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 3pjc_1_A DATA FIRST_RESID 815 DATA SEQUENCE TIFEERHLKY ISQLGKGNFG SVELCRYDPL GDNTGALVAV KQLQHSGPDQ DATA SEQUENCE QRDFQREIQI LKALHSDFIV KYRGVSYGXX XXSLRLVMEY LPSGCLRDFL DATA SEQUENCE QRHRARLDAS RLLLYSSQIC KGMEYLGSRR CVHRDLAARN ILVESEAHVK DATA SEQUENCE IADFGLAKLL PLDKDYYVVR EPGQSPIFWY APESLSDNIF SRQSDVWSFG DATA SEQUENCE VVLYELFTYC DKSCSPSAEF LRMMGCERDV PALCRLLELL EEGQRLPAPP DATA SEQUENCE ACPAEVHELM KLCWAPSPQD RPSFSALGPQ LDMLWSGSRG 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 0.000 174.734 174.700 0.057 0.000 1.109 815 T CA 0.000 62.117 62.100 0.028 0.000 1.349 815 T CB 0.000 68.917 68.868 0.081 0.000 0.612 816 I N 2.659 123.231 120.570 0.004 0.000 2.395 816 I HA 0.871 4.911 4.170 -0.218 0.000 0.289 816 I C -0.310 175.791 176.117 -0.028 0.000 1.023 816 I CA -0.536 60.793 61.300 0.047 0.000 1.350 816 I CB -0.129 37.890 38.000 0.030 0.000 1.409 816 I HN 0.541 nan 8.210 nan 0.000 0.507 817 F N 4.330 124.221 119.950 -0.098 0.000 2.427 817 F HA 0.561 4.958 4.527 -0.217 0.000 0.346 817 F C 0.638 176.469 175.800 0.052 0.000 1.120 817 F CA -0.725 57.198 58.000 -0.127 0.000 1.033 817 F CB 1.584 40.376 39.000 -0.346 0.000 1.126 817 F HN 0.572 nan 8.300 nan 0.000 0.462 818 E N 2.386 122.777 120.200 0.317 0.000 2.290 818 E HA 0.153 4.372 4.350 -0.218 0.000 0.277 818 E C 1.174 177.870 176.600 0.160 0.000 1.035 818 E CA 0.324 56.791 56.400 0.112 0.000 0.873 818 E CB 0.749 30.335 29.700 -0.191 0.000 1.029 818 E HN 0.839 nan 8.360 nan 0.000 0.419 819 E N 4.580 124.828 120.200 0.080 0.000 2.160 819 E HA -0.258 3.962 4.350 -0.218 0.000 0.195 819 E C 1.728 178.369 176.600 0.068 0.000 0.991 819 E CA 1.932 58.383 56.400 0.086 0.000 0.810 819 E CB -0.698 29.030 29.700 0.046 0.000 0.742 819 E HN 0.578 nan 8.360 nan 0.000 0.466 820 R N -1.231 119.259 120.500 -0.016 0.000 2.193 820 R HA -0.014 4.196 4.340 -0.218 0.000 0.213 820 R C 1.732 178.082 176.300 0.084 0.000 1.055 820 R CA 1.308 57.401 56.100 -0.012 0.000 0.995 820 R CB -0.228 30.024 30.300 -0.081 0.000 0.893 820 R HN 0.423 nan 8.270 nan 0.000 0.459 821 H N 0.818 119.921 119.070 0.055 0.000 2.551 821 H HA 0.242 4.666 4.556 -0.219 0.000 0.266 821 H C 0.286 175.631 175.328 0.029 0.000 0.964 821 H CA 0.051 56.058 56.048 -0.069 0.000 1.180 821 H CB 0.146 29.729 29.762 -0.299 0.000 1.408 821 H HN 0.067 nan 8.280 nan 0.000 0.563 822 L N 2.105 123.514 121.223 0.310 0.000 2.312 822 L HA 0.264 4.474 4.340 -0.218 0.000 0.287 822 L C 0.729 177.701 176.870 0.170 0.000 1.091 822 L CA -0.406 54.605 54.840 0.285 0.000 0.846 822 L CB 0.191 42.404 42.059 0.257 0.000 1.219 822 L HN 0.065 nan 8.230 nan 0.000 0.439 823 K N 3.650 124.127 120.400 0.129 0.000 2.248 823 K HA 0.199 4.389 4.320 -0.218 0.000 0.281 823 K C -0.856 175.807 176.600 0.105 0.000 1.054 823 K CA -0.611 55.739 56.287 0.105 0.000 0.903 823 K CB 0.581 33.117 32.500 0.060 0.000 1.077 823 K HN 0.451 nan 8.250 nan 0.000 0.474 824 Y N 3.873 124.180 120.300 0.012 0.000 2.544 824 Y HA 0.122 4.540 4.550 -0.220 0.000 0.330 824 Y C 0.711 176.602 175.900 -0.014 0.000 1.136 824 Y CA -0.417 57.681 58.100 -0.004 0.000 1.417 824 Y CB 0.446 38.905 38.460 -0.002 0.000 1.229 824 Y HN 0.562 nan 8.280 nan 0.000 0.532 825 I N 3.273 123.480 120.570 -0.605 0.000 3.132 825 I HA 0.105 4.145 4.170 -0.218 0.000 0.255 825 I C 0.576 176.240 176.117 -0.754 0.000 1.118 825 I CA 0.967 61.975 61.300 -0.488 0.000 1.463 825 I CB -0.877 36.938 38.000 -0.310 0.000 1.356 825 I HN 0.641 nan 8.210 nan 0.000 0.463 826 S N -0.210 114.934 115.700 -0.926 0.000 2.636 826 S HA 0.465 4.804 4.470 -0.218 0.000 0.268 826 S C -0.905 173.468 174.600 -0.378 0.000 1.159 826 S CA -0.756 57.085 58.200 -0.598 0.000 0.815 826 S CB 2.468 65.522 63.200 -0.242 0.000 1.130 826 S HN 0.063 nan 8.310 nan 0.000 0.471 827 Q N 0.670 120.449 119.800 -0.036 0.000 2.360 827 Q HA 0.556 4.765 4.340 -0.218 0.000 0.254 827 Q C 0.420 176.450 176.000 0.050 0.000 0.975 827 Q CA -0.381 55.475 55.803 0.089 0.000 0.912 827 Q CB 0.702 29.537 28.738 0.162 0.000 1.212 827 Q HN 0.717 nan 8.270 nan 0.000 0.452 828 L N 1.750 123.002 121.223 0.049 0.000 2.056 828 L HA 0.229 4.439 4.340 -0.218 0.000 0.207 828 L C 1.027 177.968 176.870 0.119 0.000 1.078 828 L CA 0.938 55.819 54.840 0.069 0.000 0.749 828 L CB -0.044 42.056 42.059 0.068 0.000 0.901 828 L HN 0.756 nan 8.230 nan 0.000 0.433 829 G N -1.730 107.182 108.800 0.186 0.000 2.387 829 G HA2 0.507 4.336 3.960 -0.218 0.000 0.294 829 G HA3 0.507 4.336 3.960 -0.218 0.000 0.294 829 G C -1.822 173.264 174.900 0.310 0.000 1.509 829 G CA -0.070 45.205 45.100 0.292 0.000 0.806 829 G HN -0.036 nan 8.290 nan 0.000 0.546 830 K N -0.713 119.793 120.400 0.177 0.000 2.541 830 K HA 0.989 5.179 4.320 -0.218 0.000 0.250 830 K C 0.192 176.560 176.600 -0.387 0.000 0.950 830 K CA 0.241 56.461 56.287 -0.113 0.000 0.805 830 K CB 1.724 34.191 32.500 -0.056 0.000 1.166 830 K HN 2.474 nan 8.250 nan 0.000 0.430 831 G N 0.065 108.291 108.800 -0.957 0.000 2.500 831 G HA2 0.247 4.077 3.960 -0.218 0.000 0.299 831 G HA3 0.247 4.077 3.960 -0.218 0.000 0.299 831 G C 0.361 174.752 174.900 -0.850 0.000 1.242 831 G CA 0.302 44.824 45.100 -0.963 0.000 0.859 831 G HN 0.796 nan 8.290 nan 0.000 0.481 832 N N -0.152 118.231 118.700 -0.529 0.000 2.289 832 N HA -0.109 4.501 4.740 -0.218 0.000 0.184 832 N C 1.886 177.262 175.510 -0.223 0.000 1.016 832 N CA 2.095 54.987 53.050 -0.264 0.000 0.872 832 N CB -0.420 38.008 38.487 -0.099 0.000 0.973 832 N HN 0.581 nan 8.380 nan 0.000 0.433 833 F N -0.567 119.354 119.950 -0.049 0.000 2.802 833 F HA 0.490 4.881 4.527 -0.226 0.000 0.300 833 F C 1.333 177.098 175.800 -0.059 0.000 1.168 833 F CA -0.315 57.660 58.000 -0.042 0.000 1.433 833 F CB -0.620 38.371 39.000 -0.016 0.000 1.115 833 F HN 0.257 nan 8.300 nan 0.000 0.582 834 G N 0.065 108.688 108.800 -0.294 0.000 2.548 834 G HA2 -0.097 3.733 3.960 -0.218 0.000 0.208 834 G HA3 -0.097 3.733 3.960 -0.218 0.000 0.208 834 G C -0.809 173.968 174.900 -0.204 0.000 1.308 834 G CA -0.518 44.447 45.100 -0.225 0.000 0.924 834 G HN 0.331 nan 8.290 nan 0.000 0.540 835 S N -0.175 115.465 115.700 -0.099 0.000 2.420 835 S HA 0.587 4.926 4.470 -0.218 0.000 0.313 835 S C 0.122 174.758 174.600 0.060 0.000 1.079 835 S CA -0.352 57.833 58.200 -0.026 0.000 1.104 835 S CB 1.187 64.356 63.200 -0.052 0.000 0.969 835 S HN 1.109 nan 8.310 nan 0.000 0.471 836 V N 4.637 124.634 119.914 0.138 0.000 2.417 836 V HA 0.466 4.456 4.120 -0.218 0.000 0.291 836 V C -0.117 176.045 176.094 0.113 0.000 1.024 836 V CA -0.736 61.650 62.300 0.143 0.000 0.861 836 V CB 1.563 33.503 31.823 0.195 0.000 0.985 836 V HN 0.757 nan 8.190 nan 0.000 0.436 837 E N 3.346 123.596 120.200 0.084 0.000 2.199 837 E HA 0.495 4.715 4.350 -0.218 0.000 0.269 837 E C -1.106 175.458 176.600 -0.060 0.000 0.899 837 E CA -1.057 55.380 56.400 0.062 0.000 0.772 837 E CB 2.910 32.726 29.700 0.194 0.000 1.155 837 E HN 0.536 nan 8.360 nan 0.000 0.408 838 L N 3.033 124.142 121.223 -0.189 0.000 2.313 838 L HA 0.271 4.480 4.340 -0.218 0.000 0.282 838 L C -1.188 175.503 176.870 -0.298 0.000 1.092 838 L CA 0.096 54.737 54.840 -0.331 0.000 0.831 838 L CB 0.208 41.968 42.059 -0.498 0.000 1.159 838 L HN 0.613 nan 8.230 nan 0.000 0.442 839 C N 4.358 123.535 119.300 -0.205 0.000 2.848 839 C HA 0.647 4.976 4.460 -0.218 0.000 0.317 839 C C -0.083 174.867 174.990 -0.066 0.000 1.260 839 C CA -0.985 57.974 59.018 -0.099 0.000 1.656 839 C CB 1.978 29.721 27.740 0.004 0.000 2.174 839 C HN 0.875 nan 8.230 nan 0.000 0.479 840 R N 0.635 121.135 120.500 0.000 0.000 2.387 840 R HA 0.379 4.588 4.340 -0.218 0.000 0.314 840 R C -1.728 174.658 176.300 0.143 0.000 0.958 840 R CA -0.366 55.760 56.100 0.044 0.000 0.846 840 R CB 0.733 31.037 30.300 0.006 0.000 1.147 840 R HN 0.804 nan 8.270 nan 0.000 0.447 841 Y N 3.820 124.158 120.300 0.063 0.000 2.595 841 Y HA 0.165 4.591 4.550 -0.207 0.000 0.347 841 Y C -0.780 175.158 175.900 0.063 0.000 1.025 841 Y CA -0.581 57.596 58.100 0.128 0.000 1.295 841 Y CB 0.617 39.233 38.460 0.259 0.000 1.147 841 Y HN 0.567 nan 8.280 nan 0.000 0.515 842 D N 8.247 128.470 120.400 -0.296 0.000 2.551 842 D HA 0.282 4.791 4.640 -0.218 0.000 0.294 842 D C -1.837 174.161 176.300 -0.504 0.000 1.201 842 D CA -2.154 51.670 54.000 -0.294 0.000 0.941 842 D CB 0.938 41.660 40.800 -0.129 0.000 0.995 842 D HN 0.307 nan 8.370 nan 0.000 0.502 843 P HA -0.122 nan 4.420 nan 0.000 0.219 843 P C 1.632 178.585 177.300 -0.579 0.000 1.150 843 P CA 0.363 62.801 63.100 -1.104 0.000 0.814 843 P CB 0.408 31.574 31.700 -0.890 0.000 0.787 844 L N -1.212 119.810 121.223 -0.336 0.000 2.291 844 L HA 0.194 4.404 4.340 -0.218 0.000 0.214 844 L C 1.691 178.474 176.870 -0.146 0.000 1.120 844 L CA 1.066 55.790 54.840 -0.193 0.000 0.799 844 L CB -2.327 39.652 42.059 -0.133 0.000 0.925 844 L HN 0.382 nan 8.230 nan 0.000 0.446 845 G N 1.327 110.033 108.800 -0.157 0.000 2.351 845 G HA2 -0.243 3.587 3.960 -0.218 0.000 0.297 845 G HA3 -0.243 3.587 3.960 -0.218 0.000 0.297 845 G C 0.064 174.927 174.900 -0.061 0.000 1.054 845 G CA 0.562 45.605 45.100 -0.094 0.000 1.123 845 G HN 0.744 nan 8.290 nan 0.000 0.512 846 D N -2.218 118.146 120.400 -0.060 0.000 2.530 846 D HA 0.262 4.771 4.640 -0.218 0.000 0.253 846 D C 0.925 177.206 176.300 -0.032 0.000 1.338 846 D CA 0.752 54.728 54.000 -0.040 0.000 0.806 846 D CB -1.212 39.564 40.800 -0.040 0.000 1.160 846 D HN 1.676 nan 8.370 nan 0.000 0.514 847 N N 0.004 118.684 118.700 -0.035 0.000 2.776 847 N HA -0.221 4.388 4.740 -0.218 0.000 0.249 847 N C 1.005 176.503 175.510 -0.020 0.000 1.111 847 N CA 1.508 54.544 53.050 -0.024 0.000 0.711 847 N CB -2.773 35.705 38.487 -0.015 0.000 1.065 847 N HN 0.339 nan 8.380 nan 0.000 0.556 848 T N -1.271 113.265 114.554 -0.029 0.000 3.033 848 T HA 0.376 4.595 4.350 -0.218 0.000 0.248 848 T C 1.780 176.475 174.700 -0.009 0.000 1.040 848 T CA 0.729 62.817 62.100 -0.020 0.000 1.133 848 T CB -0.105 68.745 68.868 -0.030 0.000 0.895 848 T HN 1.333 nan 8.240 nan 0.000 0.465 849 G N 1.365 110.154 108.800 -0.017 0.000 2.720 849 G HA2 0.423 4.253 3.960 -0.218 0.000 0.237 849 G HA3 0.423 4.253 3.960 -0.218 0.000 0.237 849 G C 0.197 175.131 174.900 0.057 0.000 1.239 849 G CA -0.158 44.952 45.100 0.016 0.000 0.847 849 G HN 0.550 nan 8.290 nan 0.000 0.593 850 A N 0.190 123.072 122.820 0.104 0.000 2.425 850 A HA 0.480 4.670 4.320 -0.218 0.000 0.242 850 A C 0.478 178.126 177.584 0.106 0.000 1.077 850 A CA -0.201 51.901 52.037 0.108 0.000 0.781 850 A CB 0.195 19.273 19.000 0.128 0.000 1.020 850 A HN 0.633 nan 8.150 nan 0.000 0.494 851 L N 1.535 122.809 121.223 0.086 0.000 2.350 851 L HA 0.550 4.760 4.340 -0.218 0.000 0.275 851 L C -0.075 176.827 176.870 0.054 0.000 1.099 851 L CA -0.476 54.385 54.840 0.035 0.000 0.808 851 L CB 1.309 43.384 42.059 0.026 0.000 1.149 851 L HN 0.655 nan 8.230 nan 0.000 0.442 852 V N -0.093 119.802 119.914 -0.032 0.000 3.049 852 V HA 0.870 4.859 4.120 -0.218 0.000 0.309 852 V C -0.434 175.607 176.094 -0.088 0.000 1.148 852 V CA -0.962 61.316 62.300 -0.037 0.000 0.990 852 V CB 1.713 33.463 31.823 -0.122 0.000 1.039 852 V HN 0.772 nan 8.190 nan 0.000 0.430 853 A N 2.280 125.084 122.820 -0.027 0.000 2.274 853 A HA 0.822 5.011 4.320 -0.218 0.000 0.309 853 A C -0.469 177.092 177.584 -0.039 0.000 1.226 853 A CA -0.569 51.461 52.037 -0.012 0.000 0.853 853 A CB 0.950 20.002 19.000 0.087 0.000 1.146 853 A HN 1.402 nan 8.150 nan 0.000 0.518 854 V N 3.705 123.607 119.914 -0.020 0.000 2.407 854 V HA 0.364 4.353 4.120 -0.218 0.000 0.291 854 V C 0.136 176.266 176.094 0.061 0.000 1.018 854 V CA -0.669 61.627 62.300 -0.006 0.000 0.842 854 V CB 1.396 33.210 31.823 -0.015 0.000 0.996 854 V HN 0.931 nan 8.190 nan 0.000 0.426 855 K N 3.915 124.380 120.400 0.108 0.000 2.159 855 K HA 0.710 4.899 4.320 -0.218 0.000 0.266 855 K C -0.404 176.307 176.600 0.184 0.000 0.975 855 K CA -0.292 56.082 56.287 0.145 0.000 0.865 855 K CB 1.737 34.355 32.500 0.197 0.000 1.087 855 K HN 0.747 nan 8.250 nan 0.000 0.446 856 Q N 3.597 123.422 119.800 0.042 0.000 2.456 856 Q HA 0.464 4.674 4.340 -0.218 0.000 0.283 856 Q C -1.237 174.631 176.000 -0.221 0.000 1.084 856 Q CA -1.022 54.774 55.803 -0.010 0.000 0.801 856 Q CB 1.102 29.856 28.738 0.027 0.000 1.434 856 Q HN 0.662 nan 8.270 nan 0.000 0.419 857 L N 2.140 123.184 121.223 -0.299 0.000 2.276 857 L HA 0.453 4.662 4.340 -0.218 0.000 0.286 857 L C 0.383 177.146 176.870 -0.179 0.000 1.024 857 L CA -0.641 54.021 54.840 -0.297 0.000 0.826 857 L CB 1.459 43.287 42.059 -0.384 0.000 1.211 857 L HN 0.717 nan 8.230 nan 0.000 0.422 858 Q N 3.210 122.899 119.800 -0.185 0.000 2.314 858 Q HA 0.146 4.356 4.340 -0.218 0.000 0.258 858 Q C -0.237 175.639 176.000 -0.208 0.000 0.954 858 Q CA -0.452 55.187 55.803 -0.274 0.000 0.890 858 Q CB 0.498 29.051 28.738 -0.309 0.000 1.210 858 Q HN 0.459 nan 8.270 nan 0.000 0.410 859 H N -0.990 118.056 119.070 -0.041 0.000 2.692 859 H HA -0.188 4.238 4.556 -0.216 0.000 0.316 859 H C -0.348 174.959 175.328 -0.034 0.000 1.176 859 H CA 0.818 56.846 56.048 -0.032 0.000 1.142 859 H CB -1.974 27.768 29.762 -0.034 0.000 1.475 859 H HN 0.793 nan 8.280 nan 0.000 0.423 860 S N 0.875 116.589 115.700 0.024 0.000 2.452 860 S HA 0.578 4.918 4.470 -0.218 0.000 0.284 860 S C 1.263 175.880 174.600 0.027 0.000 1.171 860 S CA 0.010 58.215 58.200 0.007 0.000 1.064 860 S CB 0.979 64.163 63.200 -0.027 0.000 0.967 860 S HN 0.612 nan 8.310 nan 0.000 0.484 861 G N 2.276 111.091 108.800 0.026 0.000 2.611 861 G HA2 0.483 4.312 3.960 -0.218 0.000 0.273 861 G HA3 0.483 4.312 3.960 -0.218 0.000 0.273 861 G C -1.205 173.714 174.900 0.032 0.000 1.305 861 G CA -0.738 44.378 45.100 0.027 0.000 1.010 861 G HN 0.478 nan 8.290 nan 0.000 0.509 862 P HA 0.048 nan 4.420 nan 0.000 0.221 862 P C 1.222 178.543 177.300 0.036 0.000 1.150 862 P CA 1.788 64.908 63.100 0.033 0.000 0.800 862 P CB -0.086 31.629 31.700 0.026 0.000 0.787 863 D N -0.180 120.238 120.400 0.030 0.000 2.137 863 D HA -0.122 4.387 4.640 -0.218 0.000 0.202 863 D C 2.344 178.666 176.300 0.037 0.000 0.970 863 D CA 1.842 55.860 54.000 0.031 0.000 0.837 863 D CB -1.310 39.504 40.800 0.023 0.000 0.981 863 D HN 0.276 nan 8.370 nan 0.000 0.475 864 Q N -0.322 119.496 119.800 0.030 0.000 2.084 864 Q HA -0.180 4.029 4.340 -0.218 0.000 0.202 864 Q C 2.295 178.336 176.000 0.067 0.000 0.978 864 Q CA 1.757 57.575 55.803 0.024 0.000 0.844 864 Q CB -0.778 27.956 28.738 -0.007 0.000 0.898 864 Q HN 0.602 nan 8.270 nan 0.000 0.426 865 Q N -0.643 119.209 119.800 0.088 0.000 2.167 865 Q HA -0.134 4.075 4.340 -0.218 0.000 0.202 865 Q C 2.506 178.594 176.000 0.148 0.000 0.970 865 Q CA 2.200 58.097 55.803 0.157 0.000 0.855 865 Q CB -0.333 28.475 28.738 0.116 0.000 0.911 865 Q HN 0.817 nan 8.270 nan 0.000 0.438 866 R N 1.163 121.717 120.500 0.091 0.000 2.090 866 R HA -0.110 4.099 4.340 -0.218 0.000 0.228 866 R C 1.717 178.062 176.300 0.076 0.000 1.110 866 R CA 1.623 57.763 56.100 0.066 0.000 0.973 866 R CB -1.048 29.279 30.300 0.045 0.000 0.869 866 R HN 0.239 nan 8.270 nan 0.000 0.440 867 D N -0.487 119.967 120.400 0.089 0.000 2.144 867 D HA -0.075 4.435 4.640 -0.218 0.000 0.200 867 D C 1.645 178.037 176.300 0.153 0.000 0.978 867 D CA 0.982 55.034 54.000 0.086 0.000 0.833 867 D CB -0.301 40.534 40.800 0.057 0.000 0.961 867 D HN 0.328 nan 8.370 nan 0.000 0.470 868 F N 1.862 121.810 119.950 -0.003 0.000 2.102 868 F HA -0.213 4.197 4.527 -0.194 0.000 0.298 868 F C 2.545 178.345 175.800 0.002 0.000 1.105 868 F CA 1.166 59.168 58.000 0.002 0.000 1.239 868 F CB -0.997 38.007 39.000 0.006 0.000 0.991 868 F HN -0.111 nan 8.300 nan 0.000 0.474 869 Q N 0.397 120.217 119.800 0.033 0.000 2.135 869 Q HA -0.216 3.994 4.340 -0.218 0.000 0.204 869 Q C 2.579 178.540 176.000 -0.065 0.000 0.981 869 Q CA 2.012 57.762 55.803 -0.088 0.000 0.856 869 Q CB -0.497 28.218 28.738 -0.039 0.000 0.902 869 Q HN 0.613 nan 8.270 nan 0.000 0.425 870 R N -0.318 120.179 120.500 -0.005 0.000 2.075 870 R HA -0.091 4.118 4.340 -0.218 0.000 0.232 870 R C 2.589 178.877 176.300 -0.021 0.000 1.126 870 R CA 1.693 57.786 56.100 -0.012 0.000 0.963 870 R CB -0.274 30.033 30.300 0.011 0.000 0.858 870 R HN 0.646 nan 8.270 nan 0.000 0.435 871 E N 0.661 120.880 120.200 0.031 0.000 2.051 871 E HA -0.222 3.998 4.350 -0.218 0.000 0.192 871 E C 1.906 178.489 176.600 -0.029 0.000 0.991 871 E CA 1.367 57.801 56.400 0.056 0.000 0.799 871 E CB -0.072 29.745 29.700 0.195 0.000 0.748 871 E HN 0.317 nan 8.360 nan 0.000 0.449 872 I N 1.050 121.565 120.570 -0.092 0.000 2.163 872 I HA -0.310 3.729 4.170 -0.218 0.000 0.243 872 I C 2.619 178.567 176.117 -0.282 0.000 1.085 872 I CA 1.114 62.308 61.300 -0.177 0.000 1.347 872 I CB -0.267 37.591 38.000 -0.237 0.000 1.044 872 I HN 0.200 nan 8.210 nan 0.000 0.408 873 Q N 0.242 119.915 119.800 -0.210 0.000 2.167 873 Q HA -0.080 4.130 4.340 -0.218 0.000 0.202 873 Q C 2.278 178.142 176.000 -0.227 0.000 0.970 873 Q CA 1.386 57.058 55.803 -0.219 0.000 0.855 873 Q CB -0.157 28.502 28.738 -0.132 0.000 0.911 873 Q HN 0.586 nan 8.270 nan 0.000 0.438 874 I N 0.283 120.744 120.570 -0.182 0.000 2.163 874 I HA -0.278 3.761 4.170 -0.218 0.000 0.240 874 I C 2.258 178.203 176.117 -0.287 0.000 1.081 874 I CA 0.900 62.096 61.300 -0.173 0.000 1.353 874 I CB -0.309 37.640 38.000 -0.086 0.000 1.054 874 I HN 0.115 nan 8.210 nan 0.000 0.407 875 L N 0.499 121.510 121.223 -0.353 0.000 2.042 875 L HA -0.278 3.931 4.340 -0.218 0.000 0.210 875 L C 2.860 179.425 176.870 -0.509 0.000 1.076 875 L CA 1.422 56.001 54.840 -0.436 0.000 0.749 875 L CB -0.611 41.278 42.059 -0.283 0.000 0.893 875 L HN 0.146 nan 8.230 nan 0.000 0.432 876 K N 0.199 120.132 120.400 -0.780 0.000 2.103 876 K HA -0.122 4.067 4.320 -0.218 0.000 0.207 876 K C 1.840 178.166 176.600 -0.457 0.000 1.048 876 K CA 1.245 56.973 56.287 -0.931 0.000 0.930 876 K CB -0.430 31.515 32.500 -0.925 0.000 0.716 876 K HN 0.493 nan 8.250 nan 0.000 0.444 877 A N -0.177 122.426 122.820 -0.360 0.000 2.251 877 A HA 0.367 4.556 4.320 -0.218 0.000 0.209 877 A C 0.731 178.115 177.584 -0.334 0.000 1.187 877 A CA 0.020 51.918 52.037 -0.232 0.000 0.823 877 A CB -0.220 18.702 19.000 -0.129 0.000 0.846 877 A HN 0.411 nan 8.150 nan 0.000 0.486 878 L N 0.774 121.723 121.223 -0.457 0.000 2.275 878 L HA 0.388 4.597 4.340 -0.218 0.000 0.288 878 L C -0.808 175.740 176.870 -0.537 0.000 1.046 878 L CA -0.454 54.227 54.840 -0.264 0.000 0.805 878 L CB 0.862 42.816 42.059 -0.175 0.000 1.193 878 L HN 0.363 nan 8.230 nan 0.000 0.426 879 H N 1.473 120.581 119.070 0.062 0.000 2.854 879 H HA 0.413 4.853 4.556 -0.194 0.000 0.275 879 H C -0.783 174.243 175.328 -0.504 0.000 1.198 879 H CA -0.201 55.756 56.048 -0.152 0.000 1.489 879 H CB 1.575 31.291 29.762 -0.077 0.000 1.519 879 H HN 0.463 nan 8.280 nan 0.000 0.503 880 S N 1.049 116.534 115.700 -0.359 0.000 2.540 880 S HA 0.133 4.472 4.470 -0.218 0.000 0.275 880 S C 0.206 174.620 174.600 -0.311 0.000 1.123 880 S CA -0.810 57.109 58.200 -0.468 0.000 0.907 880 S CB 1.184 64.089 63.200 -0.491 0.000 1.081 880 S HN 0.545 nan 8.310 nan 0.000 0.476 881 D N 2.175 122.293 120.400 -0.470 0.000 2.310 881 D HA 0.035 4.544 4.640 -0.218 0.000 0.212 881 D C 0.366 176.381 176.300 -0.475 0.000 0.965 881 D CA 1.106 54.789 54.000 -0.527 0.000 0.879 881 D CB -0.063 40.254 40.800 -0.804 0.000 0.921 881 D HN 0.544 nan 8.370 nan 0.000 0.510 882 F N 0.107 120.097 119.950 0.067 0.000 2.684 882 F HA 0.366 4.761 4.527 -0.220 0.000 0.298 882 F C 0.461 176.306 175.800 0.075 0.000 1.120 882 F CA -0.397 57.663 58.000 0.099 0.000 1.332 882 F CB 0.177 39.213 39.000 0.059 0.000 0.986 882 F HN -0.257 nan 8.300 nan 0.000 0.524 883 I N 0.025 120.668 120.570 0.122 0.000 2.499 883 I HA 0.209 4.248 4.170 -0.218 0.000 0.288 883 I C -0.394 175.746 176.117 0.039 0.000 1.048 883 I CA -1.207 60.174 61.300 0.135 0.000 1.062 883 I CB 2.387 40.469 38.000 0.138 0.000 1.238 883 I HN -0.337 nan 8.210 nan 0.000 0.426 884 V N 6.722 126.677 119.914 0.070 0.000 2.681 884 V HA -0.083 3.906 4.120 -0.218 0.000 0.306 884 V C 0.514 176.595 176.094 -0.022 0.000 1.077 884 V CA 0.533 62.843 62.300 0.017 0.000 1.224 884 V CB 0.620 32.480 31.823 0.060 0.000 0.879 884 V HN 0.731 nan 8.190 nan 0.000 0.494 885 K N 6.199 126.583 120.400 -0.027 0.000 2.349 885 K HA 0.146 4.336 4.320 -0.218 0.000 0.288 885 K C -0.512 176.095 176.600 0.011 0.000 1.058 885 K CA -0.462 55.819 56.287 -0.011 0.000 0.953 885 K CB 0.374 32.866 32.500 -0.014 0.000 0.997 885 K HN 0.761 nan 8.250 nan 0.000 0.477 886 Y N 4.756 124.994 120.300 -0.102 0.000 2.425 886 Y HA 0.011 4.500 4.550 -0.102 0.000 0.331 886 Y C 0.583 176.451 175.900 -0.053 0.000 1.157 886 Y CA 0.243 58.284 58.100 -0.098 0.000 1.372 886 Y CB 0.779 39.162 38.460 -0.128 0.000 1.253 886 Y HN 0.640 nan 8.280 nan 0.000 0.536 887 R N 3.617 123.703 120.500 -0.690 0.000 2.140 887 R HA 0.438 4.647 4.340 -0.218 0.000 0.200 887 R C 0.413 176.330 176.300 -0.638 0.000 1.069 887 R CA 0.680 56.490 56.100 -0.483 0.000 1.088 887 R CB 0.131 30.224 30.300 -0.346 0.000 1.012 887 R HN 0.929 nan 8.270 nan 0.000 0.500 888 G N -0.219 107.940 108.800 -1.068 0.000 2.428 888 G HA2 0.365 4.195 3.960 -0.218 0.000 0.305 888 G HA3 0.365 4.195 3.960 -0.218 0.000 0.305 888 G C -1.545 173.117 174.900 -0.397 0.000 1.260 888 G CA -0.090 44.668 45.100 -0.571 0.000 0.853 888 G HN 0.078 nan 8.290 nan 0.000 0.480 889 V N -2.570 117.325 119.914 -0.032 0.000 2.914 889 V HA 0.922 4.912 4.120 -0.218 0.000 0.314 889 V C -0.221 175.895 176.094 0.037 0.000 1.084 889 V CA -0.632 61.655 62.300 -0.022 0.000 0.963 889 V CB 1.520 33.354 31.823 0.018 0.000 1.025 889 V HN 1.312 nan 8.190 nan 0.000 0.432 890 S N 1.837 117.539 115.700 0.004 0.000 2.561 890 S HA 0.654 4.993 4.470 -0.218 0.000 0.303 890 S C -0.441 174.179 174.600 0.034 0.000 1.110 890 S CA 0.459 58.690 58.200 0.051 0.000 1.034 890 S CB 0.680 63.911 63.200 0.051 0.000 1.010 890 S HN 2.642 nan 8.310 nan 0.000 0.482 891 Y N 0.521 120.844 120.300 0.038 0.000 3.059 891 Y HA 0.150 4.569 4.550 -0.218 0.000 0.171 891 Y C 1.334 177.243 175.900 0.015 0.000 1.717 891 Y CA 0.336 58.451 58.100 0.026 0.000 1.069 891 Y CB -2.050 36.427 38.460 0.028 0.000 1.470 891 Y HN 2.698 nan 8.280 nan 0.000 0.414 898 L N 3.804 125.104 121.223 0.127 0.000 2.326 898 L HA 0.745 4.954 4.340 -0.218 0.000 0.278 898 L C -0.188 176.813 176.870 0.219 0.000 1.092 898 L CA -0.202 54.703 54.840 0.109 0.000 0.810 898 L CB 1.453 43.545 42.059 0.056 0.000 1.153 898 L HN 0.350 nan 8.230 nan 0.000 0.439 899 R N 4.102 124.658 120.500 0.093 0.000 2.561 899 R HA 0.656 4.865 4.340 -0.218 0.000 0.297 899 R C -1.124 175.176 176.300 0.001 0.000 0.969 899 R CA -0.827 55.354 56.100 0.135 0.000 0.879 899 R CB 1.552 31.899 30.300 0.077 0.000 1.178 899 R HN 0.658 nan 8.270 nan 0.000 0.445 900 L N 2.234 123.514 121.223 0.095 0.000 2.275 900 L HA 0.645 4.855 4.340 -0.218 0.000 0.288 900 L C -0.653 176.165 176.870 -0.088 0.000 1.046 900 L CA -0.072 54.761 54.840 -0.011 0.000 0.805 900 L CB 1.682 43.824 42.059 0.137 0.000 1.193 900 L HN 0.520 nan 8.230 nan 0.000 0.426 901 V N 6.635 126.376 119.914 -0.288 0.000 2.347 901 V HA 0.529 4.519 4.120 -0.218 0.000 0.280 901 V C 0.185 176.025 176.094 -0.422 0.000 1.021 901 V CA -0.498 61.520 62.300 -0.471 0.000 0.847 901 V CB 1.147 32.374 31.823 -0.993 0.000 0.990 901 V HN 0.747 nan 8.190 nan 0.000 0.444 902 M N 3.157 122.612 119.600 -0.242 0.000 2.662 902 M HA 0.477 4.827 4.480 -0.218 0.000 0.310 902 M C 0.086 176.326 176.300 -0.100 0.000 1.204 902 M CA -0.841 54.373 55.300 -0.142 0.000 0.891 902 M CB 2.063 34.648 32.600 -0.026 0.000 1.732 902 M HN 0.874 nan 8.290 nan 0.000 0.467 903 E N 0.879 121.044 120.200 -0.059 0.000 2.413 903 E HA 0.028 4.248 4.350 -0.218 0.000 0.263 903 E C -1.435 175.199 176.600 0.056 0.000 1.015 903 E CA -0.092 56.302 56.400 -0.011 0.000 0.916 903 E CB 0.451 30.134 29.700 -0.027 0.000 0.947 903 E HN 0.477 nan 8.360 nan 0.000 0.440 904 Y N 3.812 124.077 120.300 -0.058 0.000 2.327 904 Y HA 0.317 4.734 4.550 -0.222 0.000 0.336 904 Y C -1.063 174.807 175.900 -0.051 0.000 1.035 904 Y CA -1.223 56.847 58.100 -0.049 0.000 1.165 904 Y CB 0.720 39.157 38.460 -0.039 0.000 1.181 904 Y HN 0.502 nan 8.280 nan 0.000 0.494 905 L N 9.996 130.913 121.223 -0.510 0.000 2.301 905 L HA 0.340 4.549 4.340 -0.218 0.000 0.278 905 L C -1.620 174.780 176.870 -0.783 0.000 1.022 905 L CA -1.688 52.834 54.840 -0.531 0.000 0.854 905 L CB 1.605 43.492 42.059 -0.287 0.000 1.226 905 L HN 0.588 nan 8.230 nan 0.000 0.429 906 P HA -0.020 nan 4.420 nan 0.000 0.233 906 P C 1.001 178.173 177.300 -0.213 0.000 1.167 906 P CA 0.530 63.240 63.100 -0.651 0.000 0.770 906 P CB 0.501 31.976 31.700 -0.375 0.000 0.837 907 S N -0.774 114.819 115.700 -0.179 0.000 2.607 907 S HA 0.310 4.650 4.470 -0.218 0.000 0.224 907 S C 1.293 175.899 174.600 0.010 0.000 0.969 907 S CA 0.661 58.842 58.200 -0.033 0.000 0.927 907 S CB -0.650 62.514 63.200 -0.060 0.000 0.772 907 S HN 0.534 nan 8.310 nan 0.000 0.533 908 G N 0.855 109.619 108.800 -0.060 0.000 2.693 908 G HA2 -0.273 3.556 3.960 -0.218 0.000 0.226 908 G HA3 -0.273 3.556 3.960 -0.218 0.000 0.226 908 G C 0.165 175.035 174.900 -0.051 0.000 1.354 908 G CA -0.629 44.457 45.100 -0.023 0.000 0.873 908 G HN 1.021 nan 8.290 nan 0.000 0.562 909 C N -0.784 118.499 119.300 -0.029 0.000 2.604 909 C HA 0.675 5.005 4.460 -0.218 0.000 0.396 909 C C 2.153 177.138 174.990 -0.008 0.000 1.282 909 C CA 0.043 59.033 59.018 -0.046 0.000 2.292 909 C CB 0.643 28.350 27.740 -0.055 0.000 2.633 909 C HN 1.419 nan 8.230 nan 0.000 0.620 910 L N 1.644 122.836 121.223 -0.051 0.000 2.131 910 L HA -0.040 4.169 4.340 -0.218 0.000 0.210 910 L C 2.867 179.785 176.870 0.080 0.000 1.092 910 L CA 1.809 56.623 54.840 -0.043 0.000 0.759 910 L CB -1.180 40.801 42.059 -0.129 0.000 0.903 910 L HN 0.942 nan 8.230 nan 0.000 0.435 911 R N -0.478 120.063 120.500 0.068 0.000 2.080 911 R HA -0.190 4.019 4.340 -0.218 0.000 0.236 911 R C 1.785 178.153 176.300 0.113 0.000 1.137 911 R CA 2.133 58.292 56.100 0.098 0.000 0.943 911 R CB -0.350 30.000 30.300 0.083 0.000 0.846 911 R HN 0.400 nan 8.270 nan 0.000 0.431 912 D N -0.249 120.212 120.400 0.102 0.000 2.144 912 D HA -0.153 4.356 4.640 -0.218 0.000 0.200 912 D C 1.596 177.969 176.300 0.121 0.000 0.978 912 D CA 0.907 54.961 54.000 0.090 0.000 0.833 912 D CB -0.398 40.445 40.800 0.072 0.000 0.961 912 D HN 0.207 nan 8.370 nan 0.000 0.470 913 F N 1.285 121.262 119.950 0.045 0.000 2.102 913 F HA -0.139 4.259 4.527 -0.215 0.000 0.298 913 F C 2.103 178.014 175.800 0.185 0.000 1.105 913 F CA 1.162 59.249 58.000 0.145 0.000 1.239 913 F CB -0.157 38.908 39.000 0.108 0.000 0.991 913 F HN -0.119 nan 8.300 nan 0.000 0.474 914 L N -0.255 121.160 121.223 0.321 0.000 2.046 914 L HA -0.251 3.958 4.340 -0.218 0.000 0.208 914 L C 2.505 179.463 176.870 0.146 0.000 1.077 914 L CA 1.525 56.535 54.840 0.284 0.000 0.747 914 L CB -0.889 41.333 42.059 0.271 0.000 0.896 914 L HN 0.196 nan 8.230 nan 0.000 0.432 915 Q N -0.501 119.345 119.800 0.076 0.000 2.096 915 Q HA -0.250 3.960 4.340 -0.218 0.000 0.204 915 Q C 2.368 178.300 176.000 -0.114 0.000 0.982 915 Q CA 1.628 57.435 55.803 0.007 0.000 0.850 915 Q CB -0.141 28.605 28.738 0.013 0.000 0.901 915 Q HN 0.351 nan 8.270 nan 0.000 0.422 916 R N -0.284 120.074 120.500 -0.237 0.000 2.073 916 R HA -0.102 4.108 4.340 -0.218 0.000 0.229 916 R C 0.704 176.620 176.300 -0.640 0.000 1.120 916 R CA 1.357 57.168 56.100 -0.481 0.000 0.967 916 R CB 0.133 30.020 30.300 -0.689 0.000 0.862 916 R HN 0.385 nan 8.270 nan 0.000 0.436 917 H N -1.158 117.752 119.070 -0.267 0.000 2.505 917 H HA 0.201 4.626 4.556 -0.218 0.000 0.286 917 H C 1.284 176.498 175.328 -0.188 0.000 1.072 917 H CA -0.272 55.609 56.048 -0.278 0.000 1.141 917 H CB 0.456 29.918 29.762 -0.501 0.000 1.550 917 H HN 0.137 nan 8.280 nan 0.000 0.547 918 R N 1.535 121.947 120.500 -0.147 0.000 2.133 918 R HA -0.255 3.954 4.340 -0.218 0.000 0.245 918 R C 2.079 178.128 176.300 -0.419 0.000 1.137 918 R CA 1.778 57.646 56.100 -0.386 0.000 0.947 918 R CB -0.370 29.668 30.300 -0.438 0.000 0.865 918 R HN 0.388 nan 8.270 nan 0.000 0.437 919 A N 1.256 123.925 122.820 -0.251 0.000 2.076 919 A HA -0.191 3.999 4.320 -0.218 0.000 0.220 919 A C 1.864 179.382 177.584 -0.110 0.000 1.160 919 A CA 1.760 53.692 52.037 -0.175 0.000 0.653 919 A CB -0.393 18.537 19.000 -0.118 0.000 0.801 919 A HN 0.685 nan 8.150 nan 0.000 0.455 920 R N -1.392 119.066 120.500 -0.069 0.000 2.565 920 R HA 0.483 4.693 4.340 -0.218 0.000 0.347 920 R C -0.779 175.536 176.300 0.026 0.000 1.010 920 R CA -0.257 55.833 56.100 -0.017 0.000 1.126 920 R CB -0.203 30.097 30.300 -0.000 0.000 1.331 920 R HN 0.276 nan 8.270 nan 0.000 0.552 921 L N 3.119 124.370 121.223 0.046 0.000 2.276 921 L HA 0.374 4.584 4.340 -0.218 0.000 0.286 921 L C -0.800 176.175 176.870 0.176 0.000 1.024 921 L CA -1.072 53.861 54.840 0.155 0.000 0.826 921 L CB 1.251 43.497 42.059 0.312 0.000 1.211 921 L HN 0.213 nan 8.230 nan 0.000 0.422 922 D N 2.195 122.657 120.400 0.104 0.000 2.466 922 D HA 0.349 4.858 4.640 -0.218 0.000 0.262 922 D C 1.108 177.447 176.300 0.066 0.000 1.177 922 D CA -0.336 53.723 54.000 0.098 0.000 1.035 922 D CB 1.103 41.935 40.800 0.052 0.000 1.105 922 D HN 0.363 nan 8.370 nan 0.000 0.551 923 A N 0.233 123.104 122.820 0.084 0.000 1.917 923 A HA -0.211 3.979 4.320 -0.218 0.000 0.219 923 A C 2.107 179.749 177.584 0.097 0.000 1.182 923 A CA 2.764 54.868 52.037 0.112 0.000 0.633 923 A CB -1.413 17.727 19.000 0.233 0.000 0.819 923 A HN 0.667 nan 8.150 nan 0.000 0.448 924 S N -0.504 115.235 115.700 0.065 0.000 2.383 924 S HA -0.197 4.142 4.470 -0.218 0.000 0.227 924 S C 2.007 176.703 174.600 0.159 0.000 1.026 924 S CA 1.445 59.701 58.200 0.092 0.000 0.981 924 S CB -0.350 62.812 63.200 -0.064 0.000 0.818 924 S HN 0.478 nan 8.310 nan 0.000 0.472 925 R N 1.590 122.092 120.500 0.003 0.000 2.075 925 R HA 0.225 4.435 4.340 -0.218 0.000 0.232 925 R C 2.193 178.196 176.300 -0.494 0.000 1.126 925 R CA 1.412 57.386 56.100 -0.209 0.000 0.963 925 R CB -1.234 28.978 30.300 -0.147 0.000 0.858 925 R HN 0.562 nan 8.270 nan 0.000 0.435 926 L N -0.123 120.931 121.223 -0.282 0.000 2.083 926 L HA -0.131 4.078 4.340 -0.218 0.000 0.209 926 L C 2.256 179.082 176.870 -0.074 0.000 1.083 926 L CA 1.112 55.784 54.840 -0.281 0.000 0.752 926 L CB -0.425 41.197 42.059 -0.729 0.000 0.899 926 L HN 0.180 nan 8.230 nan 0.000 0.433 927 L N -0.825 120.444 121.223 0.077 0.000 2.156 927 L HA -0.200 4.009 4.340 -0.218 0.000 0.208 927 L C 2.495 179.435 176.870 0.116 0.000 1.095 927 L CA 0.452 55.421 54.840 0.216 0.000 0.770 927 L CB -0.367 41.879 42.059 0.311 0.000 0.914 927 L HN 0.235 nan 8.230 nan 0.000 0.439 928 L N -0.853 120.372 121.223 0.004 0.000 2.012 928 L HA -0.245 3.964 4.340 -0.218 0.000 0.210 928 L C 2.478 179.291 176.870 -0.095 0.000 1.073 928 L CA 2.005 56.722 54.840 -0.205 0.000 0.748 928 L CB -0.784 41.108 42.059 -0.278 0.000 0.891 928 L HN 0.113 nan 8.230 nan 0.000 0.431 929 Y N -0.006 120.287 120.300 -0.012 0.000 2.181 929 Y HA -0.165 4.255 4.550 -0.216 0.000 0.288 929 Y C 2.841 178.753 175.900 0.020 0.000 1.146 929 Y CA 1.116 59.209 58.100 -0.011 0.000 1.164 929 Y CB -1.549 36.913 38.460 0.003 0.000 0.982 929 Y HN 0.222 nan 8.280 nan 0.000 0.515 930 S N -0.615 115.227 115.700 0.236 0.000 2.374 930 S HA -0.261 4.078 4.470 -0.218 0.000 0.227 930 S C 2.333 177.094 174.600 0.269 0.000 1.037 930 S CA 1.554 59.933 58.200 0.298 0.000 1.024 930 S CB -0.722 62.652 63.200 0.289 0.000 0.861 930 S HN 0.525 nan 8.310 nan 0.000 0.456 931 S N 1.023 116.775 115.700 0.087 0.000 2.368 931 S HA -0.145 4.194 4.470 -0.218 0.000 0.224 931 S C 1.996 176.451 174.600 -0.242 0.000 1.029 931 S CA 1.169 59.335 58.200 -0.056 0.000 0.988 931 S CB -0.318 62.802 63.200 -0.132 0.000 0.838 931 S HN 0.547 nan 8.310 nan 0.000 0.462 932 Q N 0.130 119.729 119.800 -0.335 0.000 2.046 932 Q HA -0.014 4.195 4.340 -0.218 0.000 0.200 932 Q C 2.239 177.975 176.000 -0.440 0.000 0.975 932 Q CA 1.711 57.066 55.803 -0.746 0.000 0.836 932 Q CB -0.303 28.148 28.738 -0.478 0.000 0.896 932 Q HN 0.585 nan 8.270 nan 0.000 0.428 933 I N 0.186 120.699 120.570 -0.095 0.000 2.163 933 I HA -0.354 3.686 4.170 -0.218 0.000 0.243 933 I C 2.704 178.724 176.117 -0.162 0.000 1.085 933 I CA 0.808 62.113 61.300 0.008 0.000 1.347 933 I CB -0.386 37.753 38.000 0.232 0.000 1.044 933 I HN 0.382 nan 8.210 nan 0.000 0.408 934 C N 0.864 120.037 119.300 -0.211 0.000 2.429 934 C HA -0.178 4.151 4.460 -0.218 0.000 0.277 934 C C 3.166 177.980 174.990 -0.293 0.000 1.262 934 C CA 1.338 60.108 59.018 -0.413 0.000 1.733 934 C CB -0.759 26.817 27.740 -0.273 0.000 2.010 934 C HN 0.371 nan 8.230 nan 0.000 0.483 935 K N -0.090 120.170 120.400 -0.234 0.000 2.057 935 K HA 0.010 4.199 4.320 -0.218 0.000 0.206 935 K C 2.153 178.777 176.600 0.039 0.000 1.050 935 K CA 1.306 57.528 56.287 -0.110 0.000 0.935 935 K CB -1.354 31.026 32.500 -0.201 0.000 0.715 935 K HN 0.806 nan 8.250 nan 0.000 0.439 936 G N 0.385 109.214 108.800 0.049 0.000 2.418 936 G HA2 -0.239 3.591 3.960 -0.218 0.000 0.217 936 G HA3 -0.239 3.591 3.960 -0.218 0.000 0.217 936 G C 1.489 176.418 174.900 0.048 0.000 1.158 936 G CA 1.064 46.272 45.100 0.180 0.000 0.771 936 G HN 0.245 nan 8.290 nan 0.000 0.545 937 M N 0.411 119.850 119.600 -0.269 0.000 2.254 937 M HA 0.073 4.423 4.480 -0.218 0.000 0.265 937 M C 2.204 178.229 176.300 -0.459 0.000 1.066 937 M CA 0.812 55.736 55.300 -0.627 0.000 1.123 937 M CB -0.833 30.777 32.600 -1.650 0.000 1.388 937 M HN 0.487 nan 8.290 nan 0.000 0.425 938 E N -0.507 119.549 120.200 -0.240 0.000 2.072 938 E HA -0.248 3.971 4.350 -0.218 0.000 0.191 938 E C 2.073 178.708 176.600 0.058 0.000 0.985 938 E CA 1.166 57.573 56.400 0.012 0.000 0.801 938 E CB -0.234 29.508 29.700 0.071 0.000 0.750 938 E HN 0.457 nan 8.360 nan 0.000 0.452 939 Y N 0.826 121.127 120.300 0.002 0.000 2.181 939 Y HA -0.219 4.193 4.550 -0.230 0.000 0.288 939 Y C 2.044 177.967 175.900 0.038 0.000 1.146 939 Y CA 1.459 59.581 58.100 0.036 0.000 1.164 939 Y CB -0.340 38.156 38.460 0.060 0.000 0.982 939 Y HN 0.152 nan 8.280 nan 0.000 0.515 940 L N 0.317 121.500 121.223 -0.067 0.000 2.046 940 L HA -0.049 4.160 4.340 -0.218 0.000 0.208 940 L C 2.551 179.371 176.870 -0.083 0.000 1.077 940 L CA 2.239 57.037 54.840 -0.070 0.000 0.747 940 L CB -1.335 40.777 42.059 0.089 0.000 0.896 940 L HN 0.357 nan 8.230 nan 0.000 0.432 941 G N -1.767 107.018 108.800 -0.025 0.000 2.408 941 G HA2 -0.271 3.558 3.960 -0.218 0.000 0.217 941 G HA3 -0.271 3.558 3.960 -0.218 0.000 0.217 941 G C 1.655 176.546 174.900 -0.014 0.000 1.150 941 G CA 0.960 46.082 45.100 0.037 0.000 0.776 941 G HN 0.556 nan 8.290 nan 0.000 0.542 942 S N 0.311 115.967 115.700 -0.073 0.000 2.447 942 S HA 0.011 4.351 4.470 -0.218 0.000 0.233 942 S C 2.020 176.540 174.600 -0.134 0.000 1.006 942 S CA 0.616 58.766 58.200 -0.084 0.000 0.957 942 S CB -0.082 63.071 63.200 -0.078 0.000 0.773 942 S HN 0.199 nan 8.310 nan 0.000 0.507 943 R N 1.090 121.460 120.500 -0.217 0.000 2.317 943 R HA 0.296 4.505 4.340 -0.218 0.000 0.208 943 R C 0.247 176.494 176.300 -0.088 0.000 0.914 943 R CA -0.013 55.971 56.100 -0.193 0.000 1.060 943 R CB -0.841 29.274 30.300 -0.309 0.000 1.015 943 R HN 0.547 nan 8.270 nan 0.000 0.498 944 R N -0.574 119.898 120.500 -0.046 0.000 3.422 944 R HA -0.173 4.036 4.340 -0.218 0.000 0.267 944 R C -0.311 175.998 176.300 0.015 0.000 1.074 944 R CA 0.876 56.977 56.100 0.002 0.000 0.718 944 R CB -2.762 27.541 30.300 0.006 0.000 1.157 944 R HN 0.288 nan 8.270 nan 0.000 0.440 945 C N 0.195 119.504 119.300 0.016 0.000 2.417 945 C HA 0.663 4.992 4.460 -0.218 0.000 0.324 945 C C 0.460 175.495 174.990 0.076 0.000 1.240 945 C CA -0.559 58.481 59.018 0.037 0.000 1.632 945 C CB 1.483 29.251 27.740 0.047 0.000 2.241 945 C HN 0.261 nan 8.230 nan 0.000 0.499 946 V N 7.062 127.011 119.914 0.058 0.000 2.370 946 V HA 0.286 4.276 4.120 -0.218 0.000 0.283 946 V C 1.190 177.311 176.094 0.045 0.000 1.023 946 V CA -0.168 62.185 62.300 0.089 0.000 0.857 946 V CB 1.039 32.918 31.823 0.094 0.000 0.985 946 V HN 1.049 nan 8.190 nan 0.000 0.443 947 H N 5.387 124.451 119.070 -0.010 0.000 2.326 947 H HA -0.012 4.419 4.556 -0.208 0.000 0.301 947 H C 1.481 176.739 175.328 -0.116 0.000 1.081 947 H CA 2.033 58.003 56.048 -0.129 0.000 1.334 947 H CB 0.357 30.016 29.762 -0.173 0.000 1.385 947 H HN 0.720 nan 8.280 nan 0.000 0.504 948 R N -0.689 119.898 120.500 0.144 0.000 3.785 948 R HA -0.169 4.041 4.340 -0.218 0.000 0.476 948 R C -0.513 175.944 176.300 0.261 0.000 0.905 948 R CA 1.201 57.343 56.100 0.070 0.000 1.412 948 R CB -1.567 28.563 30.300 -0.284 0.000 2.077 948 R HN 0.351 nan 8.270 nan 0.000 0.504 949 D N 0.421 121.102 120.400 0.469 0.000 3.078 949 D HA 0.240 4.749 4.640 -0.218 0.000 0.363 949 D C -0.549 175.941 176.300 0.315 0.000 1.391 949 D CA -0.196 54.048 54.000 0.406 0.000 0.754 949 D CB 0.261 41.194 40.800 0.222 0.000 1.238 949 D HN 0.078 nan 8.370 nan 0.000 0.500 950 L N 1.420 122.780 121.223 0.228 0.000 2.534 950 L HA 0.476 4.686 4.340 -0.218 0.000 0.271 950 L C 0.297 177.316 176.870 0.249 0.000 1.178 950 L CA 0.295 55.183 54.840 0.080 0.000 0.907 950 L CB 0.520 42.698 42.059 0.198 0.000 1.164 950 L HN 0.260 nan 8.230 nan 0.000 0.482 951 A N 2.879 125.780 122.820 0.136 0.000 2.605 951 A HA 0.640 4.829 4.320 -0.218 0.000 0.294 951 A C 0.304 177.958 177.584 0.116 0.000 1.062 951 A CA 0.023 52.150 52.037 0.149 0.000 0.682 951 A CB 1.005 19.851 19.000 -0.256 0.000 1.278 951 A HN 0.720 nan 8.150 nan 0.000 0.410 952 A N 0.685 123.619 122.820 0.190 0.000 1.978 952 A HA -0.141 4.048 4.320 -0.218 0.000 0.220 952 A C 2.003 179.611 177.584 0.040 0.000 1.170 952 A CA 2.013 54.120 52.037 0.115 0.000 0.636 952 A CB -0.488 18.606 19.000 0.155 0.000 0.810 952 A HN 0.865 nan 8.150 nan 0.000 0.448 953 R N -0.151 120.356 120.500 0.011 0.000 2.127 953 R HA -0.143 4.066 4.340 -0.218 0.000 0.238 953 R C 0.324 176.577 176.300 -0.079 0.000 1.134 953 R CA 1.633 57.705 56.100 -0.046 0.000 0.975 953 R CB -0.212 30.038 30.300 -0.085 0.000 0.865 953 R HN 0.485 nan 8.270 nan 0.000 0.447 954 N N 0.159 118.825 118.700 -0.057 0.000 2.276 954 N HA 0.092 4.702 4.740 -0.218 0.000 0.212 954 N C -0.667 174.823 175.510 -0.032 0.000 1.127 954 N CA 0.271 53.294 53.050 -0.044 0.000 0.834 954 N CB 0.571 39.060 38.487 0.004 0.000 1.014 954 N HN 0.097 nan 8.380 nan 0.000 0.491 955 I N 1.309 121.854 120.570 -0.040 0.000 2.433 955 I HA 0.357 4.396 4.170 -0.218 0.000 0.292 955 I C 0.134 176.201 176.117 -0.084 0.000 1.001 955 I CA -0.644 60.628 61.300 -0.046 0.000 1.119 955 I CB 1.550 39.525 38.000 -0.041 0.000 1.289 955 I HN -0.214 nan 8.210 nan 0.000 0.438 956 L N 5.521 126.688 121.223 -0.092 0.000 2.331 956 L HA 0.552 4.761 4.340 -0.218 0.000 0.275 956 L C -0.318 176.421 176.870 -0.218 0.000 1.022 956 L CA -1.038 53.720 54.840 -0.138 0.000 0.812 956 L CB 2.266 44.259 42.059 -0.110 0.000 1.257 956 L HN 0.201 nan 8.230 nan 0.000 0.435 957 V N 1.922 121.665 119.914 -0.284 0.000 2.364 957 V HA 0.081 4.071 4.120 -0.218 0.000 0.272 957 V C 0.712 176.611 176.094 -0.325 0.000 1.036 957 V CA -0.240 61.814 62.300 -0.409 0.000 0.880 957 V CB 1.210 32.630 31.823 -0.670 0.000 0.991 957 V HN 0.850 nan 8.190 nan 0.000 0.460 958 E N 4.644 124.654 120.200 -0.317 0.000 2.060 958 E HA 0.012 4.231 4.350 -0.218 0.000 0.189 958 E C 0.841 177.322 176.600 -0.199 0.000 0.974 958 E CA 1.129 57.346 56.400 -0.305 0.000 0.808 958 E CB 0.363 29.746 29.700 -0.529 0.000 0.768 958 E HN 0.826 nan 8.360 nan 0.000 0.453 959 S N -1.774 113.840 115.700 -0.144 0.000 2.672 959 S HA 0.287 4.626 4.470 -0.218 0.000 0.271 959 S C 0.532 175.100 174.600 -0.053 0.000 1.171 959 S CA -0.648 57.515 58.200 -0.061 0.000 0.817 959 S CB 0.821 64.033 63.200 0.021 0.000 1.150 959 S HN 0.040 nan 8.310 nan 0.000 0.478 960 E N 0.550 120.773 120.200 0.038 0.000 2.130 960 E HA -0.149 4.070 4.350 -0.218 0.000 0.196 960 E C 1.369 178.110 176.600 0.235 0.000 0.998 960 E CA 1.695 58.184 56.400 0.149 0.000 0.806 960 E CB -0.263 29.535 29.700 0.164 0.000 0.738 960 E HN 0.752 nan 8.360 nan 0.000 0.459 961 A N 0.006 122.938 122.820 0.188 0.000 2.594 961 A HA 0.127 4.316 4.320 -0.218 0.000 0.287 961 A C -0.169 177.562 177.584 0.245 0.000 1.227 961 A CA -0.241 51.909 52.037 0.188 0.000 0.952 961 A CB -0.013 19.045 19.000 0.096 0.000 1.161 961 A HN 0.215 nan 8.150 nan 0.000 0.524 962 H N -0.392 118.752 119.070 0.123 0.000 3.149 962 H HA 0.486 4.912 4.556 -0.218 0.000 0.334 962 H C -1.394 173.937 175.328 0.005 0.000 1.000 962 H CA -0.652 55.456 56.048 0.100 0.000 1.415 962 H CB 1.860 31.658 29.762 0.060 0.000 1.819 962 H HN 0.254 nan 8.280 nan 0.000 0.486 963 V N 1.881 121.963 119.914 0.280 0.000 3.019 963 V HA 0.686 4.675 4.120 -0.218 0.000 0.317 963 V C -0.814 175.360 176.094 0.133 0.000 1.094 963 V CA -0.866 61.434 62.300 -0.000 0.000 1.000 963 V CB 2.210 33.932 31.823 -0.167 0.000 1.060 963 V HN 0.680 nan 8.190 nan 0.000 0.443 964 K N 2.346 122.753 120.400 0.012 0.000 2.501 964 K HA 0.605 4.795 4.320 -0.218 0.000 0.252 964 K C -1.293 175.355 176.600 0.080 0.000 0.934 964 K CA -0.724 55.611 56.287 0.080 0.000 0.797 964 K CB 2.739 35.227 32.500 -0.019 0.000 1.270 964 K HN 0.692 nan 8.250 nan 0.000 0.431 965 I N 2.439 123.099 120.570 0.150 0.000 2.556 965 I HA 0.140 4.179 4.170 -0.218 0.000 0.284 965 I C 0.409 176.697 176.117 0.286 0.000 1.114 965 I CA 0.330 61.720 61.300 0.149 0.000 1.418 965 I CB 0.858 38.947 38.000 0.148 0.000 1.394 965 I HN 0.694 nan 8.210 nan 0.000 0.552 966 A N 4.132 127.082 122.820 0.217 0.000 2.486 966 A HA 0.599 4.789 4.320 -0.218 0.000 0.277 966 A C -0.487 177.248 177.584 0.251 0.000 1.282 966 A CA -0.479 51.733 52.037 0.291 0.000 0.784 966 A CB 0.938 20.012 19.000 0.122 0.000 1.350 966 A HN 0.715 nan 8.150 nan 0.000 0.454 967 D N -1.845 118.700 120.400 0.240 0.000 3.763 967 D HA -0.157 4.352 4.640 -0.218 0.000 0.232 967 D C -0.814 175.453 176.300 -0.056 0.000 1.108 967 D CA 0.674 54.756 54.000 0.137 0.000 1.117 967 D CB -1.237 39.600 40.800 0.062 0.000 0.846 967 D HN 0.409 nan 8.370 nan 0.000 0.405 968 F N 0.770 120.700 119.950 -0.034 0.000 2.668 968 F HA 0.371 4.790 4.527 -0.180 0.000 0.297 968 F C 2.266 177.998 175.800 -0.114 0.000 1.124 968 F CA 0.200 58.107 58.000 -0.155 0.000 1.353 968 F CB 0.520 39.480 39.000 -0.067 0.000 0.992 968 F HN 0.393 nan 8.300 nan 0.000 0.524 969 G N -0.027 108.789 108.800 0.027 0.000 2.470 969 G HA2 -0.171 3.658 3.960 -0.218 0.000 0.220 969 G HA3 -0.171 3.658 3.960 -0.218 0.000 0.220 969 G C 1.463 176.328 174.900 -0.058 0.000 1.121 969 G CA 0.731 45.841 45.100 0.017 0.000 0.766 969 G HN 0.416 nan 8.290 nan 0.000 0.553 970 L N 0.054 121.188 121.223 -0.149 0.000 2.664 970 L HA 0.393 4.602 4.340 -0.218 0.000 0.233 970 L C 1.599 178.312 176.870 -0.262 0.000 1.113 970 L CA -0.370 54.355 54.840 -0.191 0.000 0.896 970 L CB 0.202 42.158 42.059 -0.172 0.000 1.163 970 L HN 0.167 nan 8.230 nan 0.000 0.497 971 A N 1.256 123.920 122.820 -0.261 0.000 2.531 971 A HA 0.283 4.473 4.320 -0.218 0.000 0.236 971 A C -0.009 177.456 177.584 -0.199 0.000 1.062 971 A CA 0.489 52.397 52.037 -0.215 0.000 0.760 971 A CB 0.166 19.144 19.000 -0.037 0.000 0.995 971 A HN 0.054 nan 8.150 nan 0.000 0.501 972 K N 1.892 122.141 120.400 -0.252 0.000 2.422 972 K HA 0.483 4.673 4.320 -0.218 0.000 0.251 972 K C -1.119 175.366 176.600 -0.191 0.000 0.933 972 K CA -0.463 55.596 56.287 -0.379 0.000 0.798 972 K CB 1.951 33.883 32.500 -0.946 0.000 1.238 972 K HN 0.644 nan 8.250 nan 0.000 0.428 973 L N 3.309 124.467 121.223 -0.108 0.000 2.305 973 L HA 0.349 4.558 4.340 -0.218 0.000 0.281 973 L C 0.389 177.315 176.870 0.093 0.000 1.085 973 L CA -0.789 54.050 54.840 -0.002 0.000 0.813 973 L CB 0.485 42.549 42.059 0.009 0.000 1.157 973 L HN 0.345 nan 8.230 nan 0.000 0.436 974 L N 4.715 125.998 121.223 0.100 0.000 2.467 974 L HA 0.163 4.373 4.340 -0.218 0.000 0.270 974 L C -1.849 175.078 176.870 0.095 0.000 1.205 974 L CA -1.577 53.352 54.840 0.147 0.000 0.828 974 L CB 0.075 42.187 42.059 0.088 0.000 1.101 974 L HN 0.387 nan 8.230 nan 0.000 0.479 975 P HA 0.014 nan 4.420 nan 0.000 0.269 975 P C 0.850 178.134 177.300 -0.026 0.000 1.215 975 P CA -0.216 62.868 63.100 -0.026 0.000 0.780 975 P CB 0.514 32.142 31.700 -0.121 0.000 0.898 976 L N 2.044 123.254 121.223 -0.022 0.000 2.191 976 L HA -0.142 4.068 4.340 -0.218 0.000 0.212 976 L C 1.617 178.473 176.870 -0.024 0.000 1.103 976 L CA 2.604 57.434 54.840 -0.016 0.000 0.769 976 L CB -1.739 40.312 42.059 -0.013 0.000 0.908 976 L HN 0.601 nan 8.230 nan 0.000 0.438 977 D N -2.267 118.108 120.400 -0.041 0.000 2.395 977 D HA 0.170 4.680 4.640 -0.218 0.000 0.213 977 D C 0.055 176.316 176.300 -0.065 0.000 1.110 977 D CA 0.356 54.331 54.000 -0.042 0.000 0.835 977 D CB 0.187 40.964 40.800 -0.040 0.000 0.965 977 D HN 0.381 nan 8.370 nan 0.000 0.505 978 K N 0.024 120.363 120.400 -0.102 0.000 2.426 978 K HA 0.305 4.494 4.320 -0.218 0.000 0.251 978 K C -0.671 175.865 176.600 -0.106 0.000 0.941 978 K CA -0.672 55.508 56.287 -0.179 0.000 0.808 978 K CB 2.018 34.252 32.500 -0.443 0.000 1.265 978 K HN -0.106 nan 8.250 nan 0.000 0.432 979 D N 0.747 121.135 120.400 -0.020 0.000 2.368 979 D HA 0.151 4.660 4.640 -0.218 0.000 0.218 979 D C -0.112 176.295 176.300 0.178 0.000 1.112 979 D CA 0.495 54.546 54.000 0.085 0.000 0.834 979 D CB 0.036 40.907 40.800 0.118 0.000 0.953 979 D HN 0.585 nan 8.370 nan 0.000 0.505 980 Y N -1.989 118.362 120.300 0.085 0.000 2.588 980 Y HA 0.608 5.028 4.550 -0.216 0.000 0.343 980 Y C -1.861 174.135 175.900 0.161 0.000 1.065 980 Y CA -1.735 56.435 58.100 0.117 0.000 1.038 980 Y CB 1.004 39.503 38.460 0.066 0.000 1.297 980 Y HN -0.212 nan 8.280 nan 0.000 0.467 981 Y N 1.779 122.204 120.300 0.208 0.000 2.373 981 Y HA 0.676 5.101 4.550 -0.207 0.000 0.336 981 Y C -1.519 174.554 175.900 0.289 0.000 0.979 981 Y CA -1.397 56.786 58.100 0.138 0.000 1.080 981 Y CB 2.008 40.530 38.460 0.102 0.000 1.190 981 Y HN 0.694 nan 8.280 nan 0.000 0.446 982 V N 6.871 126.891 119.914 0.176 0.000 2.364 982 V HA 0.357 4.346 4.120 -0.218 0.000 0.272 982 V C -0.584 175.676 176.094 0.276 0.000 1.036 982 V CA -0.843 61.611 62.300 0.256 0.000 0.880 982 V CB 0.974 32.891 31.823 0.156 0.000 0.991 982 V HN 0.555 nan 8.190 nan 0.000 0.460 983 V N 6.743 126.905 119.914 0.414 0.000 2.333 983 V HA 0.478 4.468 4.120 -0.218 0.000 0.274 983 V C 0.239 176.463 176.094 0.216 0.000 1.028 983 V CA -0.678 61.818 62.300 0.325 0.000 0.851 983 V CB 1.269 33.201 31.823 0.182 0.000 1.000 983 V HN 0.735 nan 8.190 nan 0.000 0.456 984 R N 3.792 124.381 120.500 0.148 0.000 2.575 984 R HA 0.605 4.814 4.340 -0.218 0.000 0.281 984 R C 0.040 176.387 176.300 0.079 0.000 1.272 984 R CA -0.051 56.109 56.100 0.100 0.000 1.417 984 R CB 1.056 31.398 30.300 0.070 0.000 1.121 984 R HN 0.870 nan 8.270 nan 0.000 0.583 985 E N 2.229 122.474 120.200 0.075 0.000 2.293 985 E HA 0.586 4.805 4.350 -0.218 0.000 0.270 985 E C -2.336 174.287 176.600 0.039 0.000 0.879 985 E CA -1.702 54.728 56.400 0.049 0.000 0.756 985 E CB 1.470 31.192 29.700 0.036 0.000 1.208 985 E HN 0.243 nan 8.360 nan 0.000 0.428 986 P HA 0.742 nan 4.420 nan 0.000 0.274 986 P C 0.531 177.836 177.300 0.008 0.000 1.246 986 P CA 0.675 63.784 63.100 0.016 0.000 0.795 986 P CB 1.019 32.724 31.700 0.008 0.000 1.006 987 G N 0.048 108.849 108.800 0.003 0.000 2.423 987 G HA2 -0.032 3.798 3.960 -0.218 0.000 0.684 987 G HA3 -0.032 3.798 3.960 -0.218 0.000 0.684 987 G C -1.384 173.512 174.900 -0.008 0.000 1.309 987 G CA -0.950 44.145 45.100 -0.007 0.000 0.950 987 G HN 0.657 nan 8.290 nan 0.000 0.587 988 Q N -0.335 119.452 119.800 -0.022 0.000 2.299 988 Q HA 0.620 4.829 4.340 -0.218 0.000 0.246 988 Q C -0.011 175.956 176.000 -0.054 0.000 0.935 988 Q CA -0.194 55.587 55.803 -0.036 0.000 0.887 988 Q CB 1.420 30.135 28.738 -0.037 0.000 1.223 988 Q HN 0.469 nan 8.270 nan 0.000 0.439 989 S N 2.034 117.677 115.700 -0.096 0.000 2.532 989 S HA 0.450 4.790 4.470 -0.218 0.000 0.301 989 S C -2.335 172.075 174.600 -0.317 0.000 1.083 989 S CA -1.233 56.844 58.200 -0.204 0.000 1.025 989 S CB 1.282 64.374 63.200 -0.180 0.000 1.056 989 S HN 0.463 nan 8.310 nan 0.000 0.494 990 P HA 0.224 nan 4.420 nan 0.000 0.238 990 P C 0.919 178.023 177.300 -0.327 0.000 1.794 990 P CA -0.296 62.645 63.100 -0.267 0.000 1.088 990 P CB -0.739 30.812 31.700 -0.247 0.000 1.923 991 I N -3.105 117.229 120.570 -0.392 0.000 2.399 991 I HA -0.230 3.809 4.170 -0.218 0.000 0.254 991 I C 0.916 176.838 176.117 -0.326 0.000 1.146 991 I CA 1.487 62.516 61.300 -0.451 0.000 1.412 991 I CB -0.941 36.709 38.000 -0.584 0.000 1.076 991 I HN -0.122 nan 8.210 nan 0.000 0.432 992 F N -0.201 119.858 119.950 0.183 0.000 2.802 992 F HA 0.090 4.487 4.527 -0.218 0.000 0.300 992 F C 1.859 177.766 175.800 0.178 0.000 1.168 992 F CA 0.420 58.507 58.000 0.145 0.000 1.433 992 F CB -0.415 38.710 39.000 0.207 0.000 1.115 992 F HN 0.230 nan 8.300 nan 0.000 0.582 993 W N -2.031 119.459 121.300 0.316 0.000 3.103 993 W HA 0.119 4.650 4.660 -0.214 0.000 0.325 993 W C -0.126 176.770 176.519 0.627 0.000 1.170 993 W CA -0.078 57.536 57.345 0.448 0.000 1.712 993 W CB 0.170 29.858 29.460 0.379 0.000 1.068 993 W HN -0.223 nan 8.180 nan 0.000 0.592 994 Y N 1.185 121.681 120.300 0.327 0.000 2.310 994 Y HA 0.450 4.868 4.550 -0.220 0.000 0.326 994 Y C 0.803 176.431 175.900 -0.453 0.000 1.151 994 Y CA -1.735 56.398 58.100 0.055 0.000 1.195 994 Y CB 0.349 38.806 38.460 -0.005 0.000 1.210 994 Y HN -0.249 nan 8.280 nan 0.000 0.483 995 A N 6.103 128.499 122.820 -0.706 0.000 2.425 995 A HA 0.240 4.429 4.320 -0.218 0.000 0.242 995 A C -1.425 175.595 177.584 -0.939 0.000 1.077 995 A CA -1.056 50.122 52.037 -1.433 0.000 0.781 995 A CB -0.151 18.393 19.000 -0.760 0.000 1.020 995 A HN 0.595 nan 8.150 nan 0.000 0.494 996 P HA -0.202 nan 4.420 nan 0.000 0.218 996 P C 1.036 178.106 177.300 -0.383 0.000 1.149 996 P CA 1.575 64.360 63.100 -0.526 0.000 0.817 996 P CB 0.052 31.508 31.700 -0.406 0.000 0.785 997 E N 0.214 120.180 120.200 -0.390 0.000 2.274 997 E HA -0.071 4.149 4.350 -0.218 0.000 0.194 997 E C 1.600 177.961 176.600 -0.399 0.000 0.996 997 E CA 1.046 57.252 56.400 -0.324 0.000 0.840 997 E CB -0.929 28.603 29.700 -0.280 0.000 0.772 997 E HN 0.173 nan 8.360 nan 0.000 0.491 998 S N 1.225 116.596 115.700 -0.549 0.000 2.377 998 S HA 0.074 4.414 4.470 -0.218 0.000 0.223 998 S C 2.163 176.554 174.600 -0.349 0.000 1.030 998 S CA 0.602 58.338 58.200 -0.774 0.000 0.970 998 S CB -0.218 62.277 63.200 -1.175 0.000 0.830 998 S HN 0.175 nan 8.310 nan 0.000 0.473 999 L N 1.778 122.859 121.223 -0.237 0.000 2.017 999 L HA -0.125 4.084 4.340 -0.218 0.000 0.208 999 L C 2.804 179.600 176.870 -0.123 0.000 1.073 999 L CA 1.586 56.352 54.840 -0.124 0.000 0.745 999 L CB -0.726 41.226 42.059 -0.179 0.000 0.894 999 L HN 0.444 nan 8.230 nan 0.000 0.432 1000 S N -1.907 113.697 115.700 -0.160 0.000 2.388 1000 S HA -0.065 4.274 4.470 -0.218 0.000 0.223 1000 S C 1.193 175.733 174.600 -0.101 0.000 1.034 1000 S CA 0.790 58.916 58.200 -0.123 0.000 0.963 1000 S CB 0.013 63.135 63.200 -0.131 0.000 0.827 1000 S HN 0.376 nan 8.310 nan 0.000 0.481 1001 D N 1.142 121.465 120.400 -0.128 0.000 2.540 1001 D HA 0.244 4.754 4.640 -0.218 0.000 0.229 1001 D C -0.490 175.769 176.300 -0.069 0.000 1.250 1001 D CA -0.131 53.814 54.000 -0.092 0.000 0.817 1001 D CB 0.148 40.881 40.800 -0.111 0.000 1.060 1001 D HN 0.269 nan 8.370 nan 0.000 0.508 1002 N N 1.003 119.649 118.700 -0.090 0.000 2.725 1002 N HA -0.191 4.418 4.740 -0.218 0.000 0.249 1002 N C -0.140 175.364 175.510 -0.010 0.000 1.103 1002 N CA 0.585 53.644 53.050 0.015 0.000 0.707 1002 N CB -1.476 37.124 38.487 0.188 0.000 1.043 1002 N HN 0.435 nan 8.380 nan 0.000 0.553 1003 I N 0.726 121.142 120.570 -0.258 0.000 2.371 1003 I HA 0.281 4.321 4.170 -0.218 0.000 0.290 1003 I C 0.231 176.089 176.117 -0.431 0.000 1.028 1003 I CA -0.125 61.084 61.300 -0.151 0.000 1.345 1003 I CB 0.314 38.194 38.000 -0.200 0.000 1.407 1003 I HN -0.133 nan 8.210 nan 0.000 0.501 1004 F N 4.237 124.248 119.950 0.102 0.000 2.551 1004 F HA 0.659 5.061 4.527 -0.208 0.000 0.316 1004 F C 0.283 176.170 175.800 0.145 0.000 1.089 1004 F CA -0.371 57.666 58.000 0.062 0.000 0.915 1004 F CB 2.150 41.165 39.000 0.025 0.000 1.186 1004 F HN 0.496 nan 8.300 nan 0.000 0.456 1005 S N 1.188 117.052 115.700 0.274 0.000 2.661 1005 S HA 0.481 4.820 4.470 -0.218 0.000 0.268 1005 S C 0.210 174.938 174.600 0.214 0.000 1.162 1005 S CA -1.122 57.218 58.200 0.233 0.000 0.817 1005 S CB 1.712 65.030 63.200 0.196 0.000 1.141 1005 S HN 0.614 nan 8.310 nan 0.000 0.477 1006 R N 0.126 120.744 120.500 0.196 0.000 2.152 1006 R HA -0.002 4.207 4.340 -0.218 0.000 0.232 1006 R C 1.726 178.141 176.300 0.191 0.000 1.117 1006 R CA 1.387 57.624 56.100 0.228 0.000 0.981 1006 R CB -0.282 30.138 30.300 0.201 0.000 0.870 1006 R HN 0.527 nan 8.270 nan 0.000 0.451 1007 Q N -0.151 119.723 119.800 0.123 0.000 2.311 1007 Q HA -0.034 4.175 4.340 -0.218 0.000 0.203 1007 Q C 2.087 178.172 176.000 0.143 0.000 0.954 1007 Q CA 1.546 57.396 55.803 0.078 0.000 0.885 1007 Q CB 0.178 28.950 28.738 0.057 0.000 0.963 1007 Q HN 0.361 nan 8.270 nan 0.000 0.471 1008 S N 0.243 116.031 115.700 0.148 0.000 2.436 1008 S HA -0.080 4.260 4.470 -0.218 0.000 0.228 1008 S C 1.324 176.100 174.600 0.292 0.000 1.014 1008 S CA 0.784 59.071 58.200 0.146 0.000 0.950 1008 S CB 0.012 63.197 63.200 -0.024 0.000 0.784 1008 S HN 0.083 nan 8.310 nan 0.000 0.504 1009 D N 1.664 122.259 120.400 0.324 0.000 2.178 1009 D HA -0.002 4.507 4.640 -0.218 0.000 0.202 1009 D C 2.008 178.636 176.300 0.547 0.000 0.974 1009 D CA 0.726 54.996 54.000 0.450 0.000 0.841 1009 D CB -0.370 40.720 40.800 0.483 0.000 0.953 1009 D HN 0.323 nan 8.370 nan 0.000 0.478 1010 V N 0.715 120.786 119.914 0.261 0.000 2.358 1010 V HA -0.185 3.805 4.120 -0.218 0.000 0.246 1010 V C 2.161 178.436 176.094 0.302 0.000 1.047 1010 V CA 1.167 63.462 62.300 -0.008 0.000 1.035 1010 V CB -0.444 31.174 31.823 -0.342 0.000 0.658 1010 V HN 0.398 nan 8.190 nan 0.000 0.452 1011 W N 1.216 122.640 121.300 0.206 0.000 2.333 1011 W HA -0.222 4.306 4.660 -0.220 0.000 0.316 1011 W C 2.492 179.281 176.519 0.451 0.000 1.215 1011 W CA 2.254 59.798 57.345 0.333 0.000 1.278 1011 W CB -0.622 28.998 29.460 0.267 0.000 1.154 1011 W HN 0.316 nan 8.180 nan 0.000 0.486 1012 S N 0.638 116.798 115.700 0.766 0.000 2.399 1012 S HA -0.213 4.127 4.470 -0.218 0.000 0.231 1012 S C 1.513 176.455 174.600 0.570 0.000 1.022 1012 S CA 1.445 60.068 58.200 0.704 0.000 0.983 1012 S CB -0.943 62.649 63.200 0.654 0.000 0.803 1012 S HN 0.330 nan 8.310 nan 0.000 0.480 1013 F N 2.674 122.866 119.950 0.403 0.000 2.171 1013 F HA -0.007 4.388 4.527 -0.218 0.000 0.300 1013 F C 2.196 178.126 175.800 0.217 0.000 1.090 1013 F CA 1.150 59.350 58.000 0.333 0.000 1.293 1013 F CB -0.925 38.349 39.000 0.456 0.000 1.013 1013 F HN 0.207 nan 8.300 nan 0.000 0.486 1014 G N -0.111 108.710 108.800 0.035 0.000 2.422 1014 G HA2 -0.197 3.632 3.960 -0.218 0.000 0.218 1014 G HA3 -0.197 3.632 3.960 -0.218 0.000 0.218 1014 G C 1.707 176.677 174.900 0.117 0.000 1.146 1014 G CA 1.183 46.103 45.100 -0.299 0.000 0.769 1014 G HN 0.344 nan 8.290 nan 0.000 0.547 1015 V N 0.525 120.707 119.914 0.447 0.000 2.358 1015 V HA -0.145 3.844 4.120 -0.218 0.000 0.246 1015 V C 2.989 179.254 176.094 0.285 0.000 1.047 1015 V CA 1.280 63.796 62.300 0.360 0.000 1.035 1015 V CB -0.385 31.510 31.823 0.121 0.000 0.658 1015 V HN 0.236 nan 8.190 nan 0.000 0.452 1016 V N -0.095 119.962 119.914 0.237 0.000 2.287 1016 V HA -0.292 3.698 4.120 -0.218 0.000 0.248 1016 V C 2.376 178.495 176.094 0.042 0.000 1.053 1016 V CA 2.079 64.481 62.300 0.172 0.000 1.027 1016 V CB -0.559 31.339 31.823 0.125 0.000 0.646 1016 V HN 0.439 nan 8.190 nan 0.000 0.447 1017 L N -1.276 119.855 121.223 -0.153 0.000 2.012 1017 L HA -0.263 3.947 4.340 -0.218 0.000 0.210 1017 L C 2.490 179.456 176.870 0.159 0.000 1.073 1017 L CA 2.369 57.165 54.840 -0.073 0.000 0.748 1017 L CB -0.687 41.206 42.059 -0.275 0.000 0.891 1017 L HN 0.456 nan 8.230 nan 0.000 0.431 1018 Y N 0.883 121.227 120.300 0.073 0.000 2.165 1018 Y HA -0.283 4.135 4.550 -0.219 0.000 0.286 1018 Y C 2.508 178.473 175.900 0.108 0.000 1.155 1018 Y CA 1.825 60.005 58.100 0.134 0.000 1.164 1018 Y CB -0.113 38.475 38.460 0.214 0.000 0.978 1018 Y HN 0.186 nan 8.280 nan 0.000 0.513 1019 E N 0.165 120.485 120.200 0.199 0.000 2.051 1019 E HA -0.233 3.986 4.350 -0.218 0.000 0.192 1019 E C 2.234 178.819 176.600 -0.025 0.000 0.991 1019 E CA 1.556 58.032 56.400 0.126 0.000 0.799 1019 E CB -0.337 29.527 29.700 0.274 0.000 0.748 1019 E HN 0.504 nan 8.360 nan 0.000 0.449 1020 L N -0.240 120.963 121.223 -0.033 0.000 2.012 1020 L HA -0.187 4.022 4.340 -0.218 0.000 0.210 1020 L C 2.125 178.651 176.870 -0.575 0.000 1.073 1020 L CA 1.172 55.882 54.840 -0.218 0.000 0.748 1020 L CB -0.232 41.730 42.059 -0.162 0.000 0.891 1020 L HN 0.106 nan 8.230 nan 0.000 0.431 1021 F N -0.791 118.953 119.950 -0.343 0.000 2.748 1021 F HA -0.080 4.316 4.527 -0.218 0.000 0.299 1021 F C 2.248 177.799 175.800 -0.414 0.000 1.154 1021 F CA 1.067 58.822 58.000 -0.408 0.000 1.446 1021 F CB -0.376 38.470 39.000 -0.257 0.000 1.112 1021 F HN 0.140 nan 8.300 nan 0.000 0.584 1022 T N -5.238 109.132 114.554 -0.307 0.000 3.069 1022 T HA 0.022 4.241 4.350 -0.218 0.000 0.252 1022 T C 0.331 175.034 174.700 0.005 0.000 1.053 1022 T CA -0.114 61.873 62.100 -0.188 0.000 0.964 1022 T CB -0.853 67.815 68.868 -0.334 0.000 1.005 1022 T HN 0.264 nan 8.240 nan 0.000 0.532 1023 Y N -0.155 120.102 120.300 -0.072 0.000 3.721 1023 Y HA -0.297 4.122 4.550 -0.217 0.000 0.218 1023 Y C 1.361 177.265 175.900 0.007 0.000 1.188 1023 Y CA -0.036 58.045 58.100 -0.030 0.000 1.607 1023 Y CB -2.868 35.573 38.460 -0.032 0.000 1.496 1023 Y HN 0.506 nan 8.280 nan 0.000 0.626 1024 C N 0.284 119.637 119.300 0.088 0.000 4.356 1024 C HA -0.250 4.079 4.460 -0.218 0.000 0.296 1024 C C 0.898 175.958 174.990 0.116 0.000 1.424 1024 C CA 0.382 59.472 59.018 0.120 0.000 2.000 1024 C CB -1.607 26.216 27.740 0.139 0.000 1.262 1024 C HN 0.726 nan 8.230 nan 0.000 0.789 1025 D N 0.675 121.132 120.400 0.096 0.000 2.472 1025 D HA 0.317 4.827 4.640 -0.218 0.000 0.248 1025 D C 1.170 177.520 176.300 0.083 0.000 1.174 1025 D CA 1.145 55.191 54.000 0.077 0.000 0.883 1025 D CB 0.922 41.758 40.800 0.060 0.000 1.149 1025 D HN 0.648 nan 8.370 nan 0.000 0.488 1026 K N 2.356 122.803 120.400 0.079 0.000 2.209 1026 K HA -0.149 4.041 4.320 -0.218 0.000 0.204 1026 K C 2.075 178.715 176.600 0.068 0.000 1.048 1026 K CA 1.753 58.092 56.287 0.087 0.000 0.940 1026 K CB -0.842 31.702 32.500 0.073 0.000 0.729 1026 K HN 0.620 nan 8.250 nan 0.000 0.451 1027 S N -0.390 115.339 115.700 0.048 0.000 2.453 1027 S HA -0.072 4.267 4.470 -0.218 0.000 0.231 1027 S C 1.736 176.353 174.600 0.028 0.000 1.005 1027 S CA 0.884 59.103 58.200 0.031 0.000 0.949 1027 S CB -1.093 62.120 63.200 0.021 0.000 0.774 1027 S HN 1.013 nan 8.310 nan 0.000 0.510 1028 C N 2.193 121.521 119.300 0.047 0.000 2.778 1028 C HA 0.701 5.031 4.460 -0.218 0.000 0.252 1028 C C 0.828 175.899 174.990 0.135 0.000 1.693 1028 C CA -1.008 58.047 59.018 0.063 0.000 1.724 1028 C CB -1.763 26.011 27.740 0.057 0.000 3.153 1028 C HN 0.499 nan 8.230 nan 0.000 0.493 1029 S N 1.138 116.905 115.700 0.112 0.000 2.580 1029 S HA 0.316 4.656 4.470 -0.218 0.000 0.266 1029 S C -1.390 173.217 174.600 0.012 0.000 1.354 1029 S CA -0.108 58.186 58.200 0.156 0.000 1.008 1029 S CB 0.524 63.838 63.200 0.189 0.000 0.898 1029 S HN 0.266 nan 8.310 nan 0.000 0.555 1030 P HA -0.147 nan 4.420 nan 0.000 0.216 1030 P C 1.887 178.971 177.300 -0.360 0.000 1.153 1030 P CA 1.924 64.708 63.100 -0.526 0.000 0.858 1030 P CB -0.236 30.840 31.700 -1.040 0.000 0.789 1031 S N -0.495 115.067 115.700 -0.230 0.000 2.355 1031 S HA -0.121 4.219 4.470 -0.218 0.000 0.222 1031 S C 2.156 176.481 174.600 -0.458 0.000 1.031 1031 S CA 1.210 59.119 58.200 -0.485 0.000 0.993 1031 S CB -1.561 61.654 63.200 0.026 0.000 0.859 1031 S HN 0.120 nan 8.310 nan 0.000 0.453 1032 A N 1.947 124.652 122.820 -0.191 0.000 1.902 1032 A HA -0.064 4.125 4.320 -0.218 0.000 0.217 1032 A C 2.308 179.790 177.584 -0.169 0.000 1.181 1032 A CA 1.446 53.402 52.037 -0.134 0.000 0.623 1032 A CB -0.609 18.366 19.000 -0.042 0.000 0.818 1032 A HN 0.425 nan 8.150 nan 0.000 0.443 1033 E N -0.585 119.483 120.200 -0.221 0.000 2.028 1033 E HA -0.134 4.085 4.350 -0.218 0.000 0.191 1033 E C 1.736 178.161 176.600 -0.292 0.000 0.988 1033 E CA 1.030 57.266 56.400 -0.273 0.000 0.799 1033 E CB -0.464 28.992 29.700 -0.406 0.000 0.755 1033 E HN 0.607 nan 8.360 nan 0.000 0.447 1034 F N 0.849 120.598 119.950 -0.336 0.000 2.171 1034 F HA -0.098 4.298 4.527 -0.218 0.000 0.300 1034 F C 2.417 178.078 175.800 -0.232 0.000 1.090 1034 F CA 0.679 58.513 58.000 -0.276 0.000 1.293 1034 F CB -0.594 38.254 39.000 -0.253 0.000 1.013 1034 F HN -0.016 nan 8.300 nan 0.000 0.486 1035 L N -0.726 120.393 121.223 -0.174 0.000 2.083 1035 L HA -0.203 4.007 4.340 -0.218 0.000 0.209 1035 L C 2.597 179.449 176.870 -0.029 0.000 1.083 1035 L CA 1.241 56.027 54.840 -0.089 0.000 0.752 1035 L CB -0.502 41.479 42.059 -0.131 0.000 0.899 1035 L HN 0.023 nan 8.230 nan 0.000 0.433 1036 R N -0.479 119.989 120.500 -0.053 0.000 2.075 1036 R HA -0.122 4.088 4.340 -0.218 0.000 0.232 1036 R C 2.317 178.610 176.300 -0.011 0.000 1.126 1036 R CA 1.366 57.446 56.100 -0.032 0.000 0.963 1036 R CB -0.314 29.958 30.300 -0.047 0.000 0.858 1036 R HN 0.337 nan 8.270 nan 0.000 0.435 1037 M N 0.087 119.683 119.600 -0.006 0.000 2.202 1037 M HA -0.182 4.167 4.480 -0.218 0.000 0.262 1037 M C 2.264 178.595 176.300 0.051 0.000 1.063 1037 M CA 1.606 56.920 55.300 0.024 0.000 1.097 1037 M CB -0.181 32.450 32.600 0.052 0.000 1.382 1037 M HN 0.185 nan 8.290 nan 0.000 0.413 1038 M N -0.044 119.595 119.600 0.066 0.000 2.267 1038 M HA -0.050 4.299 4.480 -0.218 0.000 0.263 1038 M C 1.116 177.440 176.300 0.040 0.000 1.063 1038 M CA 1.168 56.506 55.300 0.063 0.000 1.090 1038 M CB -0.670 31.975 32.600 0.075 0.000 1.392 1038 M HN 0.514 nan 8.290 nan 0.000 0.422 1039 G N -1.693 107.124 108.800 0.029 0.000 2.685 1039 G HA2 -0.229 3.601 3.960 -0.218 0.000 0.387 1039 G HA3 -0.229 3.601 3.960 -0.218 0.000 0.387 1039 G C 0.388 175.299 174.900 0.018 0.000 1.324 1039 G CA -0.507 44.605 45.100 0.020 0.000 0.878 1039 G HN 0.470 nan 8.290 nan 0.000 0.527 1040 C N -0.479 118.830 119.300 0.014 0.000 2.432 1040 C HA 0.657 4.986 4.460 -0.218 0.000 0.280 1040 C C 1.754 176.754 174.990 0.016 0.000 1.353 1040 C CA 2.857 61.883 59.018 0.013 0.000 1.766 1040 C CB -1.617 26.129 27.740 0.010 0.000 1.924 1040 C HN 2.058 nan 8.230 nan 0.000 0.509 1041 E N 1.339 121.549 120.200 0.017 0.000 2.324 1041 E HA 0.485 4.705 4.350 -0.218 0.000 0.271 1041 E C 0.549 177.161 176.600 0.021 0.000 1.028 1041 E CA -0.295 56.115 56.400 0.017 0.000 0.890 1041 E CB -0.050 29.659 29.700 0.015 0.000 1.004 1041 E HN 0.670 nan 8.360 nan 0.000 0.431 1042 R N 1.562 122.074 120.500 0.020 0.000 2.659 1042 R HA 0.166 4.376 4.340 -0.218 0.000 0.418 1042 R C 0.932 177.244 176.300 0.020 0.000 1.076 1042 R CA 0.680 56.795 56.100 0.024 0.000 1.093 1042 R CB 0.151 30.467 30.300 0.027 0.000 1.400 1042 R HN 0.736 nan 8.270 nan 0.000 0.583 1043 D N 0.517 120.926 120.400 0.016 0.000 2.349 1043 D HA 0.150 4.659 4.640 -0.218 0.000 0.224 1043 D C 0.650 176.957 176.300 0.010 0.000 1.029 1043 D CA 0.529 54.536 54.000 0.012 0.000 0.879 1043 D CB 0.466 41.272 40.800 0.010 0.000 0.906 1043 D HN -0.071 nan 8.370 nan 0.000 0.528 1044 V N 0.666 120.587 119.914 0.013 0.000 2.459 1044 V HA 0.480 4.470 4.120 -0.218 0.000 0.295 1044 V C -2.383 173.718 176.094 0.012 0.000 1.029 1044 V CA -2.076 60.229 62.300 0.009 0.000 0.874 1044 V CB 1.336 33.164 31.823 0.008 0.000 0.985 1044 V HN 0.077 nan 8.190 nan 0.000 0.438 1045 P HA 0.157 nan 4.420 nan 0.000 0.265 1045 P C 0.876 178.179 177.300 0.005 0.000 1.193 1045 P CA 0.118 63.220 63.100 0.004 0.000 0.765 1045 P CB 0.803 32.499 31.700 -0.007 0.000 0.823 1046 A N 3.343 126.176 122.820 0.021 0.000 1.903 1046 A HA -0.248 3.942 4.320 -0.218 0.000 0.219 1046 A C 1.902 179.471 177.584 -0.024 0.000 1.191 1046 A CA 2.005 54.068 52.037 0.042 0.000 0.638 1046 A CB -1.467 17.590 19.000 0.095 0.000 0.823 1046 A HN 0.596 nan 8.150 nan 0.000 0.451 1047 L N -0.342 120.836 121.223 -0.076 0.000 2.042 1047 L HA -0.182 4.027 4.340 -0.218 0.000 0.210 1047 L C 2.604 179.418 176.870 -0.093 0.000 1.076 1047 L CA 2.418 57.184 54.840 -0.123 0.000 0.749 1047 L CB -0.948 41.043 42.059 -0.112 0.000 0.893 1047 L HN 0.581 nan 8.230 nan 0.000 0.432 1048 C N -0.553 118.713 119.300 -0.056 0.000 2.446 1048 C HA -0.092 4.237 4.460 -0.218 0.000 0.277 1048 C C 2.987 177.955 174.990 -0.037 0.000 1.275 1048 C CA 0.907 59.898 59.018 -0.045 0.000 1.727 1048 C CB -0.797 26.926 27.740 -0.028 0.000 2.010 1048 C HN 0.675 nan 8.230 nan 0.000 0.486 1049 R N 0.462 120.951 120.500 -0.019 0.000 2.075 1049 R HA -0.034 4.175 4.340 -0.218 0.000 0.232 1049 R C 1.992 178.285 176.300 -0.011 0.000 1.126 1049 R CA 1.715 57.815 56.100 0.000 0.000 0.963 1049 R CB -1.015 29.302 30.300 0.029 0.000 0.858 1049 R HN 0.577 nan 8.270 nan 0.000 0.435 1050 L N 0.179 121.378 121.223 -0.040 0.000 2.017 1050 L HA -0.082 4.128 4.340 -0.218 0.000 0.208 1050 L C 1.893 178.677 176.870 -0.144 0.000 1.073 1050 L CA 1.740 56.510 54.840 -0.116 0.000 0.745 1050 L CB -0.560 41.372 42.059 -0.211 0.000 0.894 1050 L HN 0.281 nan 8.230 nan 0.000 0.432 1051 L N -0.639 120.509 121.223 -0.126 0.000 2.042 1051 L HA -0.246 3.964 4.340 -0.218 0.000 0.210 1051 L C 2.554 179.384 176.870 -0.066 0.000 1.076 1051 L CA 1.667 56.439 54.840 -0.113 0.000 0.749 1051 L CB -0.551 41.445 42.059 -0.104 0.000 0.893 1051 L HN 0.364 nan 8.230 nan 0.000 0.432 1052 E N -0.026 120.149 120.200 -0.042 0.000 2.058 1052 E HA -0.258 3.962 4.350 -0.218 0.000 0.194 1052 E C 2.326 178.926 176.600 0.001 0.000 0.997 1052 E CA 1.255 57.645 56.400 -0.016 0.000 0.801 1052 E CB -0.203 29.492 29.700 -0.007 0.000 0.746 1052 E HN 0.424 nan 8.360 nan 0.000 0.450 1053 L N 0.601 121.829 121.223 0.009 0.000 2.012 1053 L HA -0.249 3.961 4.340 -0.218 0.000 0.210 1053 L C 2.537 179.441 176.870 0.056 0.000 1.073 1053 L CA 1.155 56.022 54.840 0.044 0.000 0.748 1053 L CB -0.449 41.654 42.059 0.074 0.000 0.891 1053 L HN 0.216 nan 8.230 nan 0.000 0.431 1054 L N -0.722 120.515 121.223 0.024 0.000 2.056 1054 L HA -0.202 4.008 4.340 -0.218 0.000 0.207 1054 L C 2.466 179.374 176.870 0.062 0.000 1.078 1054 L CA 1.208 56.086 54.840 0.064 0.000 0.749 1054 L CB -0.466 41.598 42.059 0.008 0.000 0.901 1054 L HN 0.246 nan 8.230 nan 0.000 0.433 1055 E N 0.246 120.457 120.200 0.017 0.000 2.118 1055 E HA -0.247 3.972 4.350 -0.218 0.000 0.195 1055 E C 1.806 178.424 176.600 0.030 0.000 0.992 1055 E CA 1.466 57.875 56.400 0.015 0.000 0.804 1055 E CB 0.011 29.706 29.700 -0.009 0.000 0.741 1055 E HN 0.574 nan 8.360 nan 0.000 0.458 1056 E N -0.637 119.583 120.200 0.033 0.000 2.502 1056 E HA 0.022 4.241 4.350 -0.218 0.000 0.194 1056 E C 0.947 177.577 176.600 0.050 0.000 1.062 1056 E CA 0.571 56.992 56.400 0.036 0.000 0.867 1056 E CB 0.458 30.176 29.700 0.030 0.000 0.888 1056 E HN 0.240 nan 8.360 nan 0.000 0.510 1057 G N 1.106 109.948 108.800 0.069 0.000 2.159 1057 G HA2 -0.275 3.555 3.960 -0.218 0.000 0.227 1057 G HA3 -0.275 3.555 3.960 -0.218 0.000 0.227 1057 G C -0.058 174.895 174.900 0.088 0.000 0.986 1057 G CA -0.044 45.105 45.100 0.082 0.000 0.651 1057 G HN 0.321 nan 8.290 nan 0.000 0.523 1058 Q N 0.159 120.013 119.800 0.091 0.000 2.327 1058 Q HA 0.588 4.798 4.340 -0.218 0.000 0.254 1058 Q C 0.391 176.461 176.000 0.116 0.000 0.952 1058 Q CA 0.085 55.943 55.803 0.092 0.000 0.884 1058 Q CB 0.748 29.543 28.738 0.096 0.000 1.224 1058 Q HN 0.291 nan 8.270 nan 0.000 0.422 1059 R N 1.408 121.933 120.500 0.041 0.000 2.799 1059 R HA 0.450 4.660 4.340 -0.218 0.000 0.270 1059 R C -0.725 175.396 176.300 -0.298 0.000 1.010 1059 R CA -1.058 54.983 56.100 -0.100 0.000 0.916 1059 R CB 0.782 31.084 30.300 0.003 0.000 1.228 1059 R HN 0.568 nan 8.270 nan 0.000 0.469 1060 L N 3.763 124.558 121.223 -0.713 0.000 2.525 1060 L HA 0.086 4.296 4.340 -0.218 0.000 0.278 1060 L C -1.488 175.271 176.870 -0.185 0.000 1.218 1060 L CA -0.888 53.489 54.840 -0.770 0.000 0.878 1060 L CB -0.060 41.216 42.059 -1.305 0.000 1.127 1060 L HN 0.254 nan 8.230 nan 0.000 0.492 1061 P HA 0.135 nan 4.420 nan 0.000 0.274 1061 P C -0.935 176.402 177.300 0.062 0.000 1.256 1061 P CA -0.664 62.452 63.100 0.027 0.000 0.795 1061 P CB 0.666 32.356 31.700 -0.016 0.000 1.038 1062 A N 1.873 124.513 122.820 -0.298 0.000 2.491 1062 A HA 0.356 4.546 4.320 -0.218 0.000 0.261 1062 A C -1.937 175.546 177.584 -0.167 0.000 1.101 1062 A CA -0.893 50.822 52.037 -0.536 0.000 0.772 1062 A CB -1.592 16.869 19.000 -0.898 0.000 1.043 1062 A HN 0.387 nan 8.150 nan 0.000 0.501 1063 P HA 0.173 nan 4.420 nan 0.000 0.268 1063 P C -2.448 174.815 177.300 -0.062 0.000 1.208 1063 P CA -0.780 62.255 63.100 -0.109 0.000 0.777 1063 P CB -0.160 31.437 31.700 -0.171 0.000 0.875 1064 P HA 0.052 nan 4.420 nan 0.000 0.268 1064 P C 0.087 177.410 177.300 0.039 0.000 1.204 1064 P CA 0.544 63.643 63.100 -0.002 0.000 0.768 1064 P CB 0.174 31.880 31.700 0.009 0.000 0.842 1065 A N 1.571 124.411 122.820 0.033 0.000 2.899 1065 A HA -0.210 3.979 4.320 -0.218 0.000 0.257 1065 A C 0.640 178.282 177.584 0.096 0.000 1.335 1065 A CA 0.758 52.835 52.037 0.066 0.000 0.924 1065 A CB -2.346 16.716 19.000 0.103 0.000 1.105 1065 A HN 0.744 nan 8.150 nan 0.000 0.765 1066 C N 1.363 120.683 119.300 0.033 0.000 2.482 1066 C HA 0.586 4.915 4.460 -0.218 0.000 0.378 1066 C C -1.522 173.393 174.990 -0.125 0.000 1.284 1066 C CA -1.724 57.261 59.018 -0.055 0.000 1.826 1066 C CB -0.527 27.112 27.740 -0.169 0.000 2.473 1066 C HN 0.550 nan 8.230 nan 0.000 0.562 1067 P HA 0.106 nan 4.420 nan 0.000 0.264 1067 P C 0.537 177.764 177.300 -0.122 0.000 1.183 1067 P CA 0.574 63.609 63.100 -0.108 0.000 0.763 1067 P CB 0.505 32.144 31.700 -0.102 0.000 0.807 1068 A N 3.786 126.569 122.820 -0.062 0.000 1.948 1068 A HA -0.258 3.931 4.320 -0.218 0.000 0.220 1068 A C 1.795 179.354 177.584 -0.042 0.000 1.177 1068 A CA 1.863 53.886 52.037 -0.025 0.000 0.636 1068 A CB -0.908 18.085 19.000 -0.012 0.000 0.815 1068 A HN 0.607 nan 8.150 nan 0.000 0.449 1069 E N -0.429 119.729 120.200 -0.071 0.000 2.150 1069 E HA -0.054 4.166 4.350 -0.218 0.000 0.193 1069 E C 1.854 178.373 176.600 -0.135 0.000 0.985 1069 E CA 1.053 57.402 56.400 -0.086 0.000 0.814 1069 E CB -0.331 29.331 29.700 -0.063 0.000 0.752 1069 E HN 0.403 nan 8.360 nan 0.000 0.466 1070 V N 0.828 120.621 119.914 -0.200 0.000 2.358 1070 V HA -0.262 3.728 4.120 -0.218 0.000 0.246 1070 V C 2.348 178.271 176.094 -0.285 0.000 1.047 1070 V CA 1.971 64.081 62.300 -0.316 0.000 1.035 1070 V CB -0.642 30.782 31.823 -0.664 0.000 0.658 1070 V HN 0.463 nan 8.190 nan 0.000 0.452 1071 H N 0.157 119.037 119.070 -0.315 0.000 2.387 1071 H HA -0.152 4.273 4.556 -0.218 0.000 0.299 1071 H C 2.331 177.520 175.328 -0.233 0.000 1.090 1071 H CA 1.529 57.427 56.048 -0.250 0.000 1.332 1071 H CB 0.350 30.019 29.762 -0.155 0.000 1.386 1071 H HN 0.379 nan 8.280 nan 0.000 0.516 1072 E N 0.918 120.954 120.200 -0.273 0.000 2.110 1072 E HA -0.133 4.086 4.350 -0.218 0.000 0.193 1072 E C 2.658 179.077 176.600 -0.302 0.000 0.988 1072 E CA 0.457 56.687 56.400 -0.284 0.000 0.804 1072 E CB -0.245 29.361 29.700 -0.156 0.000 0.745 1072 E HN 0.552 nan 8.360 nan 0.000 0.458 1073 L N -0.042 121.018 121.223 -0.272 0.000 2.093 1073 L HA -0.127 4.082 4.340 -0.218 0.000 0.208 1073 L C 2.633 179.252 176.870 -0.418 0.000 1.085 1073 L CA 0.855 55.542 54.840 -0.256 0.000 0.755 1073 L CB -0.402 41.561 42.059 -0.160 0.000 0.904 1073 L HN 0.150 nan 8.230 nan 0.000 0.435 1074 M N -0.309 118.930 119.600 -0.602 0.000 2.065 1074 M HA -0.263 4.086 4.480 -0.218 0.000 0.259 1074 M C 2.302 177.783 176.300 -1.365 0.000 1.069 1074 M CA 1.921 56.541 55.300 -1.134 0.000 1.110 1074 M CB -0.446 31.445 32.600 -1.181 0.000 1.328 1074 M HN 0.100 nan 8.290 nan 0.000 0.405 1075 K N 0.373 120.270 120.400 -0.839 0.000 2.103 1075 K HA -0.117 4.073 4.320 -0.218 0.000 0.207 1075 K C 1.879 178.296 176.600 -0.305 0.000 1.048 1075 K CA 1.149 57.178 56.287 -0.430 0.000 0.930 1075 K CB -0.302 31.984 32.500 -0.356 0.000 0.716 1075 K HN 0.359 nan 8.250 nan 0.000 0.444 1076 L N 0.256 121.286 121.223 -0.321 0.000 2.093 1076 L HA -0.207 4.003 4.340 -0.218 0.000 0.208 1076 L C 2.486 179.235 176.870 -0.201 0.000 1.085 1076 L CA 0.787 55.507 54.840 -0.200 0.000 0.755 1076 L CB -0.445 41.516 42.059 -0.164 0.000 0.904 1076 L HN 0.293 nan 8.230 nan 0.000 0.435 1077 C N -1.047 118.037 119.300 -0.360 0.000 2.432 1077 C HA -0.139 4.190 4.460 -0.218 0.000 0.280 1077 C C 1.727 176.581 174.990 -0.226 0.000 1.353 1077 C CA 0.035 58.869 59.018 -0.307 0.000 1.766 1077 C CB -0.956 26.528 27.740 -0.426 0.000 1.924 1077 C HN 0.639 nan 8.230 nan 0.000 0.509 1078 W N 1.149 122.218 121.300 -0.386 0.000 3.151 1078 W HA 0.548 5.076 4.660 -0.220 0.000 0.424 1078 W C 0.776 177.208 176.519 -0.145 0.000 1.012 1078 W CA -1.411 55.507 57.345 -0.711 0.000 2.018 1078 W CB -1.329 27.569 29.460 -0.937 0.000 1.087 1078 W HN 0.197 nan 8.180 nan 0.000 0.740 1079 A N 1.963 124.886 122.820 0.172 0.000 2.511 1079 A HA 0.190 4.379 4.320 -0.218 0.000 0.242 1079 A C -0.911 176.863 177.584 0.316 0.000 1.069 1079 A CA -0.486 51.661 52.037 0.184 0.000 0.763 1079 A CB 0.391 19.450 19.000 0.098 0.000 1.001 1079 A HN -0.025 nan 8.150 nan 0.000 0.498 1080 P HA -0.083 nan 4.420 nan 0.000 0.215 1080 P C 0.752 178.125 177.300 0.123 0.000 1.153 1080 P CA 1.273 64.499 63.100 0.211 0.000 0.853 1080 P CB 0.147 31.920 31.700 0.123 0.000 0.788 1081 S N -0.705 115.050 115.700 0.092 0.000 2.489 1081 S HA 0.236 4.575 4.470 -0.218 0.000 0.277 1081 S C -1.595 173.043 174.600 0.063 0.000 1.230 1081 S CA -1.752 56.477 58.200 0.048 0.000 1.053 1081 S CB 0.193 63.410 63.200 0.028 0.000 0.955 1081 S HN -0.131 nan 8.310 nan 0.000 0.488 1082 P HA -0.087 nan 4.420 nan 0.000 0.215 1082 P C 1.804 179.127 177.300 0.039 0.000 1.153 1082 P CA 1.685 64.814 63.100 0.048 0.000 0.853 1082 P CB -0.005 31.700 31.700 0.008 0.000 0.788 1083 Q N 0.064 119.877 119.800 0.022 0.000 2.226 1083 Q HA -0.193 4.016 4.340 -0.218 0.000 0.204 1083 Q C 1.682 177.691 176.000 0.014 0.000 0.975 1083 Q CA 1.840 57.652 55.803 0.016 0.000 0.866 1083 Q CB -1.713 27.032 28.738 0.011 0.000 0.915 1083 Q HN 0.278 nan 8.270 nan 0.000 0.440 1084 D N -0.536 119.878 120.400 0.023 0.000 2.347 1084 D HA 0.054 4.564 4.640 -0.218 0.000 0.215 1084 D C 0.160 176.467 176.300 0.012 0.000 0.976 1084 D CA 0.122 54.133 54.000 0.019 0.000 0.884 1084 D CB 0.051 40.868 40.800 0.028 0.000 0.915 1084 D HN 0.525 nan 8.370 nan 0.000 0.526 1085 R N 1.513 122.025 120.500 0.021 0.000 2.490 1085 R HA 0.245 4.455 4.340 -0.218 0.000 0.280 1085 R C -2.116 174.155 176.300 -0.049 0.000 1.077 1085 R CA -1.282 54.816 56.100 -0.002 0.000 1.065 1085 R CB 0.391 30.715 30.300 0.040 0.000 1.003 1085 R HN 0.029 nan 8.270 nan 0.000 0.470 1086 P HA -0.001 nan 4.420 nan 0.000 0.272 1086 P C -0.589 176.612 177.300 -0.165 0.000 1.240 1086 P CA -0.373 62.668 63.100 -0.099 0.000 0.791 1086 P CB 0.791 32.434 31.700 -0.094 0.000 0.978 1087 S N -0.193 115.427 115.700 -0.135 0.000 2.652 1087 S HA 0.266 4.605 4.470 -0.218 0.000 0.270 1087 S C 1.022 175.501 174.600 -0.201 0.000 1.243 1087 S CA -0.396 57.705 58.200 -0.165 0.000 0.999 1087 S CB -0.019 63.154 63.200 -0.045 0.000 0.973 1087 S HN 0.212 nan 8.310 nan 0.000 0.544 1088 F N 1.039 120.950 119.950 -0.065 0.000 2.216 1088 F HA -0.040 4.359 4.527 -0.213 0.000 0.300 1088 F C 2.939 178.685 175.800 -0.091 0.000 1.085 1088 F CA 1.352 59.270 58.000 -0.137 0.000 1.326 1088 F CB -1.059 37.846 39.000 -0.159 0.000 1.027 1088 F HN 0.575 nan 8.300 nan 0.000 0.497 1089 S N -0.179 115.589 115.700 0.113 0.000 2.374 1089 S HA -0.239 4.101 4.470 -0.218 0.000 0.227 1089 S C 2.332 176.953 174.600 0.034 0.000 1.037 1089 S CA 1.315 59.554 58.200 0.065 0.000 1.024 1089 S CB -0.614 62.618 63.200 0.054 0.000 0.861 1089 S HN 0.389 nan 8.310 nan 0.000 0.456 1090 A N 0.557 123.384 122.820 0.012 0.000 1.930 1090 A HA 0.182 4.371 4.320 -0.218 0.000 0.215 1090 A C 2.074 179.659 177.584 0.001 0.000 1.176 1090 A CA 0.679 52.716 52.037 0.000 0.000 0.632 1090 A CB -0.468 18.523 19.000 -0.016 0.000 0.819 1090 A HN 0.437 nan 8.150 nan 0.000 0.445 1091 L N -0.506 120.714 121.223 -0.005 0.000 2.027 1091 L HA -0.083 4.127 4.340 -0.218 0.000 0.206 1091 L C 2.865 179.760 176.870 0.042 0.000 1.074 1091 L CA 1.064 55.915 54.840 0.019 0.000 0.745 1091 L CB -0.889 41.180 42.059 0.016 0.000 0.898 1091 L HN 0.466 nan 8.230 nan 0.000 0.433 1092 G N 0.814 109.631 108.800 0.029 0.000 2.553 1092 G HA2 -0.257 3.573 3.960 -0.218 0.000 0.218 1092 G HA3 -0.257 3.573 3.960 -0.218 0.000 0.218 1092 G C -0.730 174.186 174.900 0.026 0.000 1.195 1092 G CA 1.105 46.215 45.100 0.017 0.000 0.779 1092 G HN 0.317 nan 8.290 nan 0.000 0.577 1093 P HA -0.035 nan 4.420 nan 0.000 0.220 1093 P C 1.886 179.215 177.300 0.049 0.000 1.148 1093 P CA 1.176 64.297 63.100 0.036 0.000 0.803 1093 P CB -0.010 31.708 31.700 0.029 0.000 0.782 1094 Q N -0.878 118.949 119.800 0.044 0.000 2.123 1094 Q HA -0.043 4.166 4.340 -0.218 0.000 0.199 1094 Q C 2.104 178.146 176.000 0.070 0.000 0.966 1094 Q CA 1.042 56.872 55.803 0.044 0.000 0.845 1094 Q CB -0.569 28.184 28.738 0.025 0.000 0.907 1094 Q HN 0.290 nan 8.270 nan 0.000 0.439 1095 L N 0.672 121.949 121.223 0.089 0.000 2.093 1095 L HA -0.183 4.026 4.340 -0.218 0.000 0.208 1095 L C 1.747 178.714 176.870 0.161 0.000 1.085 1095 L CA 0.761 55.678 54.840 0.128 0.000 0.755 1095 L CB -0.315 41.835 42.059 0.153 0.000 0.904 1095 L HN 0.142 nan 8.230 nan 0.000 0.435 1096 D N -0.194 120.284 120.400 0.129 0.000 2.117 1096 D HA -0.225 4.285 4.640 -0.218 0.000 0.197 1096 D C 2.075 178.548 176.300 0.289 0.000 0.987 1096 D CA 1.308 55.419 54.000 0.185 0.000 0.829 1096 D CB -0.083 40.771 40.800 0.090 0.000 0.961 1096 D HN 0.158 nan 8.370 nan 0.000 0.460 1097 M N 0.278 119.979 119.600 0.168 0.000 2.117 1097 M HA -0.073 4.276 4.480 -0.218 0.000 0.262 1097 M C 1.895 178.257 176.300 0.102 0.000 1.065 1097 M CA 1.287 56.659 55.300 0.121 0.000 1.114 1097 M CB -0.429 32.212 32.600 0.069 0.000 1.361 1097 M HN -0.040 nan 8.290 nan 0.000 0.408 1098 L N -1.809 119.480 121.223 0.109 0.000 2.093 1098 L HA -0.186 4.024 4.340 -0.218 0.000 0.208 1098 L C 2.330 179.263 176.870 0.105 0.000 1.085 1098 L CA 1.366 56.254 54.840 0.081 0.000 0.755 1098 L CB -0.968 41.135 42.059 0.074 0.000 0.904 1098 L HN 0.609 nan 8.230 nan 0.000 0.435 1099 W N 1.387 122.699 121.300 0.020 0.000 2.338 1099 W HA -0.276 4.255 4.660 -0.215 0.000 0.304 1099 W C 2.826 179.348 176.519 0.005 0.000 1.212 1099 W CA 1.778 59.130 57.345 0.012 0.000 1.264 1099 W CB -0.335 29.125 29.460 -0.000 0.000 1.142 1099 W HN 0.237 nan 8.180 nan 0.000 0.512 1100 S N 0.106 115.663 115.700 -0.238 0.000 2.419 1100 S HA -0.025 4.314 4.470 -0.218 0.000 0.235 1100 S C 1.962 176.316 174.600 -0.410 0.000 1.019 1100 S CA 1.761 59.652 58.200 -0.514 0.000 0.982 1100 S CB -1.086 62.049 63.200 -0.109 0.000 0.789 1100 S HN 1.176 nan 8.310 nan 0.000 0.490 1101 G N 0.574 109.226 108.800 -0.246 0.000 2.179 1101 G HA2 -0.313 3.516 3.960 -0.218 0.000 0.260 1101 G HA3 -0.313 3.516 3.960 -0.218 0.000 0.260 1101 G C 0.253 175.087 174.900 -0.109 0.000 0.977 1101 G CA 0.580 45.578 45.100 -0.170 0.000 0.641 1101 G HN 1.161 nan 8.290 nan 0.000 0.533 1102 S N -0.105 115.539 115.700 -0.094 0.000 2.573 1102 S HA 0.373 4.712 4.470 -0.218 0.000 0.277 1102 S C 0.977 175.554 174.600 -0.038 0.000 1.346 1102 S CA 0.174 58.340 58.200 -0.056 0.000 1.034 1102 S CB 0.547 63.725 63.200 -0.036 0.000 0.879 1102 S HN 0.626 nan 8.310 nan 0.000 0.528 1103 R N 2.070 122.552 120.500 -0.030 0.000 2.590 1103 R HA 0.291 4.500 4.340 -0.218 0.000 0.274 1103 R C 0.965 177.256 176.300 -0.015 0.000 1.061 1103 R CA 0.229 56.316 56.100 -0.022 0.000 1.081 1103 R CB -0.068 30.220 30.300 -0.020 0.000 0.984 1103 R HN 0.805 nan 8.270 nan 0.000 0.448 1104 G N 0.000 108.792 108.800 -0.013 0.000 5.446 1104 G HA2 0.000 3.829 3.960 -0.218 0.000 0.244 1104 G HA3 0.000 3.829 3.960 -0.218 0.000 0.244 1104 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 1104 G HN 0.000 nan 8.290 nan 0.000 0.925