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 3lxk_1_A DATA FIRST_RESID 815 DATA SEQUENCE TIFEERHLKY ISQLGKGNFG SVELCRYDPL GDNTGALVAV KQLQHSGPDQ DATA SEQUENCE QRDFQREIQI LKALHSDFIV KYRGVSYGPG RQSLRLVMEY LPSGCLRDFL DATA SEQUENCE QRHRARLDAS RLLLYSSQIC KGMEYLGSRR CVHRDLAARN ILVESEAHVK DATA SEQUENCE IADFGLAKLL PLDKDYYVVR EPGQSPIFWY APESLSDNIF SRQSDVWSFG DATA SEQUENCE VVLYELFTYC DKSCSPSAEF LRMMXXXXXV PALSRLLELL EEGQRLPAPP DATA SEQUENCE ACPAEVHELM KLCWAPSPQD RPSFSALGPQ LDML 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 815 T HA 0.000 nan 4.350 nan 0.000 0.228 815 T C 0.000 174.728 174.700 0.047 0.000 1.109 815 T CA 0.000 62.104 62.100 0.007 0.000 1.349 815 T CB 0.000 68.949 68.868 0.134 0.000 0.612 816 I N 2.189 122.722 120.570 -0.062 0.000 2.362 816 I HA 0.606 4.275 4.170 -0.835 0.000 0.289 816 I C -1.020 175.018 176.117 -0.133 0.000 0.994 816 I CA -1.116 60.209 61.300 0.040 0.000 1.158 816 I CB 1.210 39.278 38.000 0.113 0.000 1.315 816 I HN 0.075 nan 8.210 nan 0.000 0.451 817 F N 4.434 124.321 119.950 -0.106 0.000 2.427 817 F HA 0.346 4.287 4.527 -0.978 0.000 0.346 817 F C 0.669 176.519 175.800 0.084 0.000 1.120 817 F CA -0.706 57.190 58.000 -0.174 0.000 1.033 817 F CB 1.167 39.924 39.000 -0.404 0.000 1.126 817 F HN 0.370 nan 8.300 nan 0.000 0.462 818 E N 3.288 123.740 120.200 0.419 0.000 2.290 818 E HA 0.021 3.869 4.350 -0.835 0.000 0.277 818 E C 0.656 177.409 176.600 0.255 0.000 1.035 818 E CA -0.255 56.299 56.400 0.257 0.000 0.873 818 E CB 0.947 30.700 29.700 0.088 0.000 1.029 818 E HN 0.591 nan 8.360 nan 0.000 0.419 819 E N 3.128 123.414 120.200 0.144 0.000 2.108 819 E HA -0.278 3.571 4.350 -0.835 0.000 0.203 819 E C 1.961 178.604 176.600 0.071 0.000 1.022 819 E CA 1.666 58.132 56.400 0.110 0.000 0.823 819 E CB -0.139 29.602 29.700 0.068 0.000 0.744 819 E HN 0.573 nan 8.360 nan 0.000 0.456 820 R N -0.027 120.446 120.500 -0.045 0.000 2.193 820 R HA -0.110 3.728 4.340 -0.835 0.000 0.229 820 R C 1.505 177.772 176.300 -0.055 0.000 1.110 820 R CA 1.390 57.430 56.100 -0.101 0.000 0.988 820 R CB -0.403 29.775 30.300 -0.203 0.000 0.871 820 R HN 0.231 nan 8.270 nan 0.000 0.458 821 H N 0.327 119.415 119.070 0.030 0.000 2.575 821 H HA 0.281 4.332 4.556 -0.841 0.000 0.267 821 H C 0.217 175.522 175.328 -0.039 0.000 0.966 821 H CA -0.166 55.798 56.048 -0.140 0.000 1.165 821 H CB 0.248 29.699 29.762 -0.518 0.000 1.433 821 H HN 0.081 nan 8.280 nan 0.000 0.544 822 L N 2.573 123.962 121.223 0.277 0.000 2.325 822 L HA 0.136 3.975 4.340 -0.835 0.000 0.284 822 L C -0.049 176.916 176.870 0.158 0.000 1.089 822 L CA -0.309 54.696 54.840 0.275 0.000 0.836 822 L CB 0.439 42.652 42.059 0.257 0.000 1.184 822 L HN -0.225 nan 8.230 nan 0.000 0.444 823 K N 4.174 124.646 120.400 0.120 0.000 2.240 823 K HA 0.210 4.029 4.320 -0.835 0.000 0.271 823 K C -0.729 175.921 176.600 0.084 0.000 1.018 823 K CA -0.719 55.622 56.287 0.090 0.000 0.874 823 K CB 1.380 33.907 32.500 0.045 0.000 1.098 823 K HN 0.267 nan 8.250 nan 0.000 0.458 824 Y N 3.903 124.206 120.300 0.005 0.000 2.480 824 Y HA 0.076 4.123 4.550 -0.839 0.000 0.341 824 Y C 0.739 176.626 175.900 -0.022 0.000 1.031 824 Y CA 0.176 58.269 58.100 -0.012 0.000 1.295 824 Y CB 0.233 38.688 38.460 -0.008 0.000 1.162 824 Y HN 0.598 nan 8.280 nan 0.000 0.523 825 I N 3.329 123.381 120.570 -0.864 0.000 2.947 825 I HA 0.080 3.749 4.170 -0.835 0.000 0.263 825 I C 0.271 175.817 176.117 -0.951 0.000 1.130 825 I CA 0.621 61.462 61.300 -0.764 0.000 1.448 825 I CB 0.152 37.911 38.000 -0.402 0.000 1.222 825 I HN 0.628 nan 8.210 nan 0.000 0.453 826 S N -0.676 114.442 115.700 -0.970 0.000 2.595 826 S HA 0.367 4.335 4.470 -0.835 0.000 0.270 826 S C -1.357 173.176 174.600 -0.112 0.000 1.145 826 S CA -1.074 56.882 58.200 -0.407 0.000 0.825 826 S CB 1.685 64.761 63.200 -0.208 0.000 1.107 826 S HN -0.044 nan 8.310 nan 0.000 0.461 827 Q N 0.942 120.780 119.800 0.064 0.000 2.261 827 Q HA 0.476 4.315 4.340 -0.835 0.000 0.252 827 Q C 0.395 176.419 176.000 0.040 0.000 0.915 827 Q CA -0.263 55.597 55.803 0.094 0.000 0.915 827 Q CB 1.316 30.114 28.738 0.100 0.000 1.204 827 Q HN 0.766 nan 8.270 nan 0.000 0.421 828 L N 0.017 121.263 121.223 0.040 0.000 2.470 828 L HA 0.355 4.194 4.340 -0.835 0.000 0.219 828 L C 0.976 177.872 176.870 0.042 0.000 1.071 828 L CA 0.382 55.251 54.840 0.048 0.000 0.850 828 L CB 0.505 42.603 42.059 0.064 0.000 1.040 828 L HN 0.752 nan 8.230 nan 0.000 0.475 829 G N 0.272 109.091 108.800 0.031 0.000 2.320 829 G HA2 0.377 3.836 3.960 -0.835 0.000 0.296 829 G HA3 0.377 3.836 3.960 -0.835 0.000 0.296 829 G C -2.000 172.901 174.900 0.002 0.000 1.306 829 G CA -0.562 44.548 45.100 0.016 0.000 0.836 829 G HN 0.011 nan 8.290 nan 0.000 0.517 830 K N -1.536 118.855 120.400 -0.015 0.000 2.579 830 K HA 0.842 4.661 4.320 -0.835 0.000 0.284 830 K C -0.525 176.044 176.600 -0.051 0.000 0.990 830 K CA -0.610 55.656 56.287 -0.034 0.000 0.880 830 K CB 2.078 34.554 32.500 -0.039 0.000 1.488 830 K HN 2.161 nan 8.250 nan 0.000 0.425 831 G N 0.407 109.165 108.800 -0.069 0.000 2.404 831 G HA2 0.220 3.678 3.960 -0.835 0.000 0.298 831 G HA3 0.220 3.678 3.960 -0.835 0.000 0.298 831 G C -1.253 173.592 174.900 -0.091 0.000 1.577 831 G CA -0.900 44.149 45.100 -0.085 0.000 0.847 831 G HN 0.672 nan 8.290 nan 0.000 0.598 832 N N 0.037 118.665 118.700 -0.119 0.000 2.699 832 N HA -0.219 4.020 4.740 -0.835 0.000 0.256 832 N C 0.706 176.237 175.510 0.034 0.000 0.993 832 N CA 1.759 54.766 53.050 -0.073 0.000 0.759 832 N CB -1.007 37.483 38.487 0.005 0.000 0.906 832 N HN 1.272 nan 8.380 nan 0.000 0.541 833 F N -4.045 115.842 119.950 -0.105 0.000 2.748 833 F HA -0.261 3.764 4.527 -0.838 0.000 0.370 833 F C 1.303 176.969 175.800 -0.224 0.000 0.620 833 F CA 1.228 59.122 58.000 -0.176 0.000 1.233 833 F CB -1.376 37.517 39.000 -0.178 0.000 1.708 833 F HN 0.392 nan 8.300 nan 0.000 0.298 834 G N -0.225 108.543 108.800 -0.054 0.000 2.568 834 G HA2 0.689 4.148 3.960 -0.835 0.000 0.313 834 G HA3 0.689 4.148 3.960 -0.835 0.000 0.313 834 G C -0.819 174.027 174.900 -0.090 0.000 1.227 834 G CA -0.020 45.011 45.100 -0.117 0.000 0.979 834 G HN 0.546 nan 8.290 nan 0.000 0.486 835 S N -1.389 114.257 115.700 -0.090 0.000 2.549 835 S HA 0.725 4.694 4.470 -0.835 0.000 0.280 835 S C -1.125 173.463 174.600 -0.020 0.000 1.109 835 S CA -0.715 57.459 58.200 -0.045 0.000 0.905 835 S CB 1.999 65.176 63.200 -0.038 0.000 1.081 835 S HN 0.679 nan 8.310 nan 0.000 0.477 836 V N 2.077 121.995 119.914 0.008 0.000 2.459 836 V HA 0.541 4.160 4.120 -0.835 0.000 0.295 836 V C -0.282 175.834 176.094 0.037 0.000 1.029 836 V CA -0.505 61.811 62.300 0.025 0.000 0.874 836 V CB 1.306 33.151 31.823 0.037 0.000 0.985 836 V HN 0.983 nan 8.190 nan 0.000 0.438 837 E N 2.880 123.104 120.200 0.041 0.000 2.227 837 E HA 0.513 4.362 4.350 -0.835 0.000 0.268 837 E C -1.213 175.363 176.600 -0.040 0.000 0.907 837 E CA -1.082 55.355 56.400 0.061 0.000 0.786 837 E CB 2.758 32.573 29.700 0.192 0.000 1.191 837 E HN 0.469 nan 8.360 nan 0.000 0.411 838 L N 2.613 123.751 121.223 -0.142 0.000 2.313 838 L HA 0.282 4.121 4.340 -0.835 0.000 0.282 838 L C -1.238 175.469 176.870 -0.272 0.000 1.092 838 L CA 0.017 54.671 54.840 -0.310 0.000 0.831 838 L CB 0.162 41.951 42.059 -0.451 0.000 1.159 838 L HN 0.609 nan 8.230 nan 0.000 0.442 839 C N 4.328 123.507 119.300 -0.203 0.000 2.848 839 C HA 0.621 4.580 4.460 -0.835 0.000 0.317 839 C C -0.037 174.900 174.990 -0.088 0.000 1.260 839 C CA -1.007 57.946 59.018 -0.108 0.000 1.656 839 C CB 2.077 29.818 27.740 0.001 0.000 2.174 839 C HN 0.843 nan 8.230 nan 0.000 0.479 840 R N 0.688 121.173 120.500 -0.024 0.000 2.338 840 R HA 0.361 4.200 4.340 -0.835 0.000 0.317 840 R C -1.604 174.778 176.300 0.136 0.000 0.968 840 R CA -0.361 55.757 56.100 0.031 0.000 0.849 840 R CB 0.649 30.949 30.300 -0.001 0.000 1.128 840 R HN 0.793 nan 8.270 nan 0.000 0.448 841 Y N 3.621 123.957 120.300 0.060 0.000 2.539 841 Y HA 0.122 4.198 4.550 -0.790 0.000 0.352 841 Y C -0.658 175.284 175.900 0.070 0.000 1.004 841 Y CA -0.244 57.934 58.100 0.129 0.000 1.278 841 Y CB 0.663 39.276 38.460 0.255 0.000 1.136 841 Y HN 0.582 nan 8.280 nan 0.000 0.528 842 D N 8.387 128.631 120.400 -0.260 0.000 2.607 842 D HA 0.278 4.416 4.640 -0.835 0.000 0.318 842 D C -1.940 174.117 176.300 -0.404 0.000 1.212 842 D CA -1.971 51.892 54.000 -0.228 0.000 0.861 842 D CB 0.835 41.578 40.800 -0.095 0.000 1.064 842 D HN 0.299 nan 8.370 nan 0.000 0.500 843 P HA -0.106 nan 4.420 nan 0.000 0.222 843 P C 1.394 178.377 177.300 -0.528 0.000 1.147 843 P CA 0.588 63.069 63.100 -1.032 0.000 0.790 843 P CB 0.495 31.657 31.700 -0.898 0.000 0.780 844 L N -1.632 119.416 121.223 -0.291 0.000 2.341 844 L HA 0.188 4.027 4.340 -0.835 0.000 0.214 844 L C 1.747 178.550 176.870 -0.112 0.000 1.115 844 L CA 0.870 55.612 54.840 -0.162 0.000 0.820 844 L CB -1.126 40.868 42.059 -0.108 0.000 0.944 844 L HN 0.082 nan 8.230 nan 0.000 0.452 845 G N 1.239 109.971 108.800 -0.115 0.000 2.160 845 G HA2 -0.289 3.170 3.960 -0.835 0.000 0.251 845 G HA3 -0.289 3.170 3.960 -0.835 0.000 0.251 845 G C 0.221 175.097 174.900 -0.040 0.000 1.008 845 G CA 0.619 45.683 45.100 -0.059 0.000 0.724 845 G HN 0.597 nan 8.290 nan 0.000 0.514 846 D N -0.675 119.698 120.400 -0.045 0.000 2.440 846 D HA 0.168 4.307 4.640 -0.835 0.000 0.216 846 D C 1.009 177.295 176.300 -0.023 0.000 1.150 846 D CA -0.176 53.807 54.000 -0.029 0.000 0.832 846 D CB -0.336 40.447 40.800 -0.029 0.000 0.992 846 D HN 0.205 nan 8.370 nan 0.000 0.502 847 N N -0.147 118.537 118.700 -0.026 0.000 2.776 847 N HA -0.167 4.072 4.740 -0.835 0.000 0.250 847 N C 0.636 176.138 175.510 -0.013 0.000 1.112 847 N CA 1.482 54.521 53.050 -0.019 0.000 0.733 847 N CB -2.162 36.317 38.487 -0.013 0.000 1.097 847 N HN 0.616 nan 8.380 nan 0.000 0.558 848 T N -4.270 110.274 114.554 -0.017 0.000 3.023 848 T HA 0.319 4.167 4.350 -0.835 0.000 0.253 848 T C 1.129 175.829 174.700 0.001 0.000 1.038 848 T CA 0.388 62.484 62.100 -0.007 0.000 0.962 848 T CB 0.488 69.350 68.868 -0.011 0.000 1.018 848 T HN 0.353 nan 8.240 nan 0.000 0.521 849 G N 1.295 110.091 108.800 -0.007 0.000 2.699 849 G HA2 0.494 3.953 3.960 -0.835 0.000 0.246 849 G HA3 0.494 3.953 3.960 -0.835 0.000 0.246 849 G C 0.221 175.158 174.900 0.061 0.000 1.219 849 G CA -0.348 44.763 45.100 0.018 0.000 0.866 849 G HN 0.702 nan 8.290 nan 0.000 0.572 850 A N -0.109 122.778 122.820 0.110 0.000 2.477 850 A HA 0.459 4.278 4.320 -0.835 0.000 0.246 850 A C 0.565 178.221 177.584 0.119 0.000 1.078 850 A CA -0.332 51.778 52.037 0.122 0.000 0.770 850 A CB 0.063 19.151 19.000 0.148 0.000 1.011 850 A HN 0.609 nan 8.150 nan 0.000 0.494 851 L N 2.704 123.985 121.223 0.098 0.000 2.410 851 L HA 0.387 4.226 4.340 -0.835 0.000 0.273 851 L C 0.164 177.082 176.870 0.080 0.000 1.152 851 L CA -0.251 54.617 54.840 0.047 0.000 0.855 851 L CB 0.552 42.644 42.059 0.055 0.000 1.129 851 L HN 0.634 nan 8.230 nan 0.000 0.463 852 V N 0.368 120.273 119.914 -0.015 0.000 3.040 852 V HA 0.897 4.516 4.120 -0.835 0.000 0.312 852 V C -0.294 175.752 176.094 -0.081 0.000 1.115 852 V CA -0.937 61.349 62.300 -0.023 0.000 0.998 852 V CB 1.781 33.535 31.823 -0.115 0.000 1.042 852 V HN 0.767 nan 8.190 nan 0.000 0.433 853 A N 2.340 125.146 122.820 -0.024 0.000 2.276 853 A HA 0.832 4.651 4.320 -0.835 0.000 0.316 853 A C -0.568 176.980 177.584 -0.061 0.000 1.229 853 A CA -0.595 51.433 52.037 -0.016 0.000 0.851 853 A CB 1.058 20.113 19.000 0.091 0.000 1.165 853 A HN 1.360 nan 8.150 nan 0.000 0.513 854 V N 3.401 123.284 119.914 -0.051 0.000 2.407 854 V HA 0.371 3.990 4.120 -0.835 0.000 0.291 854 V C 0.080 176.177 176.094 0.005 0.000 1.018 854 V CA -0.642 61.626 62.300 -0.054 0.000 0.842 854 V CB 1.391 33.178 31.823 -0.060 0.000 0.996 854 V HN 0.940 nan 8.190 nan 0.000 0.426 855 K N 5.000 125.427 120.400 0.046 0.000 2.138 855 K HA 0.687 4.506 4.320 -0.835 0.000 0.263 855 K C -0.596 176.053 176.600 0.082 0.000 0.965 855 K CA -0.546 55.788 56.287 0.079 0.000 0.868 855 K CB 1.138 33.737 32.500 0.166 0.000 1.083 855 K HN 0.812 nan 8.250 nan 0.000 0.443 856 Q N 3.700 123.432 119.800 -0.113 0.000 2.511 856 Q HA 0.284 4.123 4.340 -0.835 0.000 0.289 856 Q C -0.872 174.823 176.000 -0.508 0.000 1.021 856 Q CA -0.942 54.663 55.803 -0.330 0.000 0.785 856 Q CB 0.785 29.443 28.738 -0.134 0.000 1.472 856 Q HN 0.531 nan 8.270 nan 0.000 0.411 857 L N 1.628 122.450 121.223 -0.668 0.000 2.485 857 L HA 0.010 3.849 4.340 -0.835 0.000 0.275 857 L C 1.638 178.360 176.870 -0.247 0.000 1.207 857 L CA 0.195 54.778 54.840 -0.428 0.000 0.855 857 L CB 0.152 41.989 42.059 -0.370 0.000 1.114 857 L HN 0.715 nan 8.230 nan 0.000 0.485 858 Q N 1.777 121.447 119.800 -0.217 0.000 2.123 858 Q HA -0.050 3.788 4.340 -0.835 0.000 0.199 858 Q C 0.100 176.060 176.000 -0.066 0.000 0.966 858 Q CA 1.119 56.839 55.803 -0.139 0.000 0.845 858 Q CB 0.106 28.770 28.738 -0.122 0.000 0.907 858 Q HN 0.663 nan 8.270 nan 0.000 0.439 859 H N -3.373 115.687 119.070 -0.017 0.000 2.990 859 H HA 0.438 4.494 4.556 -0.834 0.000 0.343 859 H C -0.990 174.318 175.328 -0.033 0.000 1.270 859 H CA -1.072 54.964 56.048 -0.018 0.000 1.118 859 H CB 0.946 30.710 29.762 0.003 0.000 1.861 859 H HN -0.220 nan 8.280 nan 0.000 0.544 860 S N -0.405 115.398 115.700 0.172 0.000 2.560 860 S HA 0.469 4.438 4.470 -0.835 0.000 0.284 860 S C 0.407 175.076 174.600 0.115 0.000 1.327 860 S CA 0.563 58.815 58.200 0.087 0.000 1.055 860 S CB 0.666 63.900 63.200 0.057 0.000 0.868 860 S HN 0.830 nan 8.310 nan 0.000 0.506 861 G N 2.297 111.108 108.800 0.017 0.000 2.703 861 G HA2 0.532 3.990 3.960 -0.835 0.000 0.294 861 G HA3 0.532 3.990 3.960 -0.835 0.000 0.294 861 G C -2.933 171.938 174.900 -0.048 0.000 1.451 861 G CA -0.921 44.160 45.100 -0.031 0.000 0.869 861 G HN 0.421 nan 8.290 nan 0.000 0.516 862 P HA 0.153 nan 4.420 nan 0.000 0.218 862 P C 0.691 177.960 177.300 -0.050 0.000 1.147 862 P CA 0.565 63.644 63.100 -0.034 0.000 0.863 862 P CB 0.865 32.549 31.700 -0.026 0.000 0.812 863 D N 0.089 120.440 120.400 -0.082 0.000 2.144 863 D HA -0.132 4.007 4.640 -0.835 0.000 0.200 863 D C 2.068 178.299 176.300 -0.114 0.000 0.978 863 D CA 1.212 55.156 54.000 -0.094 0.000 0.833 863 D CB -0.378 40.353 40.800 -0.116 0.000 0.961 863 D HN 0.089 nan 8.370 nan 0.000 0.470 864 Q N 0.068 119.761 119.800 -0.179 0.000 2.119 864 Q HA -0.132 3.707 4.340 -0.835 0.000 0.201 864 Q C 2.003 177.980 176.000 -0.037 0.000 0.972 864 Q CA 0.974 56.668 55.803 -0.182 0.000 0.847 864 Q CB -0.164 28.372 28.738 -0.336 0.000 0.903 864 Q HN 0.135 nan 8.270 nan 0.000 0.433 865 Q N 0.562 120.355 119.800 -0.011 0.000 2.084 865 Q HA -0.144 3.695 4.340 -0.835 0.000 0.202 865 Q C 1.944 177.996 176.000 0.086 0.000 0.978 865 Q CA 1.707 57.557 55.803 0.078 0.000 0.844 865 Q CB -0.118 28.651 28.738 0.052 0.000 0.898 865 Q HN 0.307 nan 8.270 nan 0.000 0.426 866 R N -0.151 120.365 120.500 0.027 0.000 2.083 866 R HA -0.171 3.668 4.340 -0.835 0.000 0.237 866 R C 1.287 177.595 176.300 0.013 0.000 1.137 866 R CA 1.920 58.026 56.100 0.010 0.000 0.951 866 R CB -0.326 29.965 30.300 -0.015 0.000 0.851 866 R HN 0.302 nan 8.270 nan 0.000 0.434 867 D N -0.153 120.257 120.400 0.016 0.000 2.144 867 D HA -0.170 3.969 4.640 -0.835 0.000 0.199 867 D C 1.567 177.924 176.300 0.096 0.000 0.984 867 D CA 0.926 54.940 54.000 0.024 0.000 0.834 867 D CB -0.315 40.490 40.800 0.009 0.000 0.955 867 D HN 0.186 nan 8.370 nan 0.000 0.465 868 F N 1.848 121.774 119.950 -0.040 0.000 2.146 868 F HA -0.187 3.847 4.527 -0.822 0.000 0.298 868 F C 2.694 178.482 175.800 -0.020 0.000 1.096 868 F CA 2.012 59.997 58.000 -0.024 0.000 1.275 868 F CB -0.878 38.108 39.000 -0.023 0.000 1.008 868 F HN 0.018 nan 8.300 nan 0.000 0.480 869 Q N 0.573 120.325 119.800 -0.080 0.000 2.135 869 Q HA -0.215 3.624 4.340 -0.835 0.000 0.204 869 Q C 2.322 178.233 176.000 -0.148 0.000 0.981 869 Q CA 2.156 57.862 55.803 -0.162 0.000 0.856 869 Q CB -1.042 27.661 28.738 -0.057 0.000 0.902 869 Q HN 0.574 nan 8.270 nan 0.000 0.425 870 R N -0.165 120.280 120.500 -0.091 0.000 2.066 870 R HA -0.074 3.765 4.340 -0.835 0.000 0.232 870 R C 2.461 178.695 176.300 -0.110 0.000 1.131 870 R CA 1.439 57.484 56.100 -0.092 0.000 0.955 870 R CB -0.188 30.070 30.300 -0.071 0.000 0.851 870 R HN 0.806 nan 8.270 nan 0.000 0.432 871 E N 1.037 121.189 120.200 -0.081 0.000 2.058 871 E HA -0.234 3.615 4.350 -0.835 0.000 0.194 871 E C 1.870 178.385 176.600 -0.142 0.000 0.997 871 E CA 1.429 57.795 56.400 -0.056 0.000 0.801 871 E CB -0.079 29.662 29.700 0.067 0.000 0.746 871 E HN 0.309 nan 8.360 nan 0.000 0.450 872 I N 0.898 121.320 120.570 -0.247 0.000 2.208 872 I HA -0.300 3.369 4.170 -0.835 0.000 0.245 872 I C 2.633 178.590 176.117 -0.267 0.000 1.097 872 I CA 1.044 62.187 61.300 -0.261 0.000 1.363 872 I CB -0.281 37.507 38.000 -0.354 0.000 1.051 872 I HN 0.221 nan 8.210 nan 0.000 0.413 873 Q N 0.350 120.011 119.800 -0.231 0.000 2.119 873 Q HA -0.097 3.742 4.340 -0.835 0.000 0.201 873 Q C 2.319 178.168 176.000 -0.251 0.000 0.972 873 Q CA 1.423 57.090 55.803 -0.227 0.000 0.847 873 Q CB -0.178 28.466 28.738 -0.156 0.000 0.903 873 Q HN 0.577 nan 8.270 nan 0.000 0.433 874 I N 0.345 120.776 120.570 -0.231 0.000 2.113 874 I HA -0.299 3.370 4.170 -0.835 0.000 0.238 874 I C 2.282 178.169 176.117 -0.383 0.000 1.070 874 I CA 0.859 62.001 61.300 -0.263 0.000 1.332 874 I CB -0.359 37.512 38.000 -0.214 0.000 1.044 874 I HN 0.159 nan 8.210 nan 0.000 0.402 875 L N 1.273 122.245 121.223 -0.418 0.000 2.046 875 L HA -0.232 3.606 4.340 -0.835 0.000 0.208 875 L C 2.493 179.072 176.870 -0.485 0.000 1.077 875 L CA 1.889 56.447 54.840 -0.471 0.000 0.747 875 L CB -0.757 41.140 42.059 -0.269 0.000 0.896 875 L HN 0.129 nan 8.230 nan 0.000 0.432 876 K N -0.613 119.382 120.400 -0.675 0.000 2.113 876 K HA -0.168 3.650 4.320 -0.835 0.000 0.208 876 K C 1.626 177.877 176.600 -0.582 0.000 1.047 876 K CA 1.465 57.140 56.287 -1.020 0.000 0.928 876 K CB -0.206 31.663 32.500 -1.052 0.000 0.716 876 K HN 0.428 nan 8.250 nan 0.000 0.446 877 A N 0.679 123.243 122.820 -0.427 0.000 2.251 877 A HA 0.212 4.031 4.320 -0.835 0.000 0.209 877 A C 0.336 177.707 177.584 -0.355 0.000 1.187 877 A CA -0.144 51.722 52.037 -0.285 0.000 0.823 877 A CB -0.047 18.849 19.000 -0.173 0.000 0.846 877 A HN 0.194 nan 8.150 nan 0.000 0.486 878 L N 1.479 122.415 121.223 -0.480 0.000 2.282 878 L HA 0.393 4.232 4.340 -0.835 0.000 0.288 878 L C -0.607 175.989 176.870 -0.457 0.000 1.033 878 L CA -0.474 54.221 54.840 -0.240 0.000 0.807 878 L CB 0.859 42.821 42.059 -0.163 0.000 1.209 878 L HN 0.290 nan 8.230 nan 0.000 0.423 879 H N 2.367 121.532 119.070 0.160 0.000 2.953 879 H HA 0.414 4.459 4.556 -0.851 0.000 0.290 879 H C -0.962 174.214 175.328 -0.252 0.000 1.113 879 H CA -0.245 55.788 56.048 -0.026 0.000 1.454 879 H CB 1.922 31.671 29.762 -0.021 0.000 1.525 879 H HN 0.529 nan 8.280 nan 0.000 0.505 880 S N 1.695 117.303 115.700 -0.155 0.000 2.537 880 S HA 0.124 4.093 4.470 -0.835 0.000 0.270 880 S C 0.209 174.666 174.600 -0.239 0.000 1.142 880 S CA -0.664 57.349 58.200 -0.311 0.000 0.870 880 S CB 1.511 64.484 63.200 -0.378 0.000 1.112 880 S HN 0.390 nan 8.310 nan 0.000 0.466 881 D N 2.015 122.143 120.400 -0.452 0.000 2.309 881 D HA 0.006 4.145 4.640 -0.835 0.000 0.212 881 D C 0.581 176.601 176.300 -0.466 0.000 0.968 881 D CA 1.378 55.038 54.000 -0.566 0.000 0.882 881 D CB -0.115 40.078 40.800 -1.011 0.000 0.918 881 D HN 0.625 nan 8.370 nan 0.000 0.503 882 F N -0.151 119.872 119.950 0.122 0.000 2.668 882 F HA 0.247 4.275 4.527 -0.831 0.000 0.301 882 F C 0.468 176.340 175.800 0.121 0.000 1.106 882 F CA -0.399 57.681 58.000 0.134 0.000 1.289 882 F CB 0.823 39.884 39.000 0.103 0.000 1.006 882 F HN -0.261 nan 8.300 nan 0.000 0.535 883 I N 0.833 121.521 120.570 0.197 0.000 2.498 883 I HA 0.189 3.858 4.170 -0.835 0.000 0.290 883 I C -0.029 176.177 176.117 0.148 0.000 1.032 883 I CA -1.057 60.388 61.300 0.240 0.000 1.073 883 I CB 1.758 39.907 38.000 0.248 0.000 1.251 883 I HN -0.335 nan 8.210 nan 0.000 0.426 884 V N 6.974 126.998 119.914 0.183 0.000 2.720 884 V HA -0.065 3.554 4.120 -0.835 0.000 0.307 884 V C 0.734 176.885 176.094 0.095 0.000 1.071 884 V CA 0.210 62.578 62.300 0.112 0.000 1.199 884 V CB 0.213 32.118 31.823 0.137 0.000 0.900 884 V HN 0.691 nan 8.190 nan 0.000 0.494 885 K N 6.321 126.754 120.400 0.056 0.000 2.383 885 K HA 0.120 3.938 4.320 -0.835 0.000 0.286 885 K C -0.473 176.177 176.600 0.083 0.000 1.051 885 K CA -0.057 56.270 56.287 0.065 0.000 0.974 885 K CB 0.410 32.936 32.500 0.043 0.000 0.968 885 K HN 0.711 nan 8.250 nan 0.000 0.475 886 Y N 3.678 123.961 120.300 -0.028 0.000 2.526 886 Y HA -0.083 4.523 4.550 0.094 0.000 0.330 886 Y C 0.755 176.655 175.900 -0.000 0.000 1.156 886 Y CA 0.352 58.429 58.100 -0.038 0.000 1.419 886 Y CB 0.562 38.976 38.460 -0.078 0.000 1.250 886 Y HN 0.514 nan 8.280 nan 0.000 0.540 887 R N 3.798 123.969 120.500 -0.548 0.000 2.167 887 R HA 0.428 4.267 4.340 -0.835 0.000 0.201 887 R C 0.567 176.578 176.300 -0.482 0.000 1.024 887 R CA 0.633 56.517 56.100 -0.362 0.000 1.053 887 R CB 0.101 30.289 30.300 -0.186 0.000 0.987 887 R HN 0.952 nan 8.270 nan 0.000 0.493 888 G N -0.352 107.857 108.800 -0.986 0.000 2.336 888 G HA2 0.292 3.751 3.960 -0.835 0.000 0.286 888 G HA3 0.292 3.751 3.960 -0.835 0.000 0.286 888 G C -1.601 173.067 174.900 -0.386 0.000 1.269 888 G CA -0.158 44.632 45.100 -0.516 0.000 0.873 888 G HN 0.123 nan 8.290 nan 0.000 0.494 889 V N -2.074 117.787 119.914 -0.087 0.000 3.078 889 V HA 0.953 4.572 4.120 -0.835 0.000 0.311 889 V C 0.016 176.008 176.094 -0.170 0.000 1.138 889 V CA -0.056 62.120 62.300 -0.206 0.000 1.007 889 V CB 1.388 33.006 31.823 -0.342 0.000 1.045 889 V HN 2.054 nan 8.190 nan 0.000 0.432 890 S N 1.877 117.448 115.700 -0.215 0.000 2.501 890 S HA 0.826 4.795 4.470 -0.835 0.000 0.301 890 S C -1.128 173.336 174.600 -0.227 0.000 1.096 890 S CA -0.553 57.584 58.200 -0.106 0.000 1.063 890 S CB 1.298 64.511 63.200 0.021 0.000 1.042 890 S HN 0.737 nan 8.310 nan 0.000 0.494 891 Y N 0.458 120.805 120.300 0.079 0.000 2.631 891 Y HA 0.725 4.779 4.550 -0.826 0.000 0.328 891 Y C 1.415 177.350 175.900 0.057 0.000 1.118 891 Y CA -0.224 57.913 58.100 0.063 0.000 1.206 891 Y CB 2.035 40.525 38.460 0.050 0.000 1.337 891 Y HN 0.891 nan 8.280 nan 0.000 0.515 892 G N -0.378 108.564 108.800 0.237 0.000 2.641 892 G HA2 0.198 3.657 3.960 -0.835 0.000 0.211 892 G HA3 0.198 3.657 3.960 -0.835 0.000 0.211 892 G C -2.259 172.697 174.900 0.093 0.000 1.338 892 G CA 0.013 45.195 45.100 0.137 0.000 0.572 892 G HN 0.423 nan 8.290 nan 0.000 1.023 893 P HA 0.562 nan 4.420 nan 0.000 0.307 893 P C -0.881 176.443 177.300 0.041 0.000 1.412 893 P CA -0.230 62.899 63.100 0.049 0.000 0.985 893 P CB 2.060 33.785 31.700 0.042 0.000 1.098 894 G N 2.493 111.292 108.800 -0.001 0.000 2.332 894 G HA2 0.465 3.924 3.960 -0.835 0.000 0.310 894 G HA3 0.465 3.924 3.960 -0.835 0.000 0.310 894 G C -0.420 174.458 174.900 -0.036 0.000 1.123 894 G CA -0.732 44.336 45.100 -0.054 0.000 0.873 894 G HN 0.374 nan 8.290 nan 0.000 0.460 895 R N 1.866 122.346 120.500 -0.035 0.000 2.247 895 R HA 0.280 4.119 4.340 -0.835 0.000 0.329 895 R C -0.448 175.888 176.300 0.060 0.000 1.014 895 R CA -0.386 55.673 56.100 -0.068 0.000 0.907 895 R CB 1.411 31.663 30.300 -0.080 0.000 1.146 895 R HN 0.541 nan 8.270 nan 0.000 0.499 896 Q N 2.184 122.078 119.800 0.157 0.000 2.337 896 Q HA 0.230 4.069 4.340 -0.835 0.000 0.264 896 Q C -1.083 175.110 176.000 0.322 0.000 1.007 896 Q CA -0.360 55.556 55.803 0.189 0.000 0.727 896 Q CB 1.759 30.573 28.738 0.126 0.000 1.256 896 Q HN 0.509 nan 8.270 nan 0.000 0.467 897 S N 3.965 119.818 115.700 0.256 0.000 2.498 897 S HA 0.021 3.990 4.470 -0.835 0.000 0.281 897 S C 0.731 175.413 174.600 0.137 0.000 1.265 897 S CA -0.230 58.011 58.200 0.068 0.000 1.071 897 S CB 0.798 63.945 63.200 -0.088 0.000 0.894 897 S HN 0.650 nan 8.310 nan 0.000 0.491 898 L N 4.081 125.357 121.223 0.088 0.000 2.286 898 L HA 0.365 4.203 4.340 -0.835 0.000 0.203 898 L C 0.470 177.475 176.870 0.224 0.000 1.068 898 L CA 1.362 56.291 54.840 0.147 0.000 0.811 898 L CB 0.094 42.207 42.059 0.091 0.000 0.989 898 L HN 0.538 nan 8.230 nan 0.000 0.467 899 R N -0.462 120.117 120.500 0.131 0.000 2.651 899 R HA 0.509 4.348 4.340 -0.835 0.000 0.278 899 R C -1.720 174.605 176.300 0.040 0.000 1.010 899 R CA -0.945 55.249 56.100 0.157 0.000 0.896 899 R CB 2.023 32.345 30.300 0.036 0.000 1.211 899 R HN -0.049 nan 8.270 nan 0.000 0.456 900 L N 2.567 123.869 121.223 0.132 0.000 2.264 900 L HA 0.409 4.247 4.340 -0.835 0.000 0.289 900 L C -1.028 175.765 176.870 -0.129 0.000 1.044 900 L CA -0.394 54.432 54.840 -0.024 0.000 0.807 900 L CB 1.766 43.873 42.059 0.079 0.000 1.192 900 L HN 0.383 nan 8.230 nan 0.000 0.425 901 V N 6.926 126.635 119.914 -0.342 0.000 2.370 901 V HA 0.512 4.131 4.120 -0.835 0.000 0.279 901 V C 0.317 176.158 176.094 -0.422 0.000 1.029 901 V CA -0.315 61.678 62.300 -0.511 0.000 0.870 901 V CB 1.141 32.298 31.823 -1.110 0.000 0.984 901 V HN 0.852 nan 8.190 nan 0.000 0.451 902 M N 3.101 122.555 119.600 -0.242 0.000 2.716 902 M HA 0.492 4.471 4.480 -0.835 0.000 0.307 902 M C 0.030 176.287 176.300 -0.072 0.000 1.223 902 M CA -0.767 54.462 55.300 -0.119 0.000 0.871 902 M CB 2.187 34.782 32.600 -0.008 0.000 1.739 902 M HN 0.795 nan 8.290 nan 0.000 0.475 903 E N 0.777 120.965 120.200 -0.019 0.000 2.442 903 E HA -0.036 3.813 4.350 -0.835 0.000 0.262 903 E C -1.512 175.137 176.600 0.081 0.000 1.004 903 E CA -0.086 56.328 56.400 0.024 0.000 0.928 903 E CB 0.490 30.195 29.700 0.009 0.000 0.937 903 E HN 0.515 nan 8.360 nan 0.000 0.446 904 Y N 3.784 124.062 120.300 -0.035 0.000 2.326 904 Y HA 0.361 4.405 4.550 -0.843 0.000 0.337 904 Y C -1.204 174.679 175.900 -0.029 0.000 1.023 904 Y CA -1.299 56.783 58.100 -0.030 0.000 1.143 904 Y CB 0.784 39.230 38.460 -0.024 0.000 1.183 904 Y HN 0.506 nan 8.280 nan 0.000 0.485 905 L N 10.009 130.944 121.223 -0.479 0.000 2.353 905 L HA 0.343 4.182 4.340 -0.835 0.000 0.270 905 L C -1.613 174.845 176.870 -0.688 0.000 1.003 905 L CA -1.796 52.742 54.840 -0.503 0.000 0.862 905 L CB 1.926 43.824 42.059 -0.269 0.000 1.221 905 L HN 0.564 nan 8.230 nan 0.000 0.430 906 P HA -0.098 nan 4.420 nan 0.000 0.222 906 P C 1.196 178.402 177.300 -0.157 0.000 1.147 906 P CA 0.880 63.645 63.100 -0.558 0.000 0.790 906 P CB 0.450 31.959 31.700 -0.318 0.000 0.780 907 S N -0.849 114.777 115.700 -0.124 0.000 2.474 907 S HA 0.165 4.134 4.470 -0.835 0.000 0.235 907 S C 1.443 176.072 174.600 0.050 0.000 0.997 907 S CA 0.931 59.151 58.200 0.034 0.000 0.949 907 S CB -0.930 62.257 63.200 -0.022 0.000 0.766 907 S HN 0.556 nan 8.310 nan 0.000 0.517 908 G N 0.360 109.127 108.800 -0.054 0.000 2.553 908 G HA2 -0.325 3.134 3.960 -0.835 0.000 0.242 908 G HA3 -0.325 3.134 3.960 -0.835 0.000 0.242 908 G C 0.209 175.096 174.900 -0.021 0.000 1.277 908 G CA -0.348 44.750 45.100 -0.004 0.000 0.910 908 G HN 0.711 nan 8.290 nan 0.000 0.576 909 C N 0.107 119.420 119.300 0.023 0.000 2.653 909 C HA 0.476 4.434 4.460 -0.835 0.000 0.421 909 C C 2.386 177.394 174.990 0.031 0.000 1.334 909 C CA 0.426 59.449 59.018 0.008 0.000 1.885 909 C CB -0.031 27.724 27.740 0.024 0.000 2.645 909 C HN 1.261 nan 8.230 nan 0.000 0.601 910 L N 4.990 126.200 121.223 -0.022 0.000 2.083 910 L HA -0.060 3.779 4.340 -0.835 0.000 0.209 910 L C 2.731 179.660 176.870 0.097 0.000 1.083 910 L CA 2.055 56.891 54.840 -0.007 0.000 0.752 910 L CB -0.990 41.013 42.059 -0.094 0.000 0.899 910 L HN 0.902 nan 8.230 nan 0.000 0.433 911 R N -0.526 120.020 120.500 0.076 0.000 2.094 911 R HA -0.248 3.591 4.340 -0.835 0.000 0.239 911 R C 2.133 178.492 176.300 0.099 0.000 1.137 911 R CA 2.188 58.344 56.100 0.094 0.000 0.943 911 R CB -0.553 29.796 30.300 0.081 0.000 0.850 911 R HN 0.533 nan 8.270 nan 0.000 0.433 912 D N -0.549 119.906 120.400 0.092 0.000 2.097 912 D HA -0.210 3.929 4.640 -0.835 0.000 0.195 912 D C 1.751 178.097 176.300 0.076 0.000 0.989 912 D CA 1.287 55.329 54.000 0.070 0.000 0.827 912 D CB -0.251 40.592 40.800 0.072 0.000 0.966 912 D HN 0.268 nan 8.370 nan 0.000 0.456 913 F N 0.604 120.554 119.950 0.001 0.000 2.095 913 F HA -0.107 3.921 4.527 -0.832 0.000 0.298 913 F C 2.091 177.939 175.800 0.081 0.000 1.104 913 F CA 1.288 59.327 58.000 0.064 0.000 1.232 913 F CB -0.203 38.851 39.000 0.091 0.000 0.987 913 F HN 0.005 nan 8.300 nan 0.000 0.475 914 L N -0.316 121.058 121.223 0.253 0.000 2.046 914 L HA -0.259 3.580 4.340 -0.835 0.000 0.208 914 L C 2.493 179.431 176.870 0.115 0.000 1.077 914 L CA 1.554 56.534 54.840 0.233 0.000 0.747 914 L CB -0.882 41.314 42.059 0.228 0.000 0.896 914 L HN 0.201 nan 8.230 nan 0.000 0.432 915 Q N -0.314 119.510 119.800 0.040 0.000 2.096 915 Q HA -0.221 3.618 4.340 -0.835 0.000 0.204 915 Q C 2.373 178.283 176.000 -0.150 0.000 0.982 915 Q CA 1.642 57.429 55.803 -0.027 0.000 0.850 915 Q CB -0.094 28.634 28.738 -0.017 0.000 0.901 915 Q HN 0.439 nan 8.270 nan 0.000 0.422 916 R N -0.558 119.763 120.500 -0.300 0.000 2.073 916 R HA -0.037 3.802 4.340 -0.835 0.000 0.229 916 R C 1.243 177.203 176.300 -0.566 0.000 1.120 916 R CA 0.977 56.771 56.100 -0.510 0.000 0.967 916 R CB 0.095 29.920 30.300 -0.791 0.000 0.862 916 R HN 0.363 nan 8.270 nan 0.000 0.436 917 H N -0.479 118.434 119.070 -0.261 0.000 2.505 917 H HA 0.209 4.263 4.556 -0.836 0.000 0.286 917 H C 1.223 176.448 175.328 -0.171 0.000 1.072 917 H CA -0.213 55.671 56.048 -0.274 0.000 1.141 917 H CB 0.213 29.668 29.762 -0.512 0.000 1.550 917 H HN 0.141 nan 8.280 nan 0.000 0.547 918 R N 1.444 121.868 120.500 -0.128 0.000 2.162 918 R HA -0.226 3.612 4.340 -0.835 0.000 0.245 918 R C 1.886 177.963 176.300 -0.373 0.000 1.129 918 R CA 2.009 57.901 56.100 -0.347 0.000 0.940 918 R CB -0.115 29.945 30.300 -0.400 0.000 0.875 918 R HN 0.302 nan 8.270 nan 0.000 0.437 919 A N 0.034 122.717 122.820 -0.228 0.000 2.209 919 A HA -0.086 3.733 4.320 -0.835 0.000 0.212 919 A C 1.998 179.528 177.584 -0.090 0.000 1.158 919 A CA 0.934 52.872 52.037 -0.166 0.000 0.742 919 A CB -0.268 18.659 19.000 -0.122 0.000 0.790 919 A HN 0.395 nan 8.150 nan 0.000 0.472 920 R N -0.866 119.603 120.500 -0.052 0.000 2.254 920 R HA 0.283 4.122 4.340 -0.835 0.000 0.193 920 R C -0.525 175.789 176.300 0.024 0.000 0.929 920 R CA 0.024 56.118 56.100 -0.011 0.000 1.038 920 R CB 0.062 30.360 30.300 -0.004 0.000 1.009 920 R HN 0.414 nan 8.270 nan 0.000 0.512 921 L N 3.273 124.535 121.223 0.065 0.000 2.265 921 L HA 0.299 4.138 4.340 -0.835 0.000 0.289 921 L C -0.656 176.293 176.870 0.133 0.000 1.033 921 L CA -1.115 53.803 54.840 0.130 0.000 0.814 921 L CB 1.419 43.638 42.059 0.267 0.000 1.203 921 L HN 0.160 nan 8.230 nan 0.000 0.423 922 D N 2.579 123.010 120.400 0.053 0.000 2.466 922 D HA 0.309 4.448 4.640 -0.835 0.000 0.262 922 D C 1.022 177.320 176.300 -0.003 0.000 1.177 922 D CA -0.362 53.666 54.000 0.046 0.000 1.035 922 D CB 1.116 41.928 40.800 0.021 0.000 1.105 922 D HN 0.390 nan 8.370 nan 0.000 0.551 923 A N 0.023 122.856 122.820 0.022 0.000 1.972 923 A HA -0.145 3.674 4.320 -0.835 0.000 0.219 923 A C 2.167 179.747 177.584 -0.007 0.000 1.169 923 A CA 1.836 53.889 52.037 0.026 0.000 0.635 923 A CB -0.996 18.094 19.000 0.150 0.000 0.810 923 A HN 0.492 nan 8.150 nan 0.000 0.446 924 S N -0.718 114.971 115.700 -0.018 0.000 2.368 924 S HA -0.164 3.805 4.470 -0.835 0.000 0.225 924 S C 2.145 176.665 174.600 -0.132 0.000 1.030 924 S CA 1.590 59.765 58.200 -0.041 0.000 0.999 924 S CB -0.314 62.868 63.200 -0.030 0.000 0.844 924 S HN 0.602 nan 8.310 nan 0.000 0.459 925 R N 1.675 122.056 120.500 -0.199 0.000 2.081 925 R HA 0.078 3.917 4.340 -0.835 0.000 0.235 925 R C 1.982 177.869 176.300 -0.689 0.000 1.131 925 R CA 1.364 57.209 56.100 -0.425 0.000 0.960 925 R CB -1.006 29.098 30.300 -0.326 0.000 0.856 925 R HN 0.420 nan 8.270 nan 0.000 0.436 926 L N -0.174 120.769 121.223 -0.467 0.000 2.083 926 L HA -0.144 3.695 4.340 -0.835 0.000 0.209 926 L C 2.280 179.027 176.870 -0.206 0.000 1.083 926 L CA 1.091 55.646 54.840 -0.475 0.000 0.752 926 L CB -0.423 41.050 42.059 -0.976 0.000 0.899 926 L HN 0.192 nan 8.230 nan 0.000 0.433 927 L N -0.800 120.386 121.223 -0.062 0.000 2.109 927 L HA -0.205 3.633 4.340 -0.835 0.000 0.207 927 L C 2.505 179.387 176.870 0.020 0.000 1.086 927 L CA 0.571 55.464 54.840 0.089 0.000 0.760 927 L CB -0.344 41.778 42.059 0.105 0.000 0.910 927 L HN 0.227 nan 8.230 nan 0.000 0.437 928 L N -1.073 120.097 121.223 -0.088 0.000 2.017 928 L HA -0.246 3.592 4.340 -0.835 0.000 0.208 928 L C 2.488 179.381 176.870 0.039 0.000 1.073 928 L CA 1.928 56.727 54.840 -0.068 0.000 0.745 928 L CB -0.653 41.320 42.059 -0.143 0.000 0.894 928 L HN 0.100 nan 8.230 nan 0.000 0.432 929 Y N -0.074 120.238 120.300 0.020 0.000 2.128 929 Y HA -0.183 3.866 4.550 -0.834 0.000 0.284 929 Y C 2.859 178.788 175.900 0.049 0.000 1.154 929 Y CA 1.062 59.176 58.100 0.023 0.000 1.149 929 Y CB -1.538 36.923 38.460 0.002 0.000 0.976 929 Y HN 0.229 nan 8.280 nan 0.000 0.505 930 S N -0.607 115.234 115.700 0.235 0.000 2.365 930 S HA -0.258 3.711 4.470 -0.835 0.000 0.225 930 S C 2.354 177.109 174.600 0.259 0.000 1.039 930 S CA 1.563 59.932 58.200 0.281 0.000 1.033 930 S CB -0.710 62.655 63.200 0.275 0.000 0.887 930 S HN 0.522 nan 8.310 nan 0.000 0.447 931 S N 1.033 116.804 115.700 0.118 0.000 2.368 931 S HA -0.164 3.805 4.470 -0.835 0.000 0.225 931 S C 1.993 176.484 174.600 -0.181 0.000 1.030 931 S CA 1.270 59.470 58.200 -0.000 0.000 0.999 931 S CB -0.342 62.844 63.200 -0.023 0.000 0.844 931 S HN 0.548 nan 8.310 nan 0.000 0.459 932 Q N 0.162 119.823 119.800 -0.232 0.000 2.050 932 Q HA -0.043 3.796 4.340 -0.835 0.000 0.202 932 Q C 2.235 177.988 176.000 -0.410 0.000 0.980 932 Q CA 1.817 57.249 55.803 -0.618 0.000 0.840 932 Q CB -0.317 28.285 28.738 -0.227 0.000 0.898 932 Q HN 0.594 nan 8.270 nan 0.000 0.424 933 I N 0.103 120.636 120.570 -0.062 0.000 2.179 933 I HA -0.336 3.333 4.170 -0.835 0.000 0.242 933 I C 2.701 178.746 176.117 -0.121 0.000 1.088 933 I CA 0.725 62.043 61.300 0.030 0.000 1.357 933 I CB -0.404 37.743 38.000 0.246 0.000 1.051 933 I HN 0.386 nan 8.210 nan 0.000 0.409 934 C N 1.505 120.713 119.300 -0.153 0.000 2.413 934 C HA -0.183 3.776 4.460 -0.835 0.000 0.277 934 C C 2.834 177.636 174.990 -0.312 0.000 1.265 934 C CA 1.258 60.042 59.018 -0.391 0.000 1.752 934 C CB -0.889 26.709 27.740 -0.236 0.000 1.998 934 C HN 0.384 nan 8.230 nan 0.000 0.489 935 K N 0.019 120.260 120.400 -0.266 0.000 2.057 935 K HA -0.003 3.816 4.320 -0.835 0.000 0.206 935 K C 2.267 178.860 176.600 -0.012 0.000 1.050 935 K CA 1.461 57.646 56.287 -0.170 0.000 0.935 935 K CB -0.596 31.713 32.500 -0.319 0.000 0.715 935 K HN 0.622 nan 8.250 nan 0.000 0.439 936 G N 1.493 110.292 108.800 -0.001 0.000 2.476 936 G HA2 -0.265 3.194 3.960 -0.835 0.000 0.218 936 G HA3 -0.265 3.194 3.960 -0.835 0.000 0.218 936 G C 1.452 176.373 174.900 0.035 0.000 1.164 936 G CA 0.863 46.067 45.100 0.174 0.000 0.768 936 G HN 0.078 nan 8.290 nan 0.000 0.560 937 M N 0.383 119.816 119.600 -0.278 0.000 2.175 937 M HA 0.040 4.019 4.480 -0.835 0.000 0.264 937 M C 2.220 178.232 176.300 -0.482 0.000 1.063 937 M CA 0.994 55.931 55.300 -0.606 0.000 1.119 937 M CB -1.004 30.676 32.600 -1.534 0.000 1.377 937 M HN 0.482 nan 8.290 nan 0.000 0.415 938 E N -0.329 119.691 120.200 -0.300 0.000 2.051 938 E HA -0.258 3.590 4.350 -0.835 0.000 0.192 938 E C 2.078 178.727 176.600 0.082 0.000 0.991 938 E CA 1.370 57.765 56.400 -0.009 0.000 0.799 938 E CB -0.243 29.491 29.700 0.057 0.000 0.748 938 E HN 0.431 nan 8.360 nan 0.000 0.449 939 Y N 1.318 121.618 120.300 0.000 0.000 2.128 939 Y HA -0.239 3.805 4.550 -0.843 0.000 0.284 939 Y C 2.021 177.945 175.900 0.040 0.000 1.154 939 Y CA 1.652 59.776 58.100 0.042 0.000 1.149 939 Y CB -0.485 38.020 38.460 0.076 0.000 0.976 939 Y HN 0.074 nan 8.280 nan 0.000 0.505 940 L N -0.548 120.609 121.223 -0.110 0.000 2.012 940 L HA -0.241 3.598 4.340 -0.835 0.000 0.210 940 L C 2.600 179.417 176.870 -0.089 0.000 1.073 940 L CA 1.753 56.509 54.840 -0.141 0.000 0.748 940 L CB -1.281 40.808 42.059 0.051 0.000 0.891 940 L HN 0.482 nan 8.230 nan 0.000 0.431 941 G N -0.912 107.884 108.800 -0.005 0.000 2.432 941 G HA2 -0.292 3.167 3.960 -0.835 0.000 0.219 941 G HA3 -0.292 3.167 3.960 -0.835 0.000 0.219 941 G C 1.740 176.656 174.900 0.027 0.000 1.135 941 G CA 0.950 46.090 45.100 0.068 0.000 0.767 941 G HN 0.531 nan 8.290 nan 0.000 0.550 942 S N 0.543 116.235 115.700 -0.014 0.000 2.447 942 S HA -0.024 3.944 4.470 -0.835 0.000 0.233 942 S C 1.960 176.515 174.600 -0.074 0.000 1.006 942 S CA 0.657 58.847 58.200 -0.017 0.000 0.957 942 S CB -0.104 63.113 63.200 0.028 0.000 0.773 942 S HN 0.226 nan 8.310 nan 0.000 0.507 943 R N 1.147 121.545 120.500 -0.169 0.000 2.335 943 R HA 0.304 4.143 4.340 -0.835 0.000 0.223 943 R C 0.313 176.565 176.300 -0.081 0.000 0.940 943 R CA -0.032 55.969 56.100 -0.166 0.000 1.086 943 R CB -1.009 29.110 30.300 -0.302 0.000 1.073 943 R HN 0.542 nan 8.270 nan 0.000 0.504 944 R N -0.884 119.599 120.500 -0.029 0.000 3.641 944 R HA -0.178 3.660 4.340 -0.835 0.000 0.286 944 R C -0.342 175.977 176.300 0.032 0.000 1.153 944 R CA 0.922 57.033 56.100 0.018 0.000 0.775 944 R CB -2.700 27.607 30.300 0.012 0.000 1.215 944 R HN 0.254 nan 8.270 nan 0.000 0.474 945 C N 0.924 120.240 119.300 0.028 0.000 2.273 945 C HA 0.537 4.496 4.460 -0.835 0.000 0.328 945 C C 0.737 175.820 174.990 0.155 0.000 1.275 945 C CA -0.564 58.492 59.018 0.063 0.000 1.704 945 C CB 0.865 28.617 27.740 0.021 0.000 2.326 945 C HN 0.252 nan 8.230 nan 0.000 0.517 946 V N 7.608 127.647 119.914 0.209 0.000 2.407 946 V HA 0.221 3.840 4.120 -0.835 0.000 0.278 946 V C 1.215 177.487 176.094 0.298 0.000 1.037 946 V CA -0.091 62.395 62.300 0.309 0.000 0.900 946 V CB 1.033 33.120 31.823 0.441 0.000 0.983 946 V HN 1.003 nan 8.190 nan 0.000 0.459 947 H N 5.309 124.521 119.070 0.236 0.000 2.343 947 H HA 0.024 4.077 4.556 -0.838 0.000 0.303 947 H C 1.951 177.374 175.328 0.159 0.000 1.068 947 H CA 1.594 57.754 56.048 0.186 0.000 1.359 947 H CB 0.354 30.202 29.762 0.143 0.000 1.402 947 H HN 0.716 nan 8.280 nan 0.000 0.515 948 R N 0.055 120.761 120.500 0.344 0.000 3.884 948 R HA -0.194 3.645 4.340 -0.835 0.000 0.464 948 R C -0.583 175.874 176.300 0.261 0.000 0.963 948 R CA 1.530 57.783 56.100 0.256 0.000 1.408 948 R CB -1.349 28.927 30.300 -0.040 0.000 2.054 948 R HN 0.447 nan 8.270 nan 0.000 0.522 949 D N -0.046 120.575 120.400 0.368 0.000 2.785 949 D HA 0.144 4.282 4.640 -0.835 0.000 0.324 949 D C -0.874 175.583 176.300 0.262 0.000 1.523 949 D CA -0.366 53.764 54.000 0.217 0.000 0.789 949 D CB 0.330 41.150 40.800 0.033 0.000 1.171 949 D HN 0.137 nan 8.370 nan 0.000 0.447 950 L N 1.737 123.140 121.223 0.300 0.000 2.500 950 L HA 0.580 4.419 4.340 -0.835 0.000 0.272 950 L C -0.457 176.470 176.870 0.095 0.000 1.149 950 L CA 0.337 55.215 54.840 0.063 0.000 0.897 950 L CB 0.139 42.278 42.059 0.132 0.000 1.178 950 L HN 0.164 nan 8.230 nan 0.000 0.473 951 A N 3.962 126.767 122.820 -0.025 0.000 2.605 951 A HA 0.683 4.502 4.320 -0.835 0.000 0.294 951 A C 0.458 178.040 177.584 -0.003 0.000 1.062 951 A CA -0.162 51.821 52.037 -0.090 0.000 0.682 951 A CB 0.479 19.080 19.000 -0.665 0.000 1.278 951 A HN 0.974 nan 8.150 nan 0.000 0.410 952 A N 0.902 123.788 122.820 0.110 0.000 1.978 952 A HA -0.139 3.679 4.320 -0.835 0.000 0.220 952 A C 1.936 179.527 177.584 0.012 0.000 1.170 952 A CA 1.940 54.025 52.037 0.080 0.000 0.636 952 A CB -0.614 18.470 19.000 0.140 0.000 0.810 952 A HN 1.107 nan 8.150 nan 0.000 0.448 953 R N -0.658 119.824 120.500 -0.029 0.000 2.200 953 R HA -0.061 3.778 4.340 -0.835 0.000 0.234 953 R C 0.345 176.610 176.300 -0.059 0.000 1.127 953 R CA 1.585 57.655 56.100 -0.050 0.000 0.989 953 R CB -0.462 29.780 30.300 -0.096 0.000 0.869 953 R HN 0.368 nan 8.270 nan 0.000 0.459 954 N N 0.491 119.147 118.700 -0.075 0.000 2.235 954 N HA 0.155 4.394 4.740 -0.835 0.000 0.209 954 N C -0.581 174.878 175.510 -0.085 0.000 1.122 954 N CA 0.080 53.084 53.050 -0.077 0.000 0.845 954 N CB 0.633 39.074 38.487 -0.077 0.000 1.004 954 N HN 0.127 nan 8.380 nan 0.000 0.499 955 I N 1.365 121.896 120.570 -0.066 0.000 2.460 955 I HA 0.329 3.997 4.170 -0.835 0.000 0.298 955 I C 0.024 176.089 176.117 -0.087 0.000 0.989 955 I CA -1.017 60.240 61.300 -0.071 0.000 1.173 955 I CB 1.530 39.494 38.000 -0.060 0.000 1.338 955 I HN -0.157 nan 8.210 nan 0.000 0.456 956 L N 6.680 127.838 121.223 -0.107 0.000 2.346 956 L HA 0.572 4.411 4.340 -0.835 0.000 0.274 956 L C -0.688 176.037 176.870 -0.242 0.000 1.007 956 L CA -0.556 54.200 54.840 -0.139 0.000 0.818 956 L CB 2.006 44.006 42.059 -0.098 0.000 1.284 956 L HN 0.270 nan 8.230 nan 0.000 0.424 957 V N 4.954 124.674 119.914 -0.324 0.000 2.333 957 V HA 0.262 3.881 4.120 -0.835 0.000 0.274 957 V C 1.012 176.873 176.094 -0.387 0.000 1.028 957 V CA -0.245 61.756 62.300 -0.498 0.000 0.851 957 V CB 0.805 32.084 31.823 -0.906 0.000 1.000 957 V HN 0.977 nan 8.190 nan 0.000 0.456 958 E N 3.899 123.882 120.200 -0.362 0.000 2.076 958 E HA -0.024 3.824 4.350 -0.835 0.000 0.190 958 E C 0.889 177.372 176.600 -0.194 0.000 0.979 958 E CA 1.063 57.280 56.400 -0.305 0.000 0.807 958 E CB 0.419 29.843 29.700 -0.461 0.000 0.761 958 E HN 0.835 nan 8.360 nan 0.000 0.454 959 S N -1.851 113.756 115.700 -0.155 0.000 2.643 959 S HA 0.154 4.123 4.470 -0.835 0.000 0.270 959 S C 0.368 174.943 174.600 -0.041 0.000 1.166 959 S CA -0.637 57.527 58.200 -0.060 0.000 0.815 959 S CB 1.018 64.242 63.200 0.039 0.000 1.139 959 S HN 0.125 nan 8.310 nan 0.000 0.472 960 E N 0.043 120.296 120.200 0.088 0.000 2.273 960 E HA -0.071 3.778 4.350 -0.835 0.000 0.198 960 E C 1.248 178.036 176.600 0.313 0.000 1.002 960 E CA 1.330 57.880 56.400 0.250 0.000 0.828 960 E CB -0.222 29.617 29.700 0.232 0.000 0.747 960 E HN 0.706 nan 8.360 nan 0.000 0.491 961 A N -0.528 122.436 122.820 0.239 0.000 2.594 961 A HA 0.153 3.972 4.320 -0.835 0.000 0.287 961 A C -0.422 177.366 177.584 0.340 0.000 1.227 961 A CA -0.280 51.915 52.037 0.263 0.000 0.952 961 A CB 0.150 19.231 19.000 0.135 0.000 1.161 961 A HN 0.320 nan 8.150 nan 0.000 0.524 962 H N -0.451 118.726 119.070 0.178 0.000 3.179 962 H HA 0.481 4.536 4.556 -0.835 0.000 0.331 962 H C -1.619 173.709 175.328 0.001 0.000 1.013 962 H CA -0.583 55.544 56.048 0.131 0.000 1.430 962 H CB 1.938 31.747 29.762 0.079 0.000 1.895 962 H HN 0.282 nan 8.280 nan 0.000 0.468 963 V N 1.933 121.968 119.914 0.202 0.000 2.960 963 V HA 0.703 4.321 4.120 -0.835 0.000 0.315 963 V C -0.937 175.205 176.094 0.081 0.000 1.087 963 V CA -0.840 61.422 62.300 -0.063 0.000 0.982 963 V CB 2.238 33.944 31.823 -0.197 0.000 1.039 963 V HN 0.691 nan 8.190 nan 0.000 0.437 964 K N 2.543 122.930 120.400 -0.022 0.000 2.498 964 K HA 0.606 4.425 4.320 -0.835 0.000 0.254 964 K C -1.310 175.317 176.600 0.045 0.000 0.933 964 K CA -0.762 55.564 56.287 0.065 0.000 0.806 964 K CB 2.827 35.315 32.500 -0.020 0.000 1.301 964 K HN 0.704 nan 8.250 nan 0.000 0.432 965 I N 1.963 122.594 120.570 0.101 0.000 2.533 965 I HA 0.033 3.702 4.170 -0.835 0.000 0.284 965 I C 0.818 176.975 176.117 0.067 0.000 1.109 965 I CA 0.373 61.685 61.300 0.020 0.000 1.412 965 I CB 0.957 38.966 38.000 0.015 0.000 1.396 965 I HN 0.803 nan 8.210 nan 0.000 0.543 966 A N 4.476 127.266 122.820 -0.050 0.000 2.585 966 A HA 0.298 4.117 4.320 -0.835 0.000 0.266 966 A C -0.111 177.486 177.584 0.021 0.000 1.178 966 A CA -0.083 51.984 52.037 0.050 0.000 0.966 966 A CB 0.126 19.137 19.000 0.019 0.000 1.170 966 A HN 0.729 nan 8.150 nan 0.000 0.558 967 D N -2.148 118.109 120.400 -0.238 0.000 2.753 967 D HA 0.624 4.763 4.640 -0.835 0.000 0.224 967 D C -1.008 174.950 176.300 -0.569 0.000 1.213 967 D CA -0.265 53.639 54.000 -0.159 0.000 0.833 967 D CB 1.103 41.864 40.800 -0.066 0.000 1.607 967 D HN -0.019 nan 8.370 nan 0.000 0.463 968 F N 1.417 121.388 119.950 0.035 0.000 2.777 968 F HA 0.322 4.354 4.527 -0.826 0.000 0.361 968 F C 1.656 177.395 175.800 -0.102 0.000 1.254 968 F CA -0.662 57.281 58.000 -0.094 0.000 1.181 968 F CB 1.240 40.222 39.000 -0.030 0.000 1.082 968 F HN 0.522 nan 8.300 nan 0.000 0.510 969 G N 0.366 109.173 108.800 0.011 0.000 2.448 969 G HA2 -0.145 3.314 3.960 -0.835 0.000 0.219 969 G HA3 -0.145 3.314 3.960 -0.835 0.000 0.219 969 G C 1.263 176.158 174.900 -0.009 0.000 1.127 969 G CA 0.832 45.953 45.100 0.036 0.000 0.766 969 G HN 0.403 nan 8.290 nan 0.000 0.552 970 L N 0.209 121.375 121.223 -0.094 0.000 2.808 970 L HA 0.416 4.255 4.340 -0.835 0.000 0.246 970 L C 1.330 178.121 176.870 -0.133 0.000 1.153 970 L CA -0.519 54.259 54.840 -0.104 0.000 0.956 970 L CB 0.380 42.376 42.059 -0.105 0.000 1.270 970 L HN 0.176 nan 8.230 nan 0.000 0.528 971 A N 1.071 123.814 122.820 -0.128 0.000 2.445 971 A HA 0.429 4.248 4.320 -0.835 0.000 0.242 971 A C 0.016 177.547 177.584 -0.088 0.000 1.075 971 A CA 0.291 52.286 52.037 -0.071 0.000 0.777 971 A CB 0.353 19.387 19.000 0.057 0.000 1.013 971 A HN 0.081 nan 8.150 nan 0.000 0.493 972 K N 1.159 121.507 120.400 -0.086 0.000 2.426 972 K HA 0.491 4.309 4.320 -0.835 0.000 0.251 972 K C -1.685 174.868 176.600 -0.078 0.000 0.941 972 K CA -0.850 55.318 56.287 -0.199 0.000 0.808 972 K CB 1.926 34.062 32.500 -0.606 0.000 1.265 972 K HN 0.442 nan 8.250 nan 0.000 0.432 973 L N 2.494 123.661 121.223 -0.094 0.000 2.292 973 L HA 0.403 4.242 4.340 -0.835 0.000 0.284 973 L C -0.135 176.722 176.870 -0.022 0.000 1.065 973 L CA -0.331 54.483 54.840 -0.044 0.000 0.806 973 L CB 0.571 42.593 42.059 -0.061 0.000 1.175 973 L HN 0.412 nan 8.230 nan 0.000 0.431 974 L N 6.492 127.734 121.223 0.032 0.000 2.319 974 L HA 0.333 4.172 4.340 -0.835 0.000 0.280 974 L C -1.758 175.118 176.870 0.011 0.000 1.099 974 L CA -1.782 53.088 54.840 0.050 0.000 0.828 974 L CB 0.622 42.738 42.059 0.095 0.000 1.150 974 L HN 0.448 nan 8.230 nan 0.000 0.442 975 P HA 0.014 nan 4.420 nan 0.000 0.271 975 P C 0.920 178.216 177.300 -0.007 0.000 1.233 975 P CA -0.276 62.814 63.100 -0.017 0.000 0.789 975 P CB 0.790 32.472 31.700 -0.030 0.000 0.951 976 L N 0.599 121.818 121.223 -0.006 0.000 2.187 976 L HA -0.166 3.673 4.340 -0.835 0.000 0.213 976 L C 1.438 178.312 176.870 0.006 0.000 1.100 976 L CA 1.754 56.596 54.840 0.002 0.000 0.765 976 L CB -0.684 41.375 42.059 0.000 0.000 0.904 976 L HN 0.492 nan 8.230 nan 0.000 0.437 977 D N -1.453 118.946 120.400 -0.003 0.000 2.402 977 D HA 0.042 4.181 4.640 -0.835 0.000 0.216 977 D C 0.410 176.706 176.300 -0.007 0.000 1.128 977 D CA -0.058 53.942 54.000 0.000 0.000 0.833 977 D CB 0.319 41.117 40.800 -0.004 0.000 0.971 977 D HN 0.066 nan 8.370 nan 0.000 0.503 978 K N 0.235 120.621 120.400 -0.022 0.000 2.553 978 K HA 0.209 4.028 4.320 -0.835 0.000 0.250 978 K C -1.128 175.461 176.600 -0.019 0.000 0.953 978 K CA -0.486 55.757 56.287 -0.072 0.000 0.800 978 K CB 1.631 34.016 32.500 -0.193 0.000 1.243 978 K HN -0.361 nan 8.250 nan 0.000 0.435 979 D N 2.888 123.338 120.400 0.083 0.000 2.388 979 D HA 0.108 4.247 4.640 -0.835 0.000 0.221 979 D C -0.715 175.753 176.300 0.280 0.000 1.133 979 D CA 0.486 54.586 54.000 0.167 0.000 0.831 979 D CB 0.053 40.956 40.800 0.173 0.000 0.962 979 D HN 0.412 nan 8.370 nan 0.000 0.502 980 Y N -1.148 119.207 120.300 0.091 0.000 2.689 980 Y HA 0.595 4.644 4.550 -0.835 0.000 0.333 980 Y C -1.446 174.556 175.900 0.170 0.000 1.190 980 Y CA -2.076 56.076 58.100 0.086 0.000 1.063 980 Y CB 0.632 39.097 38.460 0.009 0.000 1.294 980 Y HN -0.103 nan 8.280 nan 0.000 0.466 981 Y N -0.784 119.631 120.300 0.191 0.000 2.457 981 Y HA 0.811 4.861 4.550 -0.834 0.000 0.343 981 Y C -2.147 173.913 175.900 0.266 0.000 0.994 981 Y CA -1.697 56.461 58.100 0.097 0.000 1.031 981 Y CB 1.560 40.057 38.460 0.061 0.000 1.246 981 Y HN 0.568 nan 8.280 nan 0.000 0.449 982 V N 5.239 125.343 119.914 0.317 0.000 2.435 982 V HA 0.555 4.173 4.120 -0.835 0.000 0.290 982 V C 0.070 176.347 176.094 0.305 0.000 1.030 982 V CA -0.743 61.713 62.300 0.260 0.000 0.881 982 V CB 1.282 33.225 31.823 0.199 0.000 0.983 982 V HN 0.890 nan 8.190 nan 0.000 0.445 983 V N 3.582 123.682 119.914 0.309 0.000 2.716 983 V HA 0.746 4.365 4.120 -0.835 0.000 0.304 983 V C 1.193 177.375 176.094 0.146 0.000 1.053 983 V CA 0.368 62.818 62.300 0.250 0.000 0.984 983 V CB 1.421 33.410 31.823 0.278 0.000 1.021 983 V HN 0.929 nan 8.190 nan 0.000 0.467 984 R N 2.080 122.642 120.500 0.103 0.000 2.093 984 R HA 0.143 3.982 4.340 -0.835 0.000 0.224 984 R C 1.217 177.550 176.300 0.054 0.000 1.101 984 R CA 1.385 57.524 56.100 0.067 0.000 0.979 984 R CB -1.002 29.328 30.300 0.050 0.000 0.877 984 R HN 1.169 nan 8.270 nan 0.000 0.441 985 E N -0.101 120.136 120.200 0.062 0.000 2.232 985 E HA 0.545 4.394 4.350 -0.835 0.000 0.264 985 E C -2.931 173.699 176.600 0.051 0.000 0.973 985 E CA -2.627 53.803 56.400 0.049 0.000 0.849 985 E CB 1.070 30.801 29.700 0.053 0.000 1.198 985 E HN 0.326 nan 8.360 nan 0.000 0.407 986 P HA 0.308 nan 4.420 nan 0.000 0.269 986 P C 0.137 177.472 177.300 0.059 0.000 1.209 986 P CA 0.385 63.492 63.100 0.012 0.000 0.776 986 P CB 0.648 32.340 31.700 -0.014 0.000 0.876 987 G N 1.202 110.049 108.800 0.078 0.000 2.547 987 G HA2 0.210 3.669 3.960 -0.835 0.000 0.291 987 G HA3 0.210 3.669 3.960 -0.835 0.000 0.291 987 G C -0.013 175.011 174.900 0.208 0.000 1.211 987 G CA -0.209 44.994 45.100 0.171 0.000 0.950 987 G HN 0.364 nan 8.290 nan 0.000 0.504 988 Q N -0.591 119.323 119.800 0.189 0.000 2.155 988 Q HA 0.231 4.070 4.340 -0.835 0.000 0.220 988 Q C 0.360 176.412 176.000 0.088 0.000 0.819 988 Q CA -0.068 55.804 55.803 0.114 0.000 1.032 988 Q CB 0.721 29.490 28.738 0.052 0.000 1.151 988 Q HN 0.417 nan 8.270 nan 0.000 0.487 989 S N 1.707 117.493 115.700 0.144 0.000 2.646 989 S HA 0.490 4.459 4.470 -0.835 0.000 0.276 989 S C -2.411 172.153 174.600 -0.060 0.000 1.222 989 S CA -1.009 57.187 58.200 -0.008 0.000 1.014 989 S CB 0.941 64.089 63.200 -0.088 0.000 0.991 989 S HN 0.073 nan 8.310 nan 0.000 0.533 990 P HA 0.080 nan 4.420 nan 0.000 0.262 990 P C 0.802 178.037 177.300 -0.109 0.000 1.182 990 P CA -0.013 63.111 63.100 0.040 0.000 0.761 990 P CB 0.029 31.905 31.700 0.294 0.000 0.795 991 I N -1.494 118.866 120.570 -0.350 0.000 3.176 991 I HA -0.087 3.582 4.170 -0.835 0.000 0.275 991 I C 0.843 176.780 176.117 -0.299 0.000 1.298 991 I CA 1.045 62.161 61.300 -0.306 0.000 1.445 991 I CB -0.753 37.066 38.000 -0.303 0.000 1.075 991 I HN 0.113 nan 8.210 nan 0.000 0.482 992 F N -0.155 119.891 119.950 0.160 0.000 2.780 992 F HA 0.120 4.146 4.527 -0.836 0.000 0.299 992 F C 1.841 177.630 175.800 -0.019 0.000 1.146 992 F CA 0.264 58.271 58.000 0.011 0.000 1.428 992 F CB -0.214 38.757 39.000 -0.049 0.000 1.115 992 F HN 0.180 nan 8.300 nan 0.000 0.583 993 W N -1.437 119.951 121.300 0.148 0.000 3.177 993 W HA 0.155 4.316 4.660 -0.832 0.000 0.309 993 W C -0.067 176.638 176.519 0.311 0.000 1.224 993 W CA -0.305 57.187 57.345 0.245 0.000 1.718 993 W CB -0.307 29.247 29.460 0.156 0.000 1.078 993 W HN -0.046 nan 8.180 nan 0.000 0.618 994 Y N 1.306 121.813 120.300 0.346 0.000 2.377 994 Y HA 0.299 4.347 4.550 -0.836 0.000 0.330 994 Y C 1.046 176.722 175.900 -0.373 0.000 1.108 994 Y CA -0.816 57.325 58.100 0.068 0.000 1.308 994 Y CB 0.584 39.014 38.460 -0.048 0.000 1.216 994 Y HN -0.259 nan 8.280 nan 0.000 0.518 995 A N 5.899 128.430 122.820 -0.483 0.000 2.466 995 A HA 0.126 3.945 4.320 -0.835 0.000 0.238 995 A C -1.615 175.431 177.584 -0.896 0.000 1.074 995 A CA -1.259 50.002 52.037 -1.294 0.000 0.774 995 A CB 0.003 18.611 19.000 -0.653 0.000 1.015 995 A HN 0.605 nan 8.150 nan 0.000 0.498 996 P HA -0.219 nan 4.420 nan 0.000 0.216 996 P C 1.304 178.343 177.300 -0.436 0.000 1.153 996 P CA 1.744 64.500 63.100 -0.574 0.000 0.858 996 P CB 0.070 31.489 31.700 -0.468 0.000 0.789 997 E N -0.456 119.485 120.200 -0.430 0.000 2.274 997 E HA -0.072 3.777 4.350 -0.835 0.000 0.194 997 E C 1.459 177.783 176.600 -0.461 0.000 0.996 997 E CA 1.219 57.397 56.400 -0.370 0.000 0.840 997 E CB -0.942 28.569 29.700 -0.315 0.000 0.772 997 E HN 0.181 nan 8.360 nan 0.000 0.491 998 S N 1.195 116.534 115.700 -0.602 0.000 2.377 998 S HA 0.072 4.041 4.470 -0.835 0.000 0.223 998 S C 2.153 176.366 174.600 -0.646 0.000 1.030 998 S CA 0.551 58.241 58.200 -0.849 0.000 0.970 998 S CB -0.204 62.292 63.200 -1.173 0.000 0.830 998 S HN 0.171 nan 8.310 nan 0.000 0.473 999 L N 1.885 122.802 121.223 -0.510 0.000 2.017 999 L HA -0.123 3.715 4.340 -0.835 0.000 0.208 999 L C 2.825 179.522 176.870 -0.289 0.000 1.073 999 L CA 1.547 56.159 54.840 -0.380 0.000 0.745 999 L CB -0.774 41.113 42.059 -0.288 0.000 0.894 999 L HN 0.433 nan 8.230 nan 0.000 0.432 1000 S N -1.767 113.769 115.700 -0.273 0.000 2.377 1000 S HA -0.098 3.870 4.470 -0.835 0.000 0.223 1000 S C 1.184 175.673 174.600 -0.186 0.000 1.030 1000 S CA 1.013 59.090 58.200 -0.204 0.000 0.970 1000 S CB -0.044 63.043 63.200 -0.188 0.000 0.830 1000 S HN 0.409 nan 8.310 nan 0.000 0.473 1001 D N 0.914 121.181 120.400 -0.222 0.000 2.556 1001 D HA 0.216 4.354 4.640 -0.835 0.000 0.237 1001 D C -0.600 175.595 176.300 -0.176 0.000 1.296 1001 D CA -0.138 53.757 54.000 -0.174 0.000 0.807 1001 D CB 0.202 40.905 40.800 -0.161 0.000 1.084 1001 D HN 0.221 nan 8.370 nan 0.000 0.510 1002 N N 1.110 119.658 118.700 -0.252 0.000 2.708 1002 N HA -0.190 4.049 4.740 -0.835 0.000 0.249 1002 N C -0.119 175.271 175.510 -0.200 0.000 1.097 1002 N CA 0.691 53.621 53.050 -0.199 0.000 0.710 1002 N CB -1.561 36.923 38.487 -0.005 0.000 1.032 1002 N HN 0.476 nan 8.380 nan 0.000 0.551 1003 I N 0.369 120.697 120.570 -0.403 0.000 2.365 1003 I HA 0.346 4.015 4.170 -0.835 0.000 0.291 1003 I C 0.192 175.924 176.117 -0.642 0.000 1.004 1003 I CA -0.282 60.818 61.300 -0.333 0.000 1.311 1003 I CB 0.450 38.273 38.000 -0.295 0.000 1.401 1003 I HN -0.154 nan 8.210 nan 0.000 0.491 1004 F N 3.832 123.561 119.950 -0.369 0.000 2.565 1004 F HA 0.609 4.637 4.527 -0.833 0.000 0.313 1004 F C 0.207 175.861 175.800 -0.243 0.000 1.091 1004 F CA -0.375 57.400 58.000 -0.376 0.000 0.915 1004 F CB 2.218 40.833 39.000 -0.642 0.000 1.208 1004 F HN 0.492 nan 8.300 nan 0.000 0.453 1005 S N 1.171 116.958 115.700 0.146 0.000 2.672 1005 S HA 0.497 4.466 4.470 -0.835 0.000 0.271 1005 S C 0.220 174.970 174.600 0.250 0.000 1.171 1005 S CA -1.124 57.193 58.200 0.195 0.000 0.817 1005 S CB 1.835 65.123 63.200 0.147 0.000 1.150 1005 S HN 0.629 nan 8.310 nan 0.000 0.478 1006 R N 0.060 120.707 120.500 0.245 0.000 2.193 1006 R HA -0.013 3.826 4.340 -0.835 0.000 0.229 1006 R C 1.644 178.088 176.300 0.240 0.000 1.110 1006 R CA 1.301 57.573 56.100 0.286 0.000 0.988 1006 R CB -0.258 30.197 30.300 0.258 0.000 0.871 1006 R HN 0.505 nan 8.270 nan 0.000 0.458 1007 Q N -0.297 119.598 119.800 0.158 0.000 2.269 1007 Q HA -0.025 3.813 4.340 -0.835 0.000 0.201 1007 Q C 2.098 178.202 176.000 0.173 0.000 0.946 1007 Q CA 1.530 57.396 55.803 0.105 0.000 0.877 1007 Q CB 0.181 28.958 28.738 0.064 0.000 0.963 1007 Q HN 0.359 nan 8.270 nan 0.000 0.472 1008 S N 0.397 116.212 115.700 0.192 0.000 2.406 1008 S HA -0.101 3.868 4.470 -0.835 0.000 0.228 1008 S C 1.322 176.171 174.600 0.414 0.000 1.020 1008 S CA 0.904 59.251 58.200 0.245 0.000 0.965 1008 S CB -0.046 63.218 63.200 0.107 0.000 0.798 1008 S HN 0.114 nan 8.310 nan 0.000 0.488 1009 D N 1.783 122.438 120.400 0.425 0.000 2.144 1009 D HA -0.042 4.097 4.640 -0.835 0.000 0.199 1009 D C 2.055 178.695 176.300 0.567 0.000 0.984 1009 D CA 0.937 55.259 54.000 0.537 0.000 0.834 1009 D CB -0.502 40.647 40.800 0.581 0.000 0.955 1009 D HN 0.336 nan 8.370 nan 0.000 0.465 1010 V N 0.851 120.929 119.914 0.275 0.000 2.343 1010 V HA -0.198 3.420 4.120 -0.835 0.000 0.247 1010 V C 2.181 178.458 176.094 0.304 0.000 1.051 1010 V CA 1.263 63.562 62.300 -0.002 0.000 1.036 1010 V CB -0.497 31.129 31.823 -0.327 0.000 0.654 1010 V HN 0.397 nan 8.190 nan 0.000 0.451 1011 W N 1.224 122.662 121.300 0.231 0.000 2.317 1011 W HA -0.245 3.913 4.660 -0.837 0.000 0.318 1011 W C 2.500 179.304 176.519 0.475 0.000 1.227 1011 W CA 2.331 59.892 57.345 0.361 0.000 1.269 1011 W CB -0.598 29.043 29.460 0.302 0.000 1.155 1011 W HN 0.328 nan 8.180 nan 0.000 0.484 1012 S N 0.604 116.764 115.700 0.766 0.000 2.382 1012 S HA -0.225 3.744 4.470 -0.835 0.000 0.228 1012 S C 1.522 176.469 174.600 0.578 0.000 1.027 1012 S CA 1.536 60.164 58.200 0.713 0.000 0.991 1012 S CB -1.002 62.606 63.200 0.680 0.000 0.823 1012 S HN 0.346 nan 8.310 nan 0.000 0.469 1013 F N 2.688 122.874 119.950 0.393 0.000 2.171 1013 F HA -0.008 4.017 4.527 -0.836 0.000 0.300 1013 F C 2.207 178.110 175.800 0.171 0.000 1.090 1013 F CA 1.128 59.316 58.000 0.315 0.000 1.293 1013 F CB -0.930 38.326 39.000 0.426 0.000 1.013 1013 F HN 0.206 nan 8.300 nan 0.000 0.486 1014 G N 0.097 108.881 108.800 -0.026 0.000 2.440 1014 G HA2 -0.240 3.219 3.960 -0.835 0.000 0.218 1014 G HA3 -0.240 3.219 3.960 -0.835 0.000 0.218 1014 G C 1.711 176.596 174.900 -0.025 0.000 1.154 1014 G CA 1.321 46.159 45.100 -0.436 0.000 0.767 1014 G HN 0.346 nan 8.290 nan 0.000 0.552 1015 V N 0.523 120.653 119.914 0.360 0.000 2.407 1015 V HA -0.155 3.464 4.120 -0.835 0.000 0.248 1015 V C 2.996 179.242 176.094 0.255 0.000 1.055 1015 V CA 1.351 63.831 62.300 0.301 0.000 1.049 1015 V CB -0.388 31.451 31.823 0.026 0.000 0.662 1015 V HN 0.248 nan 8.190 nan 0.000 0.455 1016 V N -0.082 119.964 119.914 0.220 0.000 2.343 1016 V HA -0.253 3.366 4.120 -0.835 0.000 0.247 1016 V C 2.328 178.418 176.094 -0.006 0.000 1.051 1016 V CA 1.897 64.287 62.300 0.151 0.000 1.036 1016 V CB -0.543 31.352 31.823 0.119 0.000 0.654 1016 V HN 0.450 nan 8.190 nan 0.000 0.451 1017 L N -1.336 119.754 121.223 -0.221 0.000 2.046 1017 L HA -0.232 3.607 4.340 -0.835 0.000 0.208 1017 L C 2.465 179.406 176.870 0.118 0.000 1.077 1017 L CA 2.121 56.886 54.840 -0.125 0.000 0.747 1017 L CB -0.738 41.117 42.059 -0.340 0.000 0.896 1017 L HN 0.389 nan 8.230 nan 0.000 0.432 1018 Y N 1.108 121.416 120.300 0.013 0.000 2.128 1018 Y HA -0.303 3.745 4.550 -0.836 0.000 0.284 1018 Y C 2.539 178.486 175.900 0.078 0.000 1.154 1018 Y CA 1.902 60.051 58.100 0.083 0.000 1.149 1018 Y CB -0.074 38.470 38.460 0.141 0.000 0.976 1018 Y HN 0.186 nan 8.280 nan 0.000 0.505 1019 E N 0.104 120.453 120.200 0.247 0.000 2.085 1019 E HA -0.246 3.603 4.350 -0.835 0.000 0.194 1019 E C 2.221 178.824 176.600 0.006 0.000 0.994 1019 E CA 1.583 58.083 56.400 0.165 0.000 0.801 1019 E CB -0.350 29.510 29.700 0.268 0.000 0.743 1019 E HN 0.503 nan 8.360 nan 0.000 0.453 1020 L N -0.291 120.921 121.223 -0.017 0.000 2.017 1020 L HA -0.182 3.657 4.340 -0.835 0.000 0.208 1020 L C 2.130 178.676 176.870 -0.541 0.000 1.073 1020 L CA 1.202 55.913 54.840 -0.215 0.000 0.745 1020 L CB -0.226 41.736 42.059 -0.162 0.000 0.894 1020 L HN 0.099 nan 8.230 nan 0.000 0.432 1021 F N -0.854 118.902 119.950 -0.324 0.000 2.780 1021 F HA -0.066 3.959 4.527 -0.835 0.000 0.299 1021 F C 2.305 177.911 175.800 -0.323 0.000 1.146 1021 F CA 1.004 58.788 58.000 -0.360 0.000 1.428 1021 F CB -0.415 38.438 39.000 -0.245 0.000 1.115 1021 F HN 0.128 nan 8.300 nan 0.000 0.583 1022 T N -4.914 109.507 114.554 -0.220 0.000 3.086 1022 T HA -0.004 3.844 4.350 -0.835 0.000 0.250 1022 T C 0.327 175.071 174.700 0.073 0.000 1.074 1022 T CA -0.094 61.929 62.100 -0.129 0.000 0.988 1022 T CB -0.958 67.736 68.868 -0.290 0.000 0.988 1022 T HN 0.278 nan 8.240 nan 0.000 0.530 1023 Y N -0.118 120.137 120.300 -0.075 0.000 3.396 1023 Y HA -0.290 3.759 4.550 -0.835 0.000 0.214 1023 Y C 1.345 177.242 175.900 -0.004 0.000 1.203 1023 Y CA -0.068 58.010 58.100 -0.037 0.000 1.401 1023 Y CB -2.941 35.492 38.460 -0.046 0.000 1.409 1023 Y HN 0.500 nan 8.280 nan 0.000 0.594 1024 C N 0.312 119.666 119.300 0.091 0.000 4.165 1024 C HA -0.269 3.690 4.460 -0.835 0.000 0.299 1024 C C 0.985 176.035 174.990 0.099 0.000 1.445 1024 C CA 0.436 59.521 59.018 0.112 0.000 2.029 1024 C CB -1.654 26.161 27.740 0.125 0.000 1.288 1024 C HN 0.717 nan 8.230 nan 0.000 0.752 1025 D N 0.447 120.897 120.400 0.084 0.000 2.450 1025 D HA 0.027 4.166 4.640 -0.835 0.000 0.247 1025 D C 1.333 177.664 176.300 0.051 0.000 1.162 1025 D CA 0.247 54.281 54.000 0.056 0.000 0.879 1025 D CB 0.716 41.540 40.800 0.040 0.000 1.163 1025 D HN 0.485 nan 8.370 nan 0.000 0.472 1026 K N 1.803 122.228 120.400 0.041 0.000 2.148 1026 K HA -0.109 3.709 4.320 -0.835 0.000 0.204 1026 K C 1.960 178.572 176.600 0.020 0.000 1.050 1026 K CA 0.916 57.226 56.287 0.039 0.000 0.942 1026 K CB -0.153 32.366 32.500 0.032 0.000 0.724 1026 K HN 0.452 nan 8.250 nan 0.000 0.446 1027 S N 0.953 116.660 115.700 0.011 0.000 2.423 1027 S HA -0.106 3.863 4.470 -0.835 0.000 0.231 1027 S C 2.105 176.703 174.600 -0.004 0.000 1.014 1027 S CA 0.958 59.158 58.200 -0.000 0.000 0.965 1027 S CB -0.684 62.514 63.200 -0.004 0.000 0.785 1027 S HN 0.478 nan 8.310 nan 0.000 0.495 1028 C N 2.159 121.465 119.300 0.010 0.000 2.849 1028 C HA 0.673 4.632 4.460 -0.835 0.000 0.271 1028 C C 0.943 175.993 174.990 0.099 0.000 1.519 1028 C CA -0.946 58.090 59.018 0.029 0.000 1.783 1028 C CB -1.786 25.966 27.740 0.019 0.000 2.869 1028 C HN 0.505 nan 8.230 nan 0.000 0.527 1029 S N 1.311 117.045 115.700 0.056 0.000 2.580 1029 S HA 0.319 4.288 4.470 -0.835 0.000 0.266 1029 S C -1.390 173.156 174.600 -0.089 0.000 1.354 1029 S CA -0.184 58.062 58.200 0.077 0.000 1.008 1029 S CB 0.424 63.656 63.200 0.052 0.000 0.898 1029 S HN 0.261 nan 8.310 nan 0.000 0.555 1030 P HA -0.159 nan 4.420 nan 0.000 0.216 1030 P C 1.886 178.794 177.300 -0.652 0.000 1.150 1030 P CA 1.886 64.643 63.100 -0.572 0.000 0.843 1030 P CB -0.249 30.980 31.700 -0.785 0.000 0.787 1031 S N -0.435 114.823 115.700 -0.737 0.000 2.345 1031 S HA -0.112 3.857 4.470 -0.835 0.000 0.220 1031 S C 2.171 176.398 174.600 -0.622 0.000 1.031 1031 S CA 1.195 58.636 58.200 -1.266 0.000 0.996 1031 S CB -1.590 61.251 63.200 -0.598 0.000 0.882 1031 S HN 0.123 nan 8.310 nan 0.000 0.445 1032 A N 1.919 124.558 122.820 -0.301 0.000 1.883 1032 A HA -0.141 3.678 4.320 -0.835 0.000 0.217 1032 A C 2.235 179.725 177.584 -0.157 0.000 1.186 1032 A CA 2.091 54.032 52.037 -0.159 0.000 0.624 1032 A CB -0.994 17.957 19.000 -0.081 0.000 0.822 1032 A HN 0.597 nan 8.150 nan 0.000 0.444 1033 E N -1.021 119.054 120.200 -0.208 0.000 2.076 1033 E HA -0.057 3.791 4.350 -0.835 0.000 0.190 1033 E C 1.593 178.074 176.600 -0.198 0.000 0.979 1033 E CA 0.950 57.227 56.400 -0.205 0.000 0.807 1033 E CB -0.460 29.092 29.700 -0.247 0.000 0.761 1033 E HN 0.467 nan 8.360 nan 0.000 0.454 1034 F N 0.600 120.387 119.950 -0.273 0.000 2.134 1034 F HA -0.095 3.931 4.527 -0.836 0.000 0.299 1034 F C 2.136 177.895 175.800 -0.069 0.000 1.097 1034 F CA 1.054 58.954 58.000 -0.166 0.000 1.264 1034 F CB -0.599 38.342 39.000 -0.097 0.000 1.001 1034 F HN 0.060 nan 8.300 nan 0.000 0.479 1035 L N -0.721 120.550 121.223 0.080 0.000 2.046 1035 L HA -0.219 3.620 4.340 -0.835 0.000 0.208 1035 L C 2.675 179.581 176.870 0.060 0.000 1.077 1035 L CA 1.355 56.253 54.840 0.096 0.000 0.747 1035 L CB -0.580 41.511 42.059 0.053 0.000 0.896 1035 L HN 0.030 nan 8.230 nan 0.000 0.432 1036 R N 0.204 120.714 120.500 0.016 0.000 2.081 1036 R HA -0.175 3.664 4.340 -0.835 0.000 0.235 1036 R C 2.289 178.603 176.300 0.024 0.000 1.131 1036 R CA 1.603 57.709 56.100 0.009 0.000 0.960 1036 R CB -0.146 30.144 30.300 -0.017 0.000 0.856 1036 R HN 0.307 nan 8.270 nan 0.000 0.436 1037 M N -0.092 119.531 119.600 0.038 0.000 2.229 1037 M HA -0.075 3.904 4.480 -0.835 0.000 0.264 1037 M C 1.188 177.532 176.300 0.073 0.000 1.063 1037 M CA 1.058 56.392 55.300 0.055 0.000 1.114 1037 M CB -0.034 32.613 32.600 0.078 0.000 1.387 1037 M HN 0.139 nan 8.290 nan 0.000 0.420 1045 P HA 0.576 nan 4.420 nan 0.000 0.274 1045 P C 1.047 178.337 177.300 -0.017 0.000 1.231 1045 P CA 0.594 63.687 63.100 -0.012 0.000 0.790 1045 P CB 1.465 33.154 31.700 -0.018 0.000 0.951 1046 A N 2.146 124.960 122.820 -0.010 0.000 1.917 1046 A HA -0.208 3.611 4.320 -0.835 0.000 0.219 1046 A C 1.989 179.542 177.584 -0.053 0.000 1.182 1046 A CA 1.858 53.889 52.037 -0.011 0.000 0.633 1046 A CB -1.536 17.468 19.000 0.007 0.000 0.819 1046 A HN 0.661 nan 8.150 nan 0.000 0.448 1047 L N -0.531 120.650 121.223 -0.070 0.000 2.046 1047 L HA -0.157 3.682 4.340 -0.835 0.000 0.208 1047 L C 2.547 179.357 176.870 -0.100 0.000 1.077 1047 L CA 2.025 56.804 54.840 -0.101 0.000 0.747 1047 L CB -0.223 41.784 42.059 -0.088 0.000 0.896 1047 L HN 0.353 nan 8.230 nan 0.000 0.432 1048 S N -0.296 115.360 115.700 -0.073 0.000 2.368 1048 S HA -0.161 3.808 4.470 -0.835 0.000 0.224 1048 S C 1.932 176.494 174.600 -0.063 0.000 1.029 1048 S CA 1.242 59.401 58.200 -0.069 0.000 0.988 1048 S CB -0.232 62.938 63.200 -0.050 0.000 0.838 1048 S HN 0.379 nan 8.310 nan 0.000 0.462 1049 R N 0.779 121.250 120.500 -0.049 0.000 2.081 1049 R HA 0.004 3.842 4.340 -0.835 0.000 0.235 1049 R C 2.250 178.515 176.300 -0.058 0.000 1.131 1049 R CA 0.923 57.002 56.100 -0.036 0.000 0.960 1049 R CB -0.640 29.654 30.300 -0.010 0.000 0.856 1049 R HN 0.275 nan 8.270 nan 0.000 0.436 1050 L N 0.490 121.655 121.223 -0.096 0.000 2.017 1050 L HA -0.106 3.733 4.340 -0.835 0.000 0.208 1050 L C 1.876 178.635 176.870 -0.184 0.000 1.073 1050 L CA 1.645 56.377 54.840 -0.180 0.000 0.745 1050 L CB -0.624 41.277 42.059 -0.262 0.000 0.894 1050 L HN 0.236 nan 8.230 nan 0.000 0.432 1051 L N -0.698 120.429 121.223 -0.159 0.000 2.012 1051 L HA -0.277 3.562 4.340 -0.835 0.000 0.210 1051 L C 2.582 179.389 176.870 -0.105 0.000 1.073 1051 L CA 1.829 56.578 54.840 -0.150 0.000 0.748 1051 L CB -0.303 41.670 42.059 -0.142 0.000 0.891 1051 L HN 0.436 nan 8.230 nan 0.000 0.431 1052 E N -0.187 119.966 120.200 -0.078 0.000 2.033 1052 E HA -0.330 3.519 4.350 -0.835 0.000 0.199 1052 E C 2.164 178.745 176.600 -0.032 0.000 1.011 1052 E CA 1.825 58.196 56.400 -0.048 0.000 0.815 1052 E CB -0.335 29.344 29.700 -0.035 0.000 0.755 1052 E HN 0.473 nan 8.360 nan 0.000 0.451 1053 L N 1.022 122.227 121.223 -0.030 0.000 2.021 1053 L HA -0.261 3.578 4.340 -0.835 0.000 0.215 1053 L C 2.349 179.226 176.870 0.012 0.000 1.074 1053 L CA 1.410 56.250 54.840 0.000 0.000 0.760 1053 L CB -0.181 41.884 42.059 0.009 0.000 0.889 1053 L HN 0.160 nan 8.230 nan 0.000 0.433 1054 L N -0.584 120.625 121.223 -0.023 0.000 2.093 1054 L HA -0.206 3.633 4.340 -0.835 0.000 0.208 1054 L C 2.501 179.387 176.870 0.026 0.000 1.085 1054 L CA 1.434 56.286 54.840 0.020 0.000 0.755 1054 L CB -0.562 41.480 42.059 -0.029 0.000 0.904 1054 L HN 0.332 nan 8.230 nan 0.000 0.435 1055 E N 0.112 120.302 120.200 -0.017 0.000 2.204 1055 E HA -0.207 3.642 4.350 -0.835 0.000 0.194 1055 E C 1.759 178.363 176.600 0.007 0.000 0.989 1055 E CA 0.861 57.252 56.400 -0.014 0.000 0.824 1055 E CB 0.041 29.717 29.700 -0.039 0.000 0.756 1055 E HN 0.528 nan 8.360 nan 0.000 0.477 1056 E N -0.608 119.600 120.200 0.013 0.000 2.482 1056 E HA -0.005 3.844 4.350 -0.835 0.000 0.196 1056 E C 1.006 177.628 176.600 0.037 0.000 1.047 1056 E CA 0.341 56.754 56.400 0.021 0.000 0.869 1056 E CB 0.319 30.030 29.700 0.018 0.000 0.836 1056 E HN 0.367 nan 8.360 nan 0.000 0.520 1057 G N 1.478 110.310 108.800 0.054 0.000 2.157 1057 G HA2 -0.296 3.163 3.960 -0.835 0.000 0.239 1057 G HA3 -0.296 3.163 3.960 -0.835 0.000 0.239 1057 G C 0.031 174.978 174.900 0.079 0.000 0.982 1057 G CA -0.203 44.941 45.100 0.074 0.000 0.650 1057 G HN 0.237 nan 8.290 nan 0.000 0.527 1058 Q N 0.056 119.901 119.800 0.075 0.000 2.352 1058 Q HA 0.601 4.440 4.340 -0.835 0.000 0.260 1058 Q C 0.427 176.484 176.000 0.096 0.000 0.976 1058 Q CA 0.074 55.924 55.803 0.079 0.000 0.881 1058 Q CB 0.746 29.532 28.738 0.080 0.000 1.235 1058 Q HN 0.275 nan 8.270 nan 0.000 0.419 1059 R N 1.263 121.795 120.500 0.053 0.000 2.836 1059 R HA 0.451 4.290 4.340 -0.835 0.000 0.269 1059 R C -0.658 175.519 176.300 -0.205 0.000 1.010 1059 R CA -1.052 55.009 56.100 -0.064 0.000 0.930 1059 R CB 0.889 31.195 30.300 0.009 0.000 1.218 1059 R HN 0.572 nan 8.270 nan 0.000 0.473 1060 L N 3.643 124.509 121.223 -0.595 0.000 2.543 1060 L HA 0.076 3.915 4.340 -0.835 0.000 0.285 1060 L C -1.518 175.282 176.870 -0.116 0.000 1.236 1060 L CA -0.905 53.539 54.840 -0.660 0.000 0.871 1060 L CB 0.019 41.374 42.059 -1.174 0.000 1.121 1060 L HN 0.255 nan 8.230 nan 0.000 0.501 1061 P HA 0.141 nan 4.420 nan 0.000 0.277 1061 P C -0.848 176.498 177.300 0.077 0.000 1.240 1061 P CA -0.609 62.515 63.100 0.041 0.000 0.798 1061 P CB 0.898 32.591 31.700 -0.011 0.000 0.979 1062 A N 4.139 126.825 122.820 -0.222 0.000 2.567 1062 A HA 0.203 4.022 4.320 -0.835 0.000 0.240 1062 A C -1.846 175.628 177.584 -0.183 0.000 1.053 1062 A CA -0.559 51.209 52.037 -0.449 0.000 0.755 1062 A CB -1.724 16.706 19.000 -0.949 0.000 0.978 1062 A HN 0.425 nan 8.150 nan 0.000 0.507 1063 P HA 0.145 nan 4.420 nan 0.000 0.266 1063 P C -2.415 174.821 177.300 -0.107 0.000 1.193 1063 P CA -0.589 62.399 63.100 -0.186 0.000 0.770 1063 P CB -0.322 31.244 31.700 -0.223 0.000 0.836 1064 P HA -0.004 nan 4.420 nan 0.000 0.261 1064 P C 0.324 177.623 177.300 -0.001 0.000 1.183 1064 P CA 1.340 64.419 63.100 -0.034 0.000 0.761 1064 P CB -0.194 31.494 31.700 -0.020 0.000 0.785 1065 A N 2.016 124.832 122.820 -0.007 0.000 2.979 1065 A HA -0.251 3.567 4.320 -0.835 0.000 0.260 1065 A C 0.871 178.473 177.584 0.030 0.000 1.282 1065 A CA 0.683 52.730 52.037 0.017 0.000 0.971 1065 A CB -2.277 16.750 19.000 0.046 0.000 1.124 1065 A HN 0.654 nan 8.150 nan 0.000 0.826 1066 C N 1.335 120.627 119.300 -0.013 0.000 2.634 1066 C HA 0.484 4.443 4.460 -0.835 0.000 0.418 1066 C C -1.351 173.595 174.990 -0.073 0.000 1.373 1066 C CA -0.851 58.139 59.018 -0.047 0.000 1.756 1066 C CB -0.556 27.094 27.740 -0.150 0.000 2.589 1066 C HN 0.579 nan 8.230 nan 0.000 0.602 1067 P HA 0.151 nan 4.420 nan 0.000 0.265 1067 P C 0.326 177.565 177.300 -0.102 0.000 1.193 1067 P CA 0.422 63.474 63.100 -0.080 0.000 0.765 1067 P CB 0.540 32.194 31.700 -0.077 0.000 0.823 1068 A N 3.806 126.597 122.820 -0.049 0.000 1.917 1068 A HA -0.261 3.558 4.320 -0.835 0.000 0.219 1068 A C 1.806 179.366 177.584 -0.039 0.000 1.182 1068 A CA 1.876 53.905 52.037 -0.014 0.000 0.633 1068 A CB -0.988 18.009 19.000 -0.005 0.000 0.819 1068 A HN 0.591 nan 8.150 nan 0.000 0.448 1069 E N -0.284 119.873 120.200 -0.072 0.000 2.110 1069 E HA -0.096 3.753 4.350 -0.835 0.000 0.193 1069 E C 1.867 178.379 176.600 -0.147 0.000 0.988 1069 E CA 1.220 57.565 56.400 -0.092 0.000 0.804 1069 E CB -0.529 29.127 29.700 -0.073 0.000 0.745 1069 E HN 0.373 nan 8.360 nan 0.000 0.458 1070 V N 0.933 120.718 119.914 -0.215 0.000 2.307 1070 V HA -0.273 3.346 4.120 -0.835 0.000 0.245 1070 V C 2.375 178.289 176.094 -0.301 0.000 1.045 1070 V CA 2.055 64.146 62.300 -0.348 0.000 1.024 1070 V CB -0.654 30.742 31.823 -0.712 0.000 0.651 1070 V HN 0.467 nan 8.190 nan 0.000 0.449 1071 H N 0.136 119.014 119.070 -0.320 0.000 2.352 1071 H HA -0.179 3.876 4.556 -0.836 0.000 0.299 1071 H C 2.366 177.563 175.328 -0.219 0.000 1.097 1071 H CA 1.710 57.612 56.048 -0.244 0.000 1.311 1071 H CB 0.290 29.961 29.762 -0.152 0.000 1.377 1071 H HN 0.368 nan 8.280 nan 0.000 0.504 1072 E N 0.941 120.965 120.200 -0.294 0.000 2.118 1072 E HA -0.154 3.695 4.350 -0.835 0.000 0.195 1072 E C 2.684 179.108 176.600 -0.293 0.000 0.992 1072 E CA 0.540 56.758 56.400 -0.302 0.000 0.804 1072 E CB -0.325 29.271 29.700 -0.172 0.000 0.741 1072 E HN 0.556 nan 8.360 nan 0.000 0.458 1073 L N -0.009 121.055 121.223 -0.265 0.000 2.046 1073 L HA -0.165 3.673 4.340 -0.835 0.000 0.208 1073 L C 2.655 179.286 176.870 -0.400 0.000 1.077 1073 L CA 0.985 55.672 54.840 -0.255 0.000 0.747 1073 L CB -0.381 41.570 42.059 -0.181 0.000 0.896 1073 L HN 0.173 nan 8.230 nan 0.000 0.432 1074 M N -0.488 118.776 119.600 -0.560 0.000 2.082 1074 M HA -0.275 3.704 4.480 -0.835 0.000 0.258 1074 M C 2.290 177.893 176.300 -1.161 0.000 1.069 1074 M CA 1.884 56.561 55.300 -1.040 0.000 1.102 1074 M CB -0.451 31.487 32.600 -1.104 0.000 1.336 1074 M HN 0.117 nan 8.290 nan 0.000 0.404 1075 K N 0.373 120.374 120.400 -0.665 0.000 2.103 1075 K HA -0.130 3.689 4.320 -0.835 0.000 0.207 1075 K C 1.892 178.356 176.600 -0.226 0.000 1.048 1075 K CA 1.194 57.292 56.287 -0.315 0.000 0.930 1075 K CB -0.325 32.012 32.500 -0.271 0.000 0.716 1075 K HN 0.374 nan 8.250 nan 0.000 0.444 1076 L N 0.312 121.378 121.223 -0.261 0.000 2.056 1076 L HA -0.212 3.627 4.340 -0.835 0.000 0.207 1076 L C 2.591 179.366 176.870 -0.158 0.000 1.078 1076 L CA 0.807 55.551 54.840 -0.160 0.000 0.749 1076 L CB -0.500 41.474 42.059 -0.142 0.000 0.901 1076 L HN 0.293 nan 8.230 nan 0.000 0.433 1077 C N -0.892 118.225 119.300 -0.305 0.000 2.411 1077 C HA -0.175 3.784 4.460 -0.835 0.000 0.279 1077 C C 1.832 176.718 174.990 -0.175 0.000 1.288 1077 C CA 0.205 59.056 59.018 -0.278 0.000 1.764 1077 C CB -0.981 26.491 27.740 -0.447 0.000 1.974 1077 C HN 0.637 nan 8.230 nan 0.000 0.498 1078 W N 1.225 122.335 121.300 -0.317 0.000 3.269 1078 W HA 0.531 4.689 4.660 -0.836 0.000 0.413 1078 W C 0.857 177.370 176.519 -0.010 0.000 1.057 1078 W CA -1.225 55.786 57.345 -0.557 0.000 1.953 1078 W CB -1.424 27.536 29.460 -0.834 0.000 1.053 1078 W HN 0.241 nan 8.180 nan 0.000 0.753 1079 A N 1.950 124.917 122.820 0.245 0.000 2.565 1079 A HA 0.094 3.913 4.320 -0.835 0.000 0.237 1079 A C -0.825 176.961 177.584 0.336 0.000 1.053 1079 A CA -0.384 51.788 52.037 0.226 0.000 0.755 1079 A CB 0.232 19.308 19.000 0.127 0.000 0.980 1079 A HN 0.008 nan 8.150 nan 0.000 0.506 1080 P HA -0.099 nan 4.420 nan 0.000 0.216 1080 P C 0.493 177.850 177.300 0.095 0.000 1.153 1080 P CA 1.789 64.998 63.100 0.181 0.000 0.858 1080 P CB -0.072 31.686 31.700 0.097 0.000 0.789 1081 S N -1.896 113.850 115.700 0.076 0.000 2.442 1081 S HA 0.356 4.325 4.470 -0.835 0.000 0.297 1081 S C -1.861 172.765 174.600 0.042 0.000 1.131 1081 S CA -1.697 56.518 58.200 0.025 0.000 1.092 1081 S CB 1.349 64.553 63.200 0.007 0.000 0.998 1081 S HN -0.054 nan 8.310 nan 0.000 0.478 1082 P HA -0.200 nan 4.420 nan 0.000 0.217 1082 P C 0.927 178.242 177.300 0.026 0.000 1.151 1082 P CA 1.413 64.530 63.100 0.028 0.000 0.849 1082 P CB 0.002 31.690 31.700 -0.020 0.000 0.787 1083 Q N -0.415 119.390 119.800 0.008 0.000 2.224 1083 Q HA -0.098 3.741 4.340 -0.835 0.000 0.203 1083 Q C 1.447 177.453 176.000 0.011 0.000 0.970 1083 Q CA 1.219 57.026 55.803 0.007 0.000 0.865 1083 Q CB -0.769 27.968 28.738 -0.002 0.000 0.922 1083 Q HN 0.352 nan 8.270 nan 0.000 0.445 1084 D N -0.083 120.329 120.400 0.020 0.000 2.339 1084 D HA 0.038 4.177 4.640 -0.835 0.000 0.217 1084 D C -0.072 176.238 176.300 0.017 0.000 1.050 1084 D CA 0.111 54.122 54.000 0.018 0.000 0.856 1084 D CB 0.217 41.032 40.800 0.025 0.000 0.922 1084 D HN 0.166 nan 8.370 nan 0.000 0.518 1085 R N 1.970 122.486 120.500 0.026 0.000 2.490 1085 R HA 0.232 4.071 4.340 -0.835 0.000 0.280 1085 R C -2.131 174.145 176.300 -0.040 0.000 1.077 1085 R CA -1.208 54.896 56.100 0.007 0.000 1.065 1085 R CB 0.247 30.574 30.300 0.045 0.000 1.003 1085 R HN 0.009 nan 8.270 nan 0.000 0.470 1086 P HA -0.022 nan 4.420 nan 0.000 0.272 1086 P C -0.527 176.686 177.300 -0.145 0.000 1.230 1086 P CA -0.301 62.748 63.100 -0.086 0.000 0.788 1086 P CB 0.791 32.440 31.700 -0.086 0.000 0.949 1087 S N 0.462 116.096 115.700 -0.110 0.000 2.603 1087 S HA 0.187 4.156 4.470 -0.835 0.000 0.268 1087 S C 1.049 175.555 174.600 -0.157 0.000 1.317 1087 S CA -0.349 57.777 58.200 -0.123 0.000 1.012 1087 S CB -0.095 63.095 63.200 -0.016 0.000 0.926 1087 S HN 0.218 nan 8.310 nan 0.000 0.539 1088 F N 1.306 121.225 119.950 -0.052 0.000 2.161 1088 F HA -0.065 3.964 4.527 -0.831 0.000 0.300 1088 F C 3.033 178.785 175.800 -0.080 0.000 1.089 1088 F CA 1.484 59.410 58.000 -0.122 0.000 1.282 1088 F CB -1.065 37.853 39.000 -0.135 0.000 1.010 1088 F HN 0.740 nan 8.300 nan 0.000 0.485 1089 S N -0.135 115.649 115.700 0.140 0.000 2.365 1089 S HA -0.239 3.729 4.470 -0.835 0.000 0.225 1089 S C 2.301 176.927 174.600 0.043 0.000 1.039 1089 S CA 1.393 59.641 58.200 0.081 0.000 1.033 1089 S CB -0.521 62.722 63.200 0.072 0.000 0.887 1089 S HN 0.322 nan 8.310 nan 0.000 0.447 1090 A N 0.838 123.669 122.820 0.019 0.000 1.929 1090 A HA 0.197 4.016 4.320 -0.835 0.000 0.216 1090 A C 2.192 179.775 177.584 -0.002 0.000 1.176 1090 A CA 1.022 53.060 52.037 0.002 0.000 0.628 1090 A CB -0.637 18.355 19.000 -0.014 0.000 0.816 1090 A HN 0.558 nan 8.150 nan 0.000 0.444 1091 L N -0.499 120.719 121.223 -0.008 0.000 2.083 1091 L HA -0.112 3.727 4.340 -0.835 0.000 0.209 1091 L C 2.819 179.705 176.870 0.026 0.000 1.083 1091 L CA 0.994 55.837 54.840 0.006 0.000 0.752 1091 L CB -0.776 41.281 42.059 -0.003 0.000 0.899 1091 L HN 0.481 nan 8.230 nan 0.000 0.433 1092 G N 0.656 109.469 108.800 0.023 0.000 2.514 1092 G HA2 -0.222 3.237 3.960 -0.835 0.000 0.217 1092 G HA3 -0.222 3.237 3.960 -0.835 0.000 0.217 1092 G C -0.678 174.231 174.900 0.015 0.000 1.198 1092 G CA 0.876 45.984 45.100 0.014 0.000 0.780 1092 G HN 0.307 nan 8.290 nan 0.000 0.565 1093 P HA -0.102 nan 4.420 nan 0.000 0.216 1093 P C 1.947 179.253 177.300 0.010 0.000 1.150 1093 P CA 1.388 64.495 63.100 0.012 0.000 0.843 1093 P CB -0.074 31.632 31.700 0.011 0.000 0.787 1094 Q N -0.878 118.927 119.800 0.010 0.000 2.084 1094 Q HA -0.110 3.729 4.340 -0.835 0.000 0.202 1094 Q C 2.214 178.222 176.000 0.013 0.000 0.978 1094 Q CA 1.151 56.957 55.803 0.005 0.000 0.844 1094 Q CB -0.692 28.044 28.738 -0.004 0.000 0.898 1094 Q HN 0.296 nan 8.270 nan 0.000 0.426 1095 L N 0.772 122.014 121.223 0.033 0.000 2.056 1095 L HA -0.204 3.635 4.340 -0.835 0.000 0.207 1095 L C 1.836 178.726 176.870 0.034 0.000 1.078 1095 L CA 0.893 55.763 54.840 0.050 0.000 0.749 1095 L CB -0.360 41.755 42.059 0.094 0.000 0.901 1095 L HN 0.185 nan 8.230 nan 0.000 0.433 1096 D N -0.663 119.750 120.400 0.021 0.000 2.144 1096 D HA -0.201 3.938 4.640 -0.835 0.000 0.200 1096 D C 2.330 178.637 176.300 0.011 0.000 0.978 1096 D CA 1.222 55.230 54.000 0.013 0.000 0.833 1096 D CB -0.061 40.745 40.800 0.009 0.000 0.961 1096 D HN 0.140 nan 8.370 nan 0.000 0.470 1097 M N 0.321 119.927 119.600 0.009 0.000 2.117 1097 M HA -0.047 3.932 4.480 -0.835 0.000 0.262 1097 M C 1.312 177.615 176.300 0.005 0.000 1.065 1097 M CA 0.718 56.020 55.300 0.005 0.000 1.114 1097 M CB -0.753 31.847 32.600 0.001 0.000 1.361 1097 M HN 0.003 nan 8.290 nan 0.000 0.408 1098 L N 0.000 121.227 121.223 0.007 0.000 2.949 1098 L HA 0.000 3.839 4.340 -0.835 0.000 0.249 1098 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1098 L CB 0.000 42.062 42.059 0.004 0.000 0.961 1098 L HN 0.000 nan 8.230 nan 0.000 0.502