000 0.868 977 V CB 1.667 33.514 31.823 0.039 0.000 0.982 977 V HN 0.425 nan 8.190 nan 0.000 0.443 978 A N 5.508 128.479 122.820 0.251 0.000 2.366 978 A HA 0.620 4.939 4.320 -0.001 0.000 0.272 978 A C 0.015 177.662 177.584 0.106 0.000 1.135 978 A CA -0.297 51.857 52.037 0.196 0.000 0.804 978 A CB 0.192 19.373 19.000 0.303 0.000 1.064 978 A HN 0.837 nan 8.150 nan 0.000 0.499 979 K N 2.173 122.599 120.400 0.043 0.000 2.324 979 K HA 0.582 4.902 4.320 -0.001 0.000 0.253 979 K C -0.996 175.602 176.600 -0.004 0.000 0.932 979 K CA -0.317 55.983 56.287 0.021 0.000 0.799 979 K CB 2.161 34.660 32.500 -0.002 0.000 1.154 979 K HN 0.687 nan 8.250 nan 0.000 0.425 980 I N 1.776 122.338 120.570 -0.013 0.000 2.612 980 I HA 0.249 4.418 4.170 -0.001 0.000 0.295 980 I C 0.134 176.175 176.117 -0.126 0.000 1.011 980 I CA -0.533 60.750 61.300 -0.029 0.000 1.326 980 I CB 1.527 39.519 38.000 -0.013 0.000 1.427 980 I HN 0.614 nan 8.210 nan 0.000 0.537 981 A N 3.362 126.068 122.820 -0.191 0.000 2.269 981 A HA 0.283 4.603 4.320 -0.001 0.000 0.302 981 A C 0.201 177.369 177.584 -0.693 0.000 1.266 981 A CA -0.666 51.040 52.037 -0.552 0.000 0.894 981 A CB 0.038 18.734 19.000 -0.506 0.000 1.147 981 A HN 0.774 nan 8.150 nan 0.000 0.537 982 D N 1.657 121.571 120.400 -0.810 0.000 2.319 982 D HA 0.061 4.701 4.640 -0.001 0.000 0.230 982 D C -0.231 175.763 176.300 -0.511 0.000 1.094 982 D CA -0.063 53.581 54.000 -0.593 0.000 0.856 982 D CB -0.611 39.943 40.800 -0.411 0.000 0.915 982 D HN 0.416 nan 8.370 nan 0.000 0.517 983 F N 0.491 120.345 119.950 -0.160 0.000 2.375 983 F HA 0.504 5.031 4.527 -0.001 0.000 0.333 983 F C 1.767 177.483 175.800 -0.141 0.000 1.104 983 F CA -0.913 57.012 58.000 -0.125 0.000 1.149 983 F CB 0.881 39.833 39.000 -0.081 0.000 1.190 983 F HN -0.015 nan 8.300 nan 0.000 0.533 984 G N 3.037 111.888 108.800 0.086 0.000 2.372 984 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.290 984 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.290 984 G C -0.825 174.047 174.900 -0.047 0.000 0.965 984 G CA -0.441 44.669 45.100 0.017 0.000 1.263 984 G HN 0.588 nan 8.290 nan 0.000 0.498 985 L N 0.843 122.043 121.223 -0.038 0.000 2.296 985 L HA 0.442 4.782 4.340 -0.001 0.000 0.286 985 L C 0.719 177.653 176.870 0.107 0.000 1.023 985 L CA -0.795 54.035 54.840 -0.017 0.000 0.812 985 L CB 1.850 43.860 42.059 -0.083 0.000 1.223 985 L HN 0.248 nan 8.230 nan 0.000 0.421 986 S N 2.989 118.740 115.700 0.084 0.000 2.548 986 S HA 0.345 4.815 4.470 -0.001 0.000 0.277 986 S C -0.091 174.589 174.600 0.133 0.000 1.315 986 S CA -0.421 57.831 58.200 0.088 0.000 1.050 986 S CB 0.922 64.151 63.200 0.049 0.000 0.918 986 S HN 0.496 nan 8.310 nan 0.000 0.497 987 R N 1.355 121.889 120.500 0.057 0.000 2.437 987 R HA 0.650 4.989 4.340 -0.001 0.000 0.310 987 R C -0.045 176.194 176.300 -0.101 0.000 0.955 987 R CA -0.155 55.874 56.100 -0.118 0.000 0.851 987 R CB 0.938 31.045 30.300 -0.322 0.000 1.161 987 R HN 0.879 nan 8.270 nan 0.000 0.446 988 G N 1.925 110.659 108.800 -0.110 0.000 2.359 988 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.293 988 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.293 988 G C -0.649 174.236 174.900 -0.024 0.000 1.300 988 G CA -0.414 44.652 45.100 -0.058 0.000 0.888 988 G HN 0.503 nan 8.290 nan 0.000 0.541 989 Q N -0.224 119.573 119.800 -0.004 0.000 2.083 989 Q HA 0.218 4.557 4.340 -0.001 0.000 0.198 989 Q C 0.842 176.871 176.000 0.050 0.000 0.969 989 Q CA 2.368 58.181 55.803 0.016 0.000 0.838 989 Q CB 0.093 28.837 28.738 0.009 0.000 0.900 989 Q HN 0.694 nan 8.270 nan 0.000 0.436 990 E N -1.479 118.758 120.200 0.061 0.000 2.390 990 E HA 0.468 4.818 4.350 -0.001 0.000 0.280 990 E C -2.037 174.636 176.600 0.120 0.000 0.992 990 E CA -0.706 55.754 56.400 0.099 0.000 0.790 990 E CB 1.838 31.590 29.700 0.086 0.000 1.248 990 E HN -0.050 nan 8.360 nan 0.000 0.447 991 V N 4.201 124.222 119.914 0.179 0.000 2.686 991 V HA 0.503 4.622 4.120 -0.001 0.000 0.306 991 V C -1.880 174.396 176.094 0.303 0.000 1.065 991 V CA -0.505 61.914 62.300 0.199 0.000 0.894 991 V CB 1.466 33.376 31.823 0.144 0.000 1.004 991 V HN 0.714 nan 8.190 nan 0.000 0.424 992 Y N 6.381 126.773 120.300 0.154 0.000 2.326 992 Y HA 0.759 5.308 4.550 -0.001 0.000 0.337 992 Y C -0.788 175.217 175.900 0.175 0.000 1.023 992 Y CA -0.431 57.775 58.100 0.176 0.000 1.143 992 Y CB 1.725 40.248 38.460 0.105 0.000 1.183 992 Y HN 0.526 nan 8.280 nan 0.000 0.485 993 V N 7.183 126.843 119.914 -0.424 0.000 2.531 993 V HA 0.296 4.416 4.120 -0.001 0.000 0.301 993 V C -0.346 175.360 176.094 -0.646 0.000 1.034 993 V CA -1.435 60.601 62.300 -0.441 0.000 0.865 993 V CB 1.503 33.223 31.823 -0.171 0.000 0.995 993 V HN 0.737 nan 8.190 nan 0.000 0.424 994 K N 3.085 123.162 120.400 -0.538 0.000 2.326 994 K HA 0.503 4.823 4.320 -0.001 0.000 0.275 994 K C 0.352 176.907 176.600 -0.074 0.000 1.018 994 K CA -0.110 56.045 56.287 -0.220 0.000 0.962 994 K CB 0.798 33.306 32.500 0.015 0.000 0.953 994 K HN 0.836 nan 8.250 nan 0.000 0.475 995 K N 1.481 121.876 120.400 -0.007 0.000 2.118 995 K HA 0.585 4.905 4.320 -0.001 0.000 0.240 995 K C 0.524 177.139 176.600 0.026 0.000 1.035 995 K CA 0.606 56.907 56.287 0.025 0.000 0.899 995 K CB -0.148 32.385 32.500 0.055 0.000 1.085 995 K HN 1.062 nan 8.250 nan 0.000 0.498 999 R N -0.244 120.280 120.500 0.041 0.000 2.589 999 R HA 0.608 4.948 4.340 -0.001 0.000 0.293 999 R C -1.053 175.292 176.300 0.074 0.000 0.963 999 R CA -0.781 55.354 56.100 0.059 0.000 0.905 999 R CB 1.458 31.797 30.300 0.064 0.000 1.144 999 R HN 0.309 nan 8.270 nan 0.000 0.459 1000 L N 4.994 126.276 121.223 0.098 0.000 2.350 1000 L HA 0.362 4.701 4.340 -0.001 0.000 0.275 1000 L C -1.644 175.325 176.870 0.166 0.000 1.099 1000 L CA -2.368 52.547 54.840 0.125 0.000 0.808 1000 L CB 1.057 43.196 42.059 0.133 0.000 1.149 1000 L HN 0.526 nan 8.230 nan 0.000 0.442 1001 P HA 0.029 nan 4.420 nan 0.000 0.232 1001 P C 1.180 178.725 177.300 0.408 0.000 1.738 1001 P CA -0.018 63.292 63.100 0.349 0.000 0.948 1001 P CB 0.002 31.862 31.700 0.268 0.000 1.943 1002 V N 1.490 121.554 119.914 0.250 0.000 2.278 1002 V HA -0.302 3.818 4.120 -0.001 0.000 0.251 1002 V C 2.568 178.703 176.094 0.068 0.000 1.062 1002 V CA 1.929 64.286 62.300 0.096 0.000 1.038 1002 V CB -1.200 30.650 31.823 0.045 0.000 0.646 1002 V HN 0.340 nan 8.190 nan 0.000 0.447 1003 R N -1.297 119.263 120.500 0.100 0.000 2.241 1003 R HA -0.135 4.205 4.340 -0.001 0.000 0.224 1003 R C 2.034 178.202 176.300 -0.219 0.000 1.101 1003 R CA 1.495 57.524 56.100 -0.117 0.000 0.995 1003 R CB -0.187 29.884 30.300 -0.382 0.000 0.870 1003 R HN 0.615 nan 8.270 nan 0.000 0.463 1004 W N 0.171 121.584 121.300 0.189 0.000 2.996 1004 W HA 0.211 4.871 4.660 -0.001 0.000 0.270 1004 W C 0.429 177.123 176.519 0.291 0.000 1.280 1004 W CA -0.275 57.221 57.345 0.252 0.000 1.549 1004 W CB 0.167 29.751 29.460 0.208 0.000 1.079 1004 W HN 0.008 nan 8.180 nan 0.000 0.629 1005 M N 0.642 120.406 119.600 0.272 0.000 2.242 1005 M HA 0.384 4.864 4.480 -0.001 0.000 0.344 1005 M C 0.588 176.593 176.300 -0.491 0.000 1.140 1005 M CA -0.068 55.234 55.300 0.005 0.000 1.160 1005 M CB 0.717 33.278 32.600 -0.065 0.000 1.491 1005 M HN -0.293 nan 8.290 nan 0.000 0.459 1006 A N 2.610 124.876 122.820 -0.923 0.000 2.259 1006 A HA 0.476 4.796 4.320 -0.001 0.000 0.278 1006 A C 0.998 177.965 177.584 -1.028 0.000 1.107 1006 A CA -0.523 50.414 52.037 -1.832 0.000 0.828 1006 A CB 0.259 18.541 19.000 -1.198 0.000 1.111 1006 A HN 0.967 nan 8.150 nan 0.000 0.498 1007 I N -0.158 119.817 120.570 -0.991 0.000 2.233 1007 I HA -0.136 4.034 4.170 -0.001 0.000 0.243 1007 I C 2.497 178.377 176.117 -0.395 0.000 1.093 1007 I CA 1.379 62.331 61.300 -0.579 0.000 1.380 1007 I CB -0.521 37.247 38.000 -0.387 0.000 1.067 1007 I HN 0.871 nan 8.210 nan 0.000 0.413 1008 E N 1.498 121.541 120.200 -0.261 0.000 2.085 1008 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 1008 E C 2.033 178.544 176.600 -0.148 0.000 0.994 1008 E CA 1.881 58.254 56.400 -0.045 0.000 0.801 1008 E CB -0.731 29.015 29.700 0.077 0.000 0.743 1008 E HN 0.382 nan 8.360 nan 0.000 0.453 1009 S N 1.253 116.760 115.700 -0.320 0.000 2.383 1009 S HA -0.003 4.467 4.470 -0.001 0.000 0.227 1009 S C 2.162 176.560 174.600 -0.336 0.000 1.026 1009 S CA 0.867 58.798 58.200 -0.448 0.000 0.981 1009 S CB -0.277 62.568 63.200 -0.593 0.000 0.818 1009 S HN 0.191 nan 8.310 nan 0.000 0.472 1010 L N 1.669 122.667 121.223 -0.375 0.000 1.994 1010 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 1010 L C 2.244 178.958 176.870 -0.259 0.000 1.071 1010 L CA 1.058 55.674 54.840 -0.373 0.000 0.745 1010 L CB -0.635 41.075 42.059 -0.582 0.000 0.892 1010 L HN 0.278 nan 8.230 nan 0.000 0.431 1011 N N -0.753 117.701 118.700 -0.410 0.000 2.142 1011 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 1011 N C 1.207 176.405 175.510 -0.520 0.000 1.023 1011 N CA 1.568 54.239 53.050 -0.633 0.000 0.852 1011 N CB -0.059 37.689 38.487 -1.232 0.000 0.998 1011 N HN 0.460 nan 8.380 nan 0.000 0.424 1012 Y N -1.263 119.028 120.300 -0.015 0.000 2.610 1012 Y HA 0.264 4.813 4.550 -0.001 0.000 0.254 1012 Y C 0.472 176.436 175.900 0.107 0.000 1.110 1012 Y CA -0.322 57.806 58.100 0.046 0.000 1.238 1012 Y CB 0.517 38.990 38.460 0.023 0.000 1.322 1012 Y HN -0.220 nan 8.280 nan 0.000 0.547 1013 S N 0.576 116.325 115.700 0.082 0.000 3.635 1013 S HA -0.144 4.325 4.470 -0.001 0.000 0.328 1013 S C -0.203 174.391 174.600 -0.010 0.000 1.135 1013 S CA 0.500 58.697 58.200 -0.004 0.000 0.942 1013 S CB -2.449 60.770 63.200 0.031 0.000 0.930 1013 S HN 0.372 nan 8.310 nan 0.000 0.512 1014 V N -1.721 118.117 119.914 -0.127 0.000 2.513 1014 V HA 0.911 5.030 4.120 -0.001 0.000 0.299 1014 V C -0.519 175.357 176.094 -0.364 0.000 1.035 1014 V CA -0.958 61.329 62.300 -0.022 0.000 0.889 1014 V CB 0.991 32.884 31.823 0.116 0.000 0.988 1014 V HN 0.236 nan 8.190 nan 0.000 0.440 1015 Y N 2.209 122.568 120.300 0.098 0.000 2.446 1015 Y HA 0.836 5.385 4.550 -0.001 0.000 0.345 1015 Y C 0.681 176.645 175.900 0.106 0.000 0.984 1015 Y CA -0.322 57.836 58.100 0.097 0.000 1.058 1015 Y CB 2.413 40.929 38.460 0.094 0.000 1.220 1015 Y HN 1.019 nan 8.280 nan 0.000 0.455 1016 T N -3.460 111.236 114.554 0.236 0.000 2.716 1016 T HA 0.277 4.627 4.350 -0.001 0.000 0.286 1016 T C 0.706 175.536 174.700 0.217 0.000 1.052 1016 T CA -0.587 61.628 62.100 0.191 0.000 1.024 1016 T CB 1.333 70.285 68.868 0.140 0.000 1.349 1016 T HN 0.436 nan 8.240 nan 0.000 0.525 1017 T N 1.397 116.067 114.554 0.194 0.000 2.720 1017 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 1017 T C 1.905 176.734 174.700 0.214 0.000 1.037 1017 T CA 1.571 63.815 62.100 0.239 0.000 1.144 1017 T CB -0.654 68.344 68.868 0.217 0.000 0.864 1017 T HN 0.580 nan 8.240 nan 0.000 0.444 1018 N N 1.212 120.005 118.700 0.154 0.000 2.223 1018 N HA -0.090 4.650 4.740 -0.001 0.000 0.185 1018 N C 2.204 177.825 175.510 0.185 0.000 1.016 1018 N CA 1.460 54.587 53.050 0.129 0.000 0.863 1018 N CB -0.474 38.083 38.487 0.116 0.000 0.983 1018 N HN 0.545 nan 8.380 nan 0.000 0.429 1019 S N 0.536 116.355 115.700 0.198 0.000 2.402 1019 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 1019 S C 1.433 176.233 174.600 0.333 0.000 1.021 1019 S CA 0.979 59.307 58.200 0.215 0.000 0.974 1019 S CB -0.089 63.201 63.200 0.150 0.000 0.800 1019 S HN 0.050 nan 8.310 nan 0.000 0.484 1020 D N 1.314 121.924 120.400 0.351 0.000 2.144 1020 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 1020 D C 2.053 178.639 176.300 0.476 0.000 0.978 1020 D CA 0.976 55.239 54.000 0.439 0.000 0.833 1020 D CB -0.435 40.659 40.800 0.490 0.000 0.961 1020 D HN 0.358 nan 8.370 nan 0.000 0.470 1021 V N 0.792 120.862 119.914 0.259 0.000 2.427 1021 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 1021 V C 2.138 178.394 176.094 0.270 0.000 1.051 1021 V CA 1.090 63.406 62.300 0.027 0.000 1.048 1021 V CB -0.454 31.178 31.823 -0.318 0.000 0.666 1021 V HN 0.387 nan 8.190 nan 0.000 0.456 1022 W N 1.451 122.864 121.300 0.187 0.000 2.332 1022 W HA -0.238 4.422 4.660 -0.000 0.000 0.321 1022 W C 2.533 179.332 176.519 0.467 0.000 1.219 1022 W CA 2.323 59.873 57.345 0.342 0.000 1.277 1022 W CB -0.807 28.835 29.460 0.305 0.000 1.161 1022 W HN 0.324 nan 8.180 nan 0.000 0.476 1023 S N 0.079 116.261 115.700 0.803 0.000 2.374 1023 S HA -0.306 4.164 4.470 -0.001 0.000 0.227 1023 S C 1.535 176.469 174.600 0.555 0.000 1.037 1023 S CA 1.895 60.513 58.200 0.697 0.000 1.024 1023 S CB -1.230 62.306 63.200 0.559 0.000 0.861 1023 S HN 0.471 nan 8.310 nan 0.000 0.456 1024 Y N 2.329 122.854 120.300 0.374 0.000 2.165 1024 Y HA -0.113 4.437 4.550 -0.001 0.000 0.286 1024 Y C 2.372 178.402 175.900 0.217 0.000 1.155 1024 Y CA 1.359 59.637 58.100 0.296 0.000 1.164 1024 Y CB -0.928 37.736 38.460 0.339 0.000 0.978 1024 Y HN 0.225 nan 8.280 nan 0.000 0.513 1025 G N -0.638 108.263 108.800 0.169 0.000 2.448 1025 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 1025 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 1025 G C 1.566 176.626 174.900 0.268 0.000 1.127 1025 G CA 1.309 46.310 45.100 -0.164 0.000 0.766 1025 G HN 0.392 nan 8.290 nan 0.000 0.552 1026 V N 0.560 120.798 119.914 0.540 0.000 2.407 1026 V HA -0.063 4.056 4.120 -0.001 0.000 0.245 1026 V C 2.595 178.935 176.094 0.409 0.000 1.041 1026 V CA 1.335 63.908 62.300 0.455 0.000 1.040 1026 V CB -0.447 31.477 31.823 0.168 0.000 0.671 1026 V HN 0.358 nan 8.190 nan 0.000 0.455 1027 L N 0.194 121.614 121.223 0.328 0.000 2.013 1027 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 1027 L C 2.251 179.141 176.870 0.033 0.000 1.073 1027 L CA 2.217 57.159 54.840 0.171 0.000 0.753 1027 L CB -0.633 41.420 42.059 -0.010 0.000 0.890 1027 L HN 0.332 nan 8.230 nan 0.000 0.432 1028 L N -1.260 119.874 121.223 -0.148 0.000 2.027 1028 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 1028 L C 2.259 179.167 176.870 0.063 0.000 1.074 1028 L CA 2.115 56.872 54.840 -0.139 0.000 0.745 1028 L CB -1.263 40.660 42.059 -0.228 0.000 0.898 1028 L HN 0.552 nan 8.230 nan 0.000 0.433 1029 W N 0.980 122.291 121.300 0.018 0.000 2.321 1029 W HA -0.250 4.410 4.660 -0.001 0.000 0.306 1029 W C 2.402 178.956 176.519 0.057 0.000 1.217 1029 W CA 2.344 59.744 57.345 0.092 0.000 1.257 1029 W CB -0.039 29.551 29.460 0.217 0.000 1.145 1029 W HN 0.290 nan 8.180 nan 0.000 0.509 1030 E N -0.063 120.357 120.200 0.366 0.000 2.051 1030 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 1030 E C 2.149 178.746 176.600 -0.006 0.000 0.991 1030 E CA 1.893 58.429 56.400 0.228 0.000 0.799 1030 E CB -0.504 29.398 29.700 0.337 0.000 0.748 1030 E HN 0.358 nan 8.360 nan 0.000 0.449 1031 I N 0.550 121.129 120.570 0.015 0.000 2.163 1031 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 1031 I C 2.324 178.412 176.117 -0.049 0.000 1.085 1031 I CA 0.906 62.210 61.300 0.006 0.000 1.347 1031 I CB -0.205 37.827 38.000 0.054 0.000 1.044 1031 I HN 0.024 nan 8.210 nan 0.000 0.408 1032 V N 0.618 120.461 119.914 -0.119 0.000 2.490 1032 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 1032 V C 1.917 177.871 176.094 -0.233 0.000 1.061 1032 V CA 2.049 64.258 62.300 -0.152 0.000 1.064 1032 V CB -0.636 31.080 31.823 -0.177 0.000 0.670 1032 V HN 0.508 nan 8.190 nan 0.000 0.461 1033 S N -0.529 114.926 115.700 -0.409 0.000 2.679 1033 S HA 0.311 4.781 4.470 -0.001 0.000 0.233 1033 S C 0.768 175.243 174.600 -0.208 0.000 0.951 1033 S CA -0.315 57.634 58.200 -0.419 0.000 0.973 1033 S CB -0.445 62.256 63.200 -0.832 0.000 0.778 1033 S HN 0.393 nan 8.310 nan 0.000 0.477 1034 L N 0.952 122.097 121.223 -0.129 0.000 3.742 1034 L HA -0.273 4.067 4.340 -0.001 0.000 0.431 1034 L C 1.176 177.973 176.870 -0.122 0.000 1.220 1034 L CA 0.473 55.252 54.840 -0.102 0.000 0.863 1034 L CB -2.018 39.981 42.059 -0.100 0.000 1.751 1034 L HN 0.722 nan 8.230 nan 0.000 0.922 1035 G N -1.665 107.089 108.800 -0.077 0.000 2.131 1035 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.201 1035 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.201 1035 G C 0.480 175.401 174.900 0.034 0.000 1.000 1035 G CA -0.128 44.966 45.100 -0.011 0.000 0.680 1035 G HN 1.005 nan 8.290 nan 0.000 0.514 1036 G N -0.267 108.537 108.800 0.007 0.000 2.491 1036 G HA2 0.488 4.448 3.960 -0.001 0.000 0.242 1036 G HA3 0.488 4.448 3.960 -0.001 0.000 0.242 1036 G C 0.329 175.413 174.900 0.306 0.000 1.266 1036 G CA 0.669 45.835 45.100 0.111 0.000 0.844 1036 G HN 0.525 nan 8.290 nan 0.000 0.571 1037 T N 4.251 118.956 114.554 0.252 0.000 2.779 1037 T HA 0.341 4.691 4.350 -0.001 0.000 0.296 1037 T C -2.036 172.742 174.700 0.130 0.000 0.938 1037 T CA -0.520 61.707 62.100 0.211 0.000 1.119 1037 T CB 1.176 70.135 68.868 0.153 0.000 0.891 1037 T HN 0.321 nan 8.240 nan 0.000 0.526 1038 P HA 0.168 nan 4.420 nan 0.000 0.271 1038 P C -0.723 176.221 177.300 -0.593 0.000 1.220 1038 P CA -0.298 62.330 63.100 -0.787 0.000 0.768 1038 P CB -0.098 30.943 31.700 -1.099 0.000 0.848 1039 Y N -0.659 119.383 120.300 -0.429 0.000 3.233 1039 Y HA -0.207 4.343 4.550 -0.001 0.000 0.201 1039 Y C 0.623 176.460 175.900 -0.105 0.000 1.486 1039 Y CA -0.418 57.546 58.100 -0.227 0.000 1.326 1039 Y CB -2.588 35.728 38.460 -0.239 0.000 1.460 1039 Y HN 0.373 nan 8.280 nan 0.000 0.512 1040 c N 1.099 119.730 118.600 0.052 0.000 2.648 1040 c HA 0.442 5.012 4.570 -0.001 0.000 0.415 1040 c C 1.758 175.889 174.090 0.067 0.000 1.366 1040 c CA 1.915 58.289 56.329 0.075 0.000 1.756 1040 c CB -0.116 42.453 42.510 0.098 0.000 2.549 1040 c HN 1.332 nan 8.230 nan 0.000 0.597 1041 G N 4.937 113.769 108.800 0.053 0.000 2.611 1041 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.208 1041 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.208 1041 G C 0.332 175.240 174.900 0.014 0.000 1.201 1041 G CA 0.053 45.174 45.100 0.034 0.000 0.739 1041 G HN 0.642 nan 8.290 nan 0.000 0.528 1042 M N 2.870 122.474 119.600 0.007 0.000 2.252 1042 M HA 0.390 4.870 4.480 -0.001 0.000 0.329 1042 M C 1.367 177.646 176.300 -0.034 0.000 1.101 1042 M CA 1.194 56.469 55.300 -0.041 0.000 1.117 1042 M CB 0.590 33.138 32.600 -0.087 0.000 1.563 1042 M HN 0.650 nan 8.290 nan 0.000 0.445 1043 T N -1.104 113.419 114.554 -0.051 0.000 2.927 1043 T HA 0.236 4.586 4.350 -0.001 0.000 0.281 1043 T C 1.022 175.697 174.700 -0.042 0.000 0.998 1043 T CA -1.255 60.827 62.100 -0.030 0.000 1.019 1043 T CB 1.096 69.951 68.868 -0.022 0.000 1.061 1043 T HN 0.792 nan 8.240 nan 0.000 0.518 1044 C N 0.924 120.224 119.300 -0.001 0.000 2.401 1044 C HA -0.023 4.436 4.460 -0.001 0.000 0.276 1044 C C 3.266 178.320 174.990 0.108 0.000 1.233 1044 C CA 1.225 60.269 59.018 0.044 0.000 1.753 1044 C CB -1.911 25.886 27.740 0.095 0.000 2.029 1044 C HN 1.049 nan 8.230 nan 0.000 0.478 1045 A N 0.560 123.403 122.820 0.039 0.000 1.873 1045 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 1045 A C 2.028 179.613 177.584 0.002 0.000 1.193 1045 A CA 2.042 54.081 52.037 0.003 0.000 0.629 1045 A CB -0.731 18.236 19.000 -0.055 0.000 0.826 1045 A HN 0.719 nan 8.150 nan 0.000 0.447 1046 E N -0.448 119.719 120.200 -0.055 0.000 2.097 1046 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 1046 E C 2.015 178.519 176.600 -0.160 0.000 1.000 1046 E CA 1.320 57.653 56.400 -0.113 0.000 0.804 1046 E CB -0.353 29.261 29.700 -0.144 0.000 0.740 1046 E HN 0.638 nan 8.360 nan 0.000 0.454 1047 L N -0.148 120.962 121.223 -0.189 0.000 1.970 1047 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 1047 L C 2.372 179.126 176.870 -0.193 0.000 1.071 1047 L CA 1.496 56.153 54.840 -0.306 0.000 0.751 1047 L CB -0.635 41.159 42.059 -0.441 0.000 0.889 1047 L HN 0.156 nan 8.230 nan 0.000 0.432 1048 Y N 0.201 120.383 120.300 -0.197 0.000 2.062 1048 Y HA -0.416 4.134 4.550 -0.001 0.000 0.276 1048 Y C 2.806 178.623 175.900 -0.140 0.000 1.189 1048 Y CA 2.321 60.325 58.100 -0.159 0.000 1.130 1048 Y CB -0.397 37.984 38.460 -0.132 0.000 0.959 1048 Y HN 0.299 nan 8.280 nan 0.000 0.499 1049 E N 0.093 120.319 120.200 0.043 0.000 2.106 1049 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 1049 E C 1.731 178.302 176.600 -0.049 0.000 0.984 1049 E CA 1.200 57.591 56.400 -0.015 0.000 0.806 1049 E CB 0.037 29.715 29.700 -0.037 0.000 0.750 1049 E HN 0.340 nan 8.360 nan 0.000 0.458 1050 K N 0.098 120.439 120.400 -0.099 0.000 2.361 1050 K HA 0.064 4.383 4.320 -0.001 0.000 0.196 1050 K C 2.188 178.786 176.600 -0.004 0.000 1.039 1050 K CA 0.110 56.333 56.287 -0.107 0.000 1.001 1050 K CB 0.234 32.551 32.500 -0.305 0.000 0.795 1050 K HN 0.259 nan 8.250 nan 0.000 0.495 1051 L N 0.994 122.197 121.223 -0.033 0.000 2.068 1051 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 1051 L C -0.754 176.142 176.870 0.043 0.000 1.076 1051 L CA 1.046 55.902 54.840 0.028 0.000 0.753 1051 L CB -1.313 40.714 42.059 -0.054 0.000 0.910 1051 L HN 0.003 nan 8.230 nan 0.000 0.439 1052 P HA -0.196 nan 4.420 nan 0.000 0.221 1052 P C 1.329 178.648 177.300 0.031 0.000 1.145 1052 P CA 1.116 64.219 63.100 0.004 0.000 0.795 1052 P CB 0.057 31.746 31.700 -0.018 0.000 0.775 1053 Q N -1.301 118.521 119.800 0.036 0.000 2.291 1053 Q HA 0.077 4.417 4.340 -0.001 0.000 0.205 1053 Q C 1.353 177.397 176.000 0.074 0.000 0.970 1053 Q CA 1.462 57.294 55.803 0.048 0.000 0.876 1053 Q CB -0.520 28.244 28.738 0.042 0.000 0.935 1053 Q HN 0.268 nan 8.270 nan 0.000 0.455 1054 G N -1.442 107.415 108.800 0.096 0.000 2.168 1054 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.197 1054 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.197 1054 G C -0.422 174.546 174.900 0.114 0.000 0.997 1054 G CA -0.156 45.002 45.100 0.096 0.000 0.658 1054 G HN 0.373 nan 8.290 nan 0.000 0.513 1055 Y N 2.591 122.899 120.300 0.013 0.000 2.511 1055 Y HA 0.601 5.151 4.550 -0.001 0.000 0.332 1055 Y C 0.631 176.528 175.900 -0.004 0.000 1.177 1055 Y CA -0.038 58.063 58.100 0.002 0.000 1.422 1055 Y CB 0.492 38.935 38.460 -0.027 0.000 1.271 1055 Y HN 0.160 nan 8.280 nan 0.000 0.550 1056 R N 5.347 125.501 120.500 -0.578 0.000 2.854 1056 R HA 0.394 4.734 4.340 -0.001 0.000 0.271 1056 R C -1.098 174.812 176.300 -0.650 0.000 0.994 1056 R CA -1.300 54.522 56.100 -0.462 0.000 0.945 1056 R CB 1.491 31.676 30.300 -0.191 0.000 1.194 1056 R HN 0.827 nan 8.270 nan 0.000 0.476 1057 L N 1.826 122.690 121.223 -0.598 0.000 2.543 1057 L HA -0.060 4.279 4.340 -0.001 0.000 0.285 1057 L C 0.557 177.339 176.870 -0.146 0.000 1.236 1057 L CA 0.579 55.056 54.840 -0.606 0.000 0.871 1057 L CB 0.086 41.386 42.059 -1.265 0.000 1.121 1057 L HN 0.332 nan 8.230 nan 0.000 0.501 1058 E N 2.905 123.062 120.200 -0.071 0.000 2.313 1058 E HA 0.072 4.421 4.350 -0.001 0.000 0.276 1058 E C -0.204 176.455 176.600 0.099 0.000 1.031 1058 E CA -0.303 56.113 56.400 0.027 0.000 0.857 1058 E CB 0.743 30.455 29.700 0.020 0.000 1.040 1058 E HN 0.188 nan 8.360 nan 0.000 0.408 1059 K N 4.903 125.066 120.400 -0.395 0.000 2.453 1059 K HA 0.046 4.366 4.320 -0.001 0.000 0.280 1059 K C -2.167 174.287 176.600 -0.243 0.000 1.045 1059 K CA -1.144 54.703 56.287 -0.734 0.000 1.059 1059 K CB 0.125 31.756 32.500 -1.449 0.000 0.901 1059 K HN 0.229 nan 8.250 nan 0.000 0.475 1060 P HA -0.033 nan 4.420 nan 0.000 0.269 1060 P C 0.455 177.655 177.300 -0.167 0.000 1.209 1060 P CA -0.078 62.931 63.100 -0.152 0.000 0.776 1060 P CB 0.548 32.084 31.700 -0.272 0.000 0.876 1061 L N 1.507 122.625 121.223 -0.175 0.000 2.265 1061 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 1061 L C 1.796 178.556 176.870 -0.184 0.000 1.117 1061 L CA 1.274 56.006 54.840 -0.180 0.000 0.782 1061 L CB -0.707 41.221 42.059 -0.219 0.000 0.914 1061 L HN 0.506 nan 8.230 nan 0.000 0.441 1062 N N -1.340 117.239 118.700 -0.202 0.000 2.270 1062 N HA -0.030 4.709 4.740 -0.001 0.000 0.198 1062 N C -0.168 175.325 175.510 -0.029 0.000 1.117 1062 N CA -0.241 52.745 53.050 -0.107 0.000 0.845 1062 N CB -0.068 38.368 38.487 -0.085 0.000 0.980 1062 N HN 0.162 nan 8.380 nan 0.000 0.486 1063 C N 1.553 120.820 119.300 -0.055 0.000 2.303 1063 C HA 0.329 4.789 4.460 -0.001 0.000 0.326 1063 C C 0.313 175.315 174.990 0.020 0.000 1.285 1063 C CA -1.134 57.877 59.018 -0.011 0.000 1.675 1063 C CB 0.054 27.771 27.740 -0.038 0.000 2.289 1063 C HN 0.425 nan 8.230 nan 0.000 0.512 1064 D N 3.434 123.878 120.400 0.074 0.000 2.378 1064 D HA -0.030 4.610 4.640 -0.001 0.000 0.238 1064 D C 0.601 176.977 176.300 0.127 0.000 1.180 1064 D CA 0.302 54.358 54.000 0.093 0.000 0.895 1064 D CB 0.931 41.819 40.800 0.146 0.000 1.192 1064 D HN 0.633 nan 8.370 nan 0.000 0.438 1065 D N 1.604 122.072 120.400 0.113 0.000 2.178 1065 D HA -0.113 4.527 4.640 -0.001 0.000 0.202 1065 D C 1.676 178.071 176.300 0.159 0.000 0.974 1065 D CA 1.057 55.139 54.000 0.137 0.000 0.841 1065 D CB 0.192 41.048 40.800 0.094 0.000 0.953 1065 D HN 0.542 nan 8.370 nan 0.000 0.478 1066 E N -0.019 120.270 120.200 0.149 0.000 2.072 1066 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 1066 E C 2.273 178.913 176.600 0.067 0.000 0.985 1066 E CA 0.474 56.934 56.400 0.102 0.000 0.801 1066 E CB 0.144 29.917 29.700 0.123 0.000 0.750 1066 E HN 0.068 nan 8.360 nan 0.000 0.452 1067 V N 0.987 120.966 119.914 0.109 0.000 2.332 1067 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 1067 V C 2.113 178.250 176.094 0.071 0.000 1.055 1067 V CA 1.912 64.249 62.300 0.062 0.000 1.038 1067 V CB -0.569 31.311 31.823 0.094 0.000 0.651 1067 V HN 0.306 nan 8.190 nan 0.000 0.450 1068 Y N 1.509 121.805 120.300 -0.007 0.000 2.181 1068 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 1068 Y C 2.336 178.195 175.900 -0.067 0.000 1.146 1068 Y CA 1.850 59.942 58.100 -0.013 0.000 1.164 1068 Y CB -0.639 37.838 38.460 0.028 0.000 0.982 1068 Y HN 0.511 nan 8.280 nan 0.000 0.515 1069 D N -0.229 120.135 120.400 -0.061 0.000 2.116 1069 D HA -0.253 4.387 4.640 -0.001 0.000 0.193 1069 D C 2.155 178.296 176.300 -0.264 0.000 0.998 1069 D CA 1.701 55.596 54.000 -0.175 0.000 0.836 1069 D CB -0.495 40.274 40.800 -0.052 0.000 0.951 1069 D HN 0.325 nan 8.370 nan 0.000 0.449 1070 L N 0.108 121.212 121.223 -0.199 0.000 2.012 1070 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 1070 L C 2.351 178.986 176.870 -0.391 0.000 1.073 1070 L CA 1.859 56.564 54.840 -0.225 0.000 0.748 1070 L CB -0.666 41.312 42.059 -0.136 0.000 0.891 1070 L HN 0.254 nan 8.230 nan 0.000 0.431 1071 M N -1.441 117.863 119.600 -0.494 0.000 2.108 1071 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 1071 M C 2.182 177.705 176.300 -1.294 0.000 1.066 1071 M CA 1.391 56.118 55.300 -0.955 0.000 1.107 1071 M CB -0.578 31.484 32.600 -0.896 0.000 1.356 1071 M HN 0.132 nan 8.290 nan 0.000 0.406 1072 R N 0.731 120.712 120.500 -0.865 0.000 2.148 1072 R HA -0.066 4.274 4.340 -0.001 0.000 0.227 1072 R C 1.994 178.032 176.300 -0.436 0.000 1.103 1072 R CA 1.193 56.932 56.100 -0.602 0.000 0.983 1072 R CB -0.677 29.317 30.300 -0.510 0.000 0.874 1072 R HN 0.624 nan 8.270 nan 0.000 0.451 1073 Q N -0.694 118.858 119.800 -0.413 0.000 2.123 1073 Q HA -0.085 4.255 4.340 -0.001 0.000 0.199 1073 Q C 2.216 178.039 176.000 -0.294 0.000 0.966 1073 Q CA 1.302 56.938 55.803 -0.279 0.000 0.845 1073 Q CB -0.096 28.506 28.738 -0.226 0.000 0.907 1073 Q HN 0.311 nan 8.270 nan 0.000 0.439 1074 C N -0.404 118.610 119.300 -0.476 0.000 2.419 1074 C HA -0.102 4.358 4.460 -0.001 0.000 0.281 1074 C C 1.380 176.185 174.990 -0.309 0.000 1.336 1074 C CA 0.087 58.851 59.018 -0.423 0.000 1.770 1074 C CB -0.812 26.578 27.740 -0.584 0.000 1.929 1074 C HN 0.615 nan 8.230 nan 0.000 0.509 1075 W N 1.175 122.226 121.300 -0.414 0.000 3.223 1075 W HA 0.310 4.969 4.660 -0.001 0.000 0.389 1075 W C 0.755 177.116 176.519 -0.263 0.000 1.118 1075 W CA -0.925 55.953 57.345 -0.778 0.000 1.902 1075 W CB -0.898 27.858 29.460 -1.173 0.000 1.094 1075 W HN 0.306 nan 8.180 nan 0.000 0.666 1076 R N 1.327 121.866 120.500 0.066 0.000 2.698 1076 R HA -0.059 4.281 4.340 -0.001 0.000 0.266 1076 R C 1.448 177.877 176.300 0.215 0.000 1.026 1076 R CA 0.220 56.369 56.100 0.082 0.000 1.102 1076 R CB 0.952 31.239 30.300 -0.021 0.000 0.978 1076 R HN 0.176 nan 8.270 nan 0.000 0.436 1077 E N 2.111 122.402 120.200 0.152 0.000 2.072 1077 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 1077 E C -0.247 176.389 176.600 0.060 0.000 0.985 1077 E CA 1.152 57.646 56.400 0.157 0.000 0.801 1077 E CB 0.334 30.090 29.700 0.095 0.000 0.750 1077 E HN 0.285 nan 8.360 nan 0.000 0.452 1078 K N 1.321 121.679 120.400 -0.070 0.000 2.284 1078 K HA 0.132 4.451 4.320 -0.001 0.000 0.287 1078 K C -2.104 174.309 176.600 -0.312 0.000 1.081 1078 K CA -1.622 54.503 56.287 -0.270 0.000 0.910 1078 K CB 1.178 33.324 32.500 -0.589 0.000 1.088 1078 K HN -0.058 nan 8.250 nan 0.000 0.478 1079 P HA -0.226 nan 4.420 nan 0.000 0.214 1079 P C 1.215 178.516 177.300 0.002 0.000 1.169 1079 P CA 1.605 64.721 63.100 0.028 0.000 0.908 1079 P CB -0.224 31.555 31.700 0.131 0.000 0.791 1080 Y N -0.318 120.009 120.300 0.044 0.000 2.446 1080 Y HA -0.108 4.441 4.550 -0.001 0.000 0.287 1080 Y C 1.736 177.647 175.900 0.018 0.000 1.159 1080 Y CA 0.807 58.923 58.100 0.026 0.000 1.297 1080 Y CB -1.752 36.720 38.460 0.020 0.000 0.974 1080 Y HN 0.078 nan 8.280 nan 0.000 0.557 1081 E N 1.104 121.094 120.200 -0.349 0.000 2.216 1081 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 1081 E C 0.714 177.255 176.600 -0.098 0.000 0.988 1081 E CA 0.164 56.440 56.400 -0.207 0.000 0.834 1081 E CB 0.014 29.545 29.700 -0.282 0.000 0.772 1081 E HN 0.543 nan 8.360 nan 0.000 0.479 1082 R N 1.619 122.072 120.500 -0.078 0.000 2.827 1082 R HA 0.058 4.398 4.340 -0.001 0.000 0.269 1082 R C -2.143 174.102 176.300 -0.092 0.000 1.048 1082 R CA -0.972 55.082 56.100 -0.076 0.000 1.173 1082 R CB -0.303 29.974 30.300 -0.038 0.000 1.070 1082 R HN 0.004 nan 8.270 nan 0.000 0.498 1083 P HA 0.092 nan 4.420 nan 0.000 0.279 1083 P C -0.884 176.292 177.300 -0.207 0.000 1.276 1083 P CA -0.624 62.387 63.100 -0.148 0.000 0.801 1083 P CB 0.880 32.483 31.700 -0.163 0.000 1.127 1084 S N -0.911 114.690 115.700 -0.164 0.000 2.672 1084 S HA 0.321 4.791 4.470 -0.001 0.000 0.276 1084 S C 0.937 175.392 174.600 -0.242 0.000 1.207 1084 S CA -0.361 57.739 58.200 -0.167 0.000 1.002 1084 S CB -0.080 63.099 63.200 -0.034 0.000 0.998 1084 S HN 0.200 nan 8.310 nan 0.000 0.542 1085 F N 0.977 120.882 119.950 -0.076 0.000 2.134 1085 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 1085 F C 2.876 178.623 175.800 -0.089 0.000 1.097 1085 F CA 1.489 59.410 58.000 -0.132 0.000 1.264 1085 F CB -1.185 37.742 39.000 -0.121 0.000 1.001 1085 F HN 0.781 nan 8.300 nan 0.000 0.479 1086 A N -0.167 122.725 122.820 0.120 0.000 1.903 1086 A HA -0.333 3.986 4.320 -0.001 0.000 0.219 1086 A C 2.139 179.733 177.584 0.017 0.000 1.191 1086 A CA 2.271 54.348 52.037 0.066 0.000 0.638 1086 A CB -1.014 18.022 19.000 0.059 0.000 0.823 1086 A HN 0.481 nan 8.150 nan 0.000 0.451 1087 Q N -0.662 119.127 119.800 -0.019 0.000 2.020 1087 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 1087 Q C 2.110 178.075 176.000 -0.059 0.000 0.982 1087 Q CA 1.663 57.440 55.803 -0.043 0.000 0.838 1087 Q CB -0.349 28.351 28.738 -0.064 0.000 0.899 1087 Q HN 0.755 nan 8.270 nan 0.000 0.423 1088 I N 0.288 120.800 120.570 -0.097 0.000 2.091 1088 I HA -0.331 3.839 4.170 -0.001 0.000 0.239 1088 I C 2.298 178.389 176.117 -0.043 0.000 1.061 1088 I CA 0.979 62.217 61.300 -0.103 0.000 1.317 1088 I CB -0.376 37.499 38.000 -0.208 0.000 1.031 1088 I HN 0.246 nan 8.210 nan 0.000 0.401 1089 L N 0.415 121.631 121.223 -0.012 0.000 2.013 1089 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 1089 L C 2.416 179.292 176.870 0.010 0.000 1.073 1089 L CA 1.697 56.551 54.840 0.023 0.000 0.753 1089 L CB -0.541 41.550 42.059 0.054 0.000 0.890 1089 L HN 0.002 nan 8.230 nan 0.000 0.432 1090 V N -0.921 118.995 119.914 0.002 0.000 2.219 1090 V HA -0.374 3.746 4.120 -0.001 0.000 0.248 1090 V C 2.801 178.881 176.094 -0.024 0.000 1.053 1090 V CA 2.178 64.475 62.300 -0.005 0.000 1.009 1090 V CB -0.827 30.992 31.823 -0.006 0.000 0.636 1090 V HN 0.747 nan 8.190 nan 0.000 0.445 1091 S N -0.645 115.031 115.700 -0.039 0.000 2.374 1091 S HA -0.213 4.256 4.470 -0.001 0.000 0.227 1091 S C 1.950 176.495 174.600 -0.092 0.000 1.037 1091 S CA 2.113 60.275 58.200 -0.064 0.000 1.024 1091 S CB -0.471 62.687 63.200 -0.070 0.000 0.861 1091 S HN 0.489 nan 8.310 nan 0.000 0.456 1092 L N 1.312 122.494 121.223 -0.068 0.000 2.083 1092 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 1092 L C 2.582 179.392 176.870 -0.100 0.000 1.083 1092 L CA 1.277 56.063 54.840 -0.089 0.000 0.752 1092 L CB -0.741 41.307 42.059 -0.018 0.000 0.899 1092 L HN 0.337 nan 8.230 nan 0.000 0.433 1093 N N 0.104 118.775 118.700 -0.048 0.000 2.188 1093 N HA -0.188 4.551 4.740 -0.001 0.000 0.184 1093 N C 1.851 177.336 175.510 -0.042 0.000 1.018 1093 N CA 1.028 54.062 53.050 -0.027 0.000 0.858 1093 N CB -0.282 38.208 38.487 0.006 0.000 0.989 1093 N HN 0.318 nan 8.380 nan 0.000 0.426 1094 R N 0.761 121.229 120.500 -0.054 0.000 2.080 1094 R HA -0.070 4.270 4.340 -0.001 0.000 0.236 1094 R C 2.184 178.428 176.300 -0.093 0.000 1.137 1094 R CA 1.549 57.617 56.100 -0.053 0.000 0.943 1094 R CB -0.290 29.979 30.300 -0.052 0.000 0.846 1094 R HN 0.114 nan 8.270 nan 0.000 0.431 1095 M N 0.592 120.056 119.600 -0.226 0.000 2.106 1095 M HA -0.208 4.272 4.480 -0.001 0.000 0.259 1095 M C 2.300 178.482 176.300 -0.196 0.000 1.068 1095 M CA 1.739 56.754 55.300 -0.476 0.000 1.100 1095 M CB -0.209 31.902 32.600 -0.816 0.000 1.351 1095 M HN 0.239 nan 8.290 nan 0.000 0.404 1096 L N -0.698 120.432 121.223 -0.155 0.000 2.042 1096 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 1096 L C 2.336 179.199 176.870 -0.012 0.000 1.076 1096 L CA 1.167 55.944 54.840 -0.106 0.000 0.749 1096 L CB -0.490 41.477 42.059 -0.153 0.000 0.893 1096 L HN 0.225 nan 8.230 nan 0.000 0.432 1097 E N -0.206 119.996 120.200 0.004 0.000 2.152 1097 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 1097 E C 0.572 177.207 176.600 0.058 0.000 0.983 1097 E CA 0.268 56.687 56.400 0.032 0.000 0.818 1097 E CB 0.113 29.828 29.700 0.024 0.000 0.758 1097 E HN 0.278 nan 8.360 nan 0.000 0.467 1098 E N -0.626 119.632 120.200 0.097 0.000 2.436 1098 E HA -0.027 4.322 4.350 -0.001 0.000 0.262 1098 E C 1.172 177.841 176.600 0.115 0.000 1.063 1098 E CA 0.659 57.141 56.400 0.136 0.000 0.944 1098 E CB 0.515 30.373 29.700 0.263 0.000 0.950 1098 E HN 0.203 nan 8.360 nan 0.000 0.444 1099 R N 2.877 123.418 120.500 0.067 0.000 2.275 1099 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 1099 R C 1.200 177.508 176.300 0.014 0.000 0.989 1099 R CA 0.844 56.968 56.100 0.039 0.000 1.016 1099 R CB -0.354 29.958 30.300 0.019 0.000 0.918 1099 R HN 0.347 nan 8.270 nan 0.000 0.473 1100 K N 1.102 121.490 120.400 -0.019 0.000 2.326 1100 K HA 0.071 4.390 4.320 -0.001 0.000 0.275 1100 K C -0.813 175.666 176.600 -0.201 0.000 1.018 1100 K CA 0.102 56.281 56.287 -0.180 0.000 0.962 1100 K CB 0.677 32.943 32.500 -0.390 0.000 0.953 1100 K HN 0.186 nan 8.250 nan 0.000 0.475 1101 T N 4.286 118.734 114.554 -0.177 0.000 2.737 1101 T HA 0.127 4.476 4.350 -0.001 0.000 0.296 1101 T C 0.384 174.975 174.700 -0.183 0.000 0.922 1101 T CA -0.001 62.050 62.100 -0.083 0.000 1.079 1101 T CB 0.063 68.920 68.868 -0.017 0.000 0.892 1101 T HN 0.471 nan 8.240 nan 0.000 0.514 1102 Y N 2.499 122.806 120.300 0.012 0.000 2.476 1102 Y HA 0.265 4.815 4.550 -0.001 0.000 0.283 1102 Y C 0.952 176.862 175.900 0.018 0.000 1.109 1102 Y CA -0.017 58.090 58.100 0.013 0.000 1.246 1102 Y CB 0.798 39.260 38.460 0.002 0.000 1.068 1102 Y HN 0.308 nan 8.280 nan 0.000 0.552 1103 V N 1.298 121.301 119.914 0.149 0.000 2.380 1103 V HA 0.207 4.327 4.120 -0.001 0.000 0.286 1103 V C -0.839 175.312 176.094 0.095 0.000 1.015 1103 V CA -1.215 61.146 62.300 0.102 0.000 0.834 1103 V CB 1.145 33.022 31.823 0.090 0.000 1.009 1103 V HN 0.098 nan 8.190 nan 0.000 0.428 1104 N N 2.814 121.582 118.700 0.113 0.000 2.520 1104 N HA 0.234 4.974 4.740 -0.001 0.000 0.273 1104 N C 0.885 176.517 175.510 0.204 0.000 1.155 1104 N CA 0.646 53.782 53.050 0.143 0.000 0.967 1104 N CB 1.598 40.201 38.487 0.193 0.000 1.092 1104 N HN 0.780 nan 8.380 nan 0.000 0.457 1105 T N -0.987 113.602 114.554 0.059 0.000 3.091 1105 T HA 0.196 4.546 4.350 -0.001 0.000 0.277 1105 T C 0.042 174.546 174.700 -0.327 0.000 0.996 1105 T CA -0.232 61.826 62.100 -0.070 0.000 0.897 1105 T CB -0.262 68.574 68.868 -0.053 0.000 1.109 1105 T HN 0.304 nan 8.240 nan 0.000 0.534 1106 T N 2.912 117.291 114.554 -0.292 0.000 2.744 1106 T HA 0.488 4.838 4.350 -0.001 0.000 0.291 1106 T C 1.501 175.863 174.700 -0.563 0.000 0.957 1106 T CA -0.564 61.238 62.100 -0.496 0.000 1.002 1106 T CB 0.881 69.359 68.868 -0.650 0.000 0.919 1106 T HN 0.212 nan 8.240 nan 0.000 0.468 1107 L N 3.865 124.804 121.223 -0.474 0.000 1.997 1107 L HA -0.202 4.138 4.340 -0.001 0.000 0.216 1107 L C 1.240 178.073 176.870 -0.061 0.000 1.074 1107 L CA 1.576 56.260 54.840 -0.260 0.000 0.763 1107 L CB -0.746 41.190 42.059 -0.207 0.000 0.890 1107 L HN 0.732 nan 8.230 nan 0.000 0.434 1108 Y N -1.312 118.986 120.300 -0.004 0.000 2.845 1108 Y HA -0.430 4.120 4.550 -0.001 0.000 0.468 1108 Y C 2.045 177.950 175.900 0.008 0.000 1.163 1108 Y CA 1.347 59.450 58.100 0.006 0.000 2.636 1108 Y CB -1.284 37.190 38.460 0.022 0.000 1.194 1108 Y HN 0.206 nan 8.280 nan 0.000 0.626 1109 E N 1.407 121.743 120.200 0.228 0.000 2.415 1109 E HA 0.145 4.495 4.350 -0.001 0.000 0.197 1109 E C 0.311 176.963 176.600 0.086 0.000 1.007 1109 E CA 0.454 56.919 56.400 0.109 0.000 0.890 1109 E CB 0.638 30.378 29.700 0.067 0.000 0.891 1109 E HN 0.341 nan 8.360 nan 0.000 0.496 1110 K N -0.304 120.169 120.400 0.122 0.000 2.578 1110 K HA 0.378 4.697 4.320 -0.001 0.000 0.269 1110 K C -2.073 174.633 176.600 0.177 0.000 0.941 1110 K CA -0.513 55.831 56.287 0.096 0.000 0.847 1110 K CB 1.770 34.297 32.500 0.045 0.000 1.397 1110 K HN -0.095 nan 8.250 nan 0.000 0.422 1111 F N 0.647 120.556 119.950 -0.069 0.000 2.650 1111 F HA 0.415 4.942 4.527 -0.001 0.000 0.310 1111 F C -1.518 174.191 175.800 -0.151 0.000 1.112 1111 F CA -0.171 57.765 58.000 -0.106 0.000 0.986 1111 F CB 2.444 41.353 39.000 -0.152 0.000 1.285 1111 F HN 0.355 nan 8.300 nan 0.000 0.440 1112 T N 4.348 118.617 114.554 -0.474 0.000 2.949 1112 T HA 0.325 4.674 4.350 -0.001 0.000 0.300 1112 T C -1.517 173.095 174.700 -0.147 0.000 0.988 1112 T CA -0.454 61.508 62.100 -0.229 0.000 0.993 1112 T CB 0.597 69.361 68.868 -0.173 0.000 0.984 1112 T HN 0.252 nan 8.240 nan 0.000 0.442 1113 Y N 2.378 122.678 120.300 -0.000 0.000 2.393 1113 Y HA 0.496 5.045 4.550 -0.001 0.000 0.338 1113 Y C 1.046 176.935 175.900 -0.019 0.000 1.029 1113 Y CA -1.651 56.462 58.100 0.020 0.000 1.239 1113 Y CB -0.006 38.500 38.460 0.077 0.000 1.170 1113 Y HN 0.846 nan 8.280 nan 0.000 0.515 1114 A N 3.413 126.296 122.820 0.105 0.000 2.584 1114 A HA 0.316 4.635 4.320 -0.001 0.000 0.239 1114 A C 1.089 178.730 177.584 0.095 0.000 1.043 1114 A CA 0.316 52.390 52.037 0.061 0.000 0.756 1114 A CB -0.337 18.650 19.000 -0.022 0.000 0.963 1114 A HN 0.961 nan 8.150 nan 0.000 0.511 1115 G N 1.060 109.924 108.800 0.107 0.000 2.414 1115 G HA2 0.327 4.286 3.960 -0.001 0.000 0.236 1115 G HA3 0.327 4.286 3.960 -0.001 0.000 0.236 1115 G C 0.606 175.566 174.900 0.100 0.000 1.293 1115 G CA -0.058 45.102 45.100 0.100 0.000 0.869 1115 G HN 0.702 nan 8.290 nan 0.000 0.556 1116 I N 0.513 121.131 120.570 0.081 0.000 3.136 1116 I HA 0.082 4.252 4.170 -0.001 0.000 0.262 1116 I C 1.884 178.050 176.117 0.082 0.000 1.132 1116 I CA -0.100 61.248 61.300 0.080 0.000 1.450 1116 I CB -0.139 37.891 38.000 0.050 0.000 1.315 1116 I HN 0.390 nan 8.210 nan 0.000 0.460 1117 D N 0.863 121.304 120.400 0.069 0.000 2.095 1117 D HA -0.160 4.479 4.640 -0.001 0.000 0.264 1117 D C 0.815 177.156 176.300 0.068 0.000 1.305 1117 D CA 1.335 55.373 54.000 0.063 0.000 1.096 1117 D CB -0.229 40.604 40.800 0.055 0.000 1.843 1117 D HN 0.311 nan 8.370 nan 0.000 0.618 1118 c N -2.406 116.231 118.600 0.062 0.000 0.168 1118 c HA -0.174 4.396 4.570 -0.001 0.000 0.017 1118 c C 0.520 174.642 174.090 0.054 0.000 0.171 1118 c CA -0.296 56.067 56.329 0.058 0.000 0.499 1118 c CB -1.119 41.431 42.510 0.066 0.000 3.212 1118 c HN 0.446 nan 8.230 nan 0.000 1.118 1119 S N 1.749 117.477 115.700 0.047 0.000 3.483 1119 S HA 0.492 4.962 4.470 -0.001 0.000 0.274 1119 S C 0.490 175.123 174.600 0.055 0.000 1.289 1119 S CA 0.304 58.531 58.200 0.045 0.000 0.938 1119 S CB 0.111 63.331 63.200 0.033 0.000 1.453 1119 S HN 1.073 nan 8.310 nan 0.000 0.494 1120 A N 0.000 122.863 122.820 0.071 0.000 2.254 1120 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 1120 A CA 0.000 52.093 52.037 0.094 0.000 0.836 1120 A CB 0.000 19.074 19.000 0.124 0.000 0.831 1120 A HN 0.000 nan 8.150 nan 0.000 0.486