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 2h4v_1_B DATA FIRST_RESID 828 DATA SEQUENCE QSMKQFVKHI GELYSNNQHG FSEDFEEVQR CTADMNITAE HSNHPENKHK DATA SEQUENCE NRYINILAYD HSRVKLRPLP XXXSKHSDYI NANYVDGYNK AKAYIATQGP DATA SEQUENCE LKSTFEDFWR MIWEQNTGII VMITNLVEKG RRKCDQYWPT ENSEEYGNII DATA SEQUENCE VTLKSTKIHA CYTVRRFSIR NTKVXXXXXX XXXXXXNERV VIQYHYTQWP DATA SEQUENCE DMGVPEYALP VLTFVRRSSA ARMPETGPVL VHCSAGVGRT GTYIVIDSML DATA SEQUENCE QQIKDKSTVN VLGFLKHIRT QRNYLVQTEE QYIFIHDALL EAILG 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 828 Q HA 0.000 nan 4.340 nan 0.000 0.214 828 Q C 0.000 176.009 176.000 0.014 0.000 1.003 828 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 828 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 829 S N 1.147 116.868 115.700 0.035 0.000 2.606 829 S HA 0.240 4.716 4.470 0.010 0.000 0.257 829 S C 1.132 175.782 174.600 0.083 0.000 1.327 829 S CA -0.479 57.742 58.200 0.035 0.000 0.984 829 S CB 0.498 63.716 63.200 0.031 0.000 0.941 829 S HN 0.651 nan 8.310 nan 0.000 0.576 830 M N 0.780 120.422 119.600 0.070 0.000 2.086 830 M HA -0.028 4.458 4.480 0.010 0.000 0.261 830 M C 2.182 178.567 176.300 0.142 0.000 1.067 830 M CA 1.885 57.256 55.300 0.119 0.000 1.116 830 M CB -1.753 30.887 32.600 0.067 0.000 1.348 830 M HN 0.904 nan 8.290 nan 0.000 0.407 831 K N 0.065 120.516 120.400 0.085 0.000 2.063 831 K HA -0.193 4.133 4.320 0.010 0.000 0.208 831 K C 2.053 178.701 176.600 0.080 0.000 1.048 831 K CA 1.510 57.836 56.287 0.066 0.000 0.928 831 K CB 0.024 32.549 32.500 0.041 0.000 0.713 831 K HN 0.386 nan 8.250 nan 0.000 0.442 832 Q N -0.637 119.221 119.800 0.096 0.000 2.050 832 Q HA -0.192 4.154 4.340 0.010 0.000 0.202 832 Q C 1.995 178.103 176.000 0.180 0.000 0.980 832 Q CA 1.751 57.618 55.803 0.106 0.000 0.840 832 Q CB -0.239 28.549 28.738 0.083 0.000 0.898 832 Q HN 0.312 nan 8.270 nan 0.000 0.424 833 F N 0.815 120.803 119.950 0.063 0.000 2.095 833 F HA -0.218 4.315 4.527 0.011 0.000 0.298 833 F C 1.966 177.845 175.800 0.131 0.000 1.104 833 F CA 1.069 59.136 58.000 0.112 0.000 1.232 833 F CB -0.418 38.622 39.000 0.067 0.000 0.987 833 F HN -0.188 nan 8.300 nan 0.000 0.475 834 V N 0.924 120.808 119.914 -0.049 0.000 2.295 834 V HA -0.311 3.815 4.120 0.010 0.000 0.246 834 V C 2.473 178.498 176.094 -0.115 0.000 1.049 834 V CA 2.233 64.433 62.300 -0.166 0.000 1.024 834 V CB -0.698 31.103 31.823 -0.035 0.000 0.648 834 V HN 0.268 nan 8.190 nan 0.000 0.447 835 K N -0.612 119.773 120.400 -0.024 0.000 2.074 835 K HA -0.293 4.033 4.320 0.010 0.000 0.209 835 K C 2.209 178.812 176.600 0.006 0.000 1.048 835 K CA 2.156 58.442 56.287 -0.001 0.000 0.926 835 K CB -0.436 32.083 32.500 0.033 0.000 0.713 835 K HN 0.524 nan 8.250 nan 0.000 0.444 836 H N 0.997 120.015 119.070 -0.088 0.000 2.421 836 H HA -0.014 4.548 4.556 0.010 0.000 0.298 836 H C 1.764 176.981 175.328 -0.185 0.000 1.087 836 H CA 1.319 57.312 56.048 -0.092 0.000 1.330 836 H CB -0.163 29.602 29.762 0.005 0.000 1.388 836 H HN 0.124 nan 8.280 nan 0.000 0.526 837 I N -0.540 119.833 120.570 -0.328 0.000 2.179 837 I HA -0.215 3.961 4.170 0.010 0.000 0.242 837 I C 2.751 178.789 176.117 -0.133 0.000 1.088 837 I CA 1.349 62.471 61.300 -0.298 0.000 1.357 837 I CB -0.644 37.240 38.000 -0.194 0.000 1.051 837 I HN 0.427 nan 8.210 nan 0.000 0.409 838 G N 0.243 109.001 108.800 -0.069 0.000 2.442 838 G HA2 -0.232 3.734 3.960 0.010 0.000 0.219 838 G HA3 -0.232 3.734 3.960 0.010 0.000 0.219 838 G C 1.515 176.388 174.900 -0.045 0.000 1.141 838 G CA 0.651 45.749 45.100 -0.004 0.000 0.763 838 G HN 0.425 nan 8.290 nan 0.000 0.554 839 E N -0.006 120.118 120.200 -0.128 0.000 2.077 839 E HA -0.040 4.316 4.350 0.010 0.000 0.193 839 E C 2.551 178.992 176.600 -0.265 0.000 0.989 839 E CA 0.538 56.858 56.400 -0.133 0.000 0.800 839 E CB -0.186 29.474 29.700 -0.066 0.000 0.746 839 E HN 0.397 nan 8.360 nan 0.000 0.452 840 L N -0.316 120.558 121.223 -0.582 0.000 2.141 840 L HA -0.176 4.170 4.340 0.010 0.000 0.209 840 L C 2.140 178.544 176.870 -0.777 0.000 1.094 840 L CA 1.065 55.314 54.840 -0.984 0.000 0.763 840 L CB -0.328 40.567 42.059 -1.939 0.000 0.908 840 L HN 0.181 nan 8.230 nan 0.000 0.437 841 Y N 0.354 120.420 120.300 -0.390 0.000 2.373 841 Y HA -0.101 4.455 4.550 0.010 0.000 0.293 841 Y C 2.113 178.016 175.900 0.006 0.000 1.129 841 Y CA 0.383 58.488 58.100 0.009 0.000 1.226 841 Y CB 0.026 38.525 38.460 0.065 0.000 1.000 841 Y HN 0.201 nan 8.280 nan 0.000 0.549 842 S N 0.448 116.207 115.700 0.098 0.000 2.589 842 S HA 0.217 4.693 4.470 0.010 0.000 0.265 842 S C 0.854 175.501 174.600 0.078 0.000 1.342 842 S CA -0.079 58.165 58.200 0.073 0.000 1.005 842 S CB 0.215 63.432 63.200 0.027 0.000 0.909 842 S HN 0.681 nan 8.310 nan 0.000 0.555 843 N N 0.384 119.120 118.700 0.060 0.000 2.714 843 N HA -0.252 4.494 4.740 0.010 0.000 0.253 843 N C 0.197 175.763 175.510 0.094 0.000 1.024 843 N CA 0.978 54.059 53.050 0.052 0.000 0.726 843 N CB -2.762 35.734 38.487 0.014 0.000 0.908 843 N HN 1.163 nan 8.380 nan 0.000 0.542 844 N N -1.092 117.668 118.700 0.100 0.000 2.725 844 N HA -0.257 4.489 4.740 0.010 0.000 0.251 844 N C 0.171 175.768 175.510 0.145 0.000 1.031 844 N CA 0.973 54.092 53.050 0.115 0.000 0.720 844 N CB -0.852 37.687 38.487 0.085 0.000 0.930 844 N HN 1.056 nan 8.380 nan 0.000 0.543 845 Q N -3.530 116.373 119.800 0.173 0.000 2.494 845 Q HA -0.337 4.008 4.340 0.010 0.000 0.266 845 Q C 0.914 177.000 176.000 0.144 0.000 1.053 845 Q CA 1.136 57.050 55.803 0.185 0.000 1.029 845 Q CB -1.539 27.326 28.738 0.212 0.000 1.423 845 Q HN 0.791 nan 8.270 nan 0.000 0.516 846 H N -0.405 118.688 119.070 0.037 0.000 2.321 846 H HA -0.142 4.420 4.556 0.010 0.000 0.295 846 H C 2.037 177.368 175.328 0.004 0.000 1.102 846 H CA 2.712 58.775 56.048 0.025 0.000 1.266 846 H CB -0.377 29.392 29.762 0.011 0.000 1.363 846 H HN 0.392 nan 8.280 nan 0.000 0.492 847 G N -0.920 107.827 108.800 -0.089 0.000 2.418 847 G HA2 -0.261 3.705 3.960 0.010 0.000 0.217 847 G HA3 -0.261 3.705 3.960 0.010 0.000 0.217 847 G C 1.391 176.171 174.900 -0.201 0.000 1.158 847 G CA 0.843 45.822 45.100 -0.203 0.000 0.771 847 G HN 0.387 nan 8.290 nan 0.000 0.545 848 F N 1.873 121.753 119.950 -0.117 0.000 2.095 848 F HA -0.068 4.465 4.527 0.009 0.000 0.298 848 F C 3.115 178.907 175.800 -0.014 0.000 1.104 848 F CA 1.447 59.417 58.000 -0.049 0.000 1.232 848 F CB -0.604 38.314 39.000 -0.137 0.000 0.987 848 F HN 0.091 nan 8.300 nan 0.000 0.475 849 S N -0.454 115.318 115.700 0.119 0.000 2.368 849 S HA -0.175 4.300 4.470 0.010 0.000 0.225 849 S C 2.161 176.752 174.600 -0.016 0.000 1.030 849 S CA 1.385 59.617 58.200 0.054 0.000 0.999 849 S CB -0.392 62.813 63.200 0.008 0.000 0.844 849 S HN 0.366 nan 8.310 nan 0.000 0.459 850 E N 1.189 121.301 120.200 -0.148 0.000 2.077 850 E HA -0.138 4.218 4.350 0.010 0.000 0.193 850 E C 1.808 178.373 176.600 -0.058 0.000 0.989 850 E CA 1.223 57.536 56.400 -0.145 0.000 0.800 850 E CB -0.721 28.842 29.700 -0.229 0.000 0.746 850 E HN 0.551 nan 8.360 nan 0.000 0.452 851 D N -0.619 119.772 120.400 -0.016 0.000 2.097 851 D HA -0.070 4.575 4.640 0.010 0.000 0.195 851 D C 1.580 177.788 176.300 -0.153 0.000 0.989 851 D CA 0.864 54.855 54.000 -0.013 0.000 0.827 851 D CB -0.408 40.476 40.800 0.139 0.000 0.966 851 D HN 0.253 nan 8.370 nan 0.000 0.456 852 F N 1.334 121.100 119.950 -0.307 0.000 2.234 852 F HA -0.141 4.393 4.527 0.011 0.000 0.299 852 F C 2.443 178.142 175.800 -0.169 0.000 1.087 852 F CA 1.201 58.991 58.000 -0.349 0.000 1.340 852 F CB -0.296 38.562 39.000 -0.238 0.000 1.031 852 F HN -0.161 nan 8.300 nan 0.000 0.500 853 E N 0.103 120.233 120.200 -0.116 0.000 2.077 853 E HA -0.273 4.083 4.350 0.010 0.000 0.193 853 E C 2.235 178.730 176.600 -0.176 0.000 0.989 853 E CA 1.555 57.871 56.400 -0.140 0.000 0.800 853 E CB -0.520 29.148 29.700 -0.053 0.000 0.746 853 E HN 0.710 nan 8.360 nan 0.000 0.452 854 E N -0.739 119.373 120.200 -0.146 0.000 2.077 854 E HA -0.152 4.204 4.350 0.010 0.000 0.193 854 E C 2.153 178.655 176.600 -0.163 0.000 0.989 854 E CA 1.465 57.796 56.400 -0.115 0.000 0.800 854 E CB -0.110 29.552 29.700 -0.062 0.000 0.746 854 E HN 0.370 nan 8.360 nan 0.000 0.452 855 V N 1.201 120.953 119.914 -0.271 0.000 2.343 855 V HA -0.252 3.873 4.120 0.010 0.000 0.247 855 V C 2.400 178.291 176.094 -0.337 0.000 1.051 855 V CA 1.650 63.766 62.300 -0.307 0.000 1.036 855 V CB -0.430 31.130 31.823 -0.439 0.000 0.654 855 V HN 0.332 nan 8.190 nan 0.000 0.451 856 Q N -0.079 119.440 119.800 -0.469 0.000 2.226 856 Q HA -0.127 4.219 4.340 0.010 0.000 0.204 856 Q C 2.342 178.244 176.000 -0.163 0.000 0.975 856 Q CA 1.172 56.776 55.803 -0.331 0.000 0.866 856 Q CB -0.190 28.345 28.738 -0.338 0.000 0.915 856 Q HN 0.548 nan 8.270 nan 0.000 0.440 857 R N -0.133 120.281 120.500 -0.144 0.000 2.362 857 R HA 0.049 4.395 4.340 0.010 0.000 0.227 857 R C 2.241 178.497 176.300 -0.074 0.000 0.905 857 R CA 0.681 56.730 56.100 -0.086 0.000 1.067 857 R CB -1.326 28.932 30.300 -0.069 0.000 1.078 857 R HN 0.663 nan 8.270 nan 0.000 0.516 858 C N -0.050 119.199 119.300 -0.085 0.000 2.472 858 C HA 0.053 4.519 4.460 0.010 0.000 0.278 858 C C 2.036 176.996 174.990 -0.050 0.000 1.447 858 C CA 0.840 59.824 59.018 -0.058 0.000 1.773 858 C CB -1.304 26.406 27.740 -0.050 0.000 1.793 858 C HN 0.537 nan 8.230 nan 0.000 0.544 859 T N -2.809 111.709 114.554 -0.060 0.000 3.085 859 T HA 0.510 4.866 4.350 0.010 0.000 0.264 859 T C 1.592 176.249 174.700 -0.071 0.000 1.019 859 T CA 0.664 62.723 62.100 -0.068 0.000 0.910 859 T CB -0.009 68.814 68.868 -0.075 0.000 1.059 859 T HN 0.557 nan 8.240 nan 0.000 0.542 860 A N 2.990 125.776 122.820 -0.057 0.000 2.024 860 A HA -0.079 4.247 4.320 0.010 0.000 0.220 860 A C 1.873 179.429 177.584 -0.048 0.000 1.164 860 A CA 1.527 53.535 52.037 -0.047 0.000 0.643 860 A CB -0.517 18.460 19.000 -0.037 0.000 0.806 860 A HN 0.694 nan 8.150 nan 0.000 0.451 861 D N -1.451 118.919 120.400 -0.049 0.000 2.427 861 D HA 0.255 4.901 4.640 0.010 0.000 0.224 861 D C 0.038 176.302 176.300 -0.060 0.000 1.157 861 D CA -0.063 53.909 54.000 -0.046 0.000 0.828 861 D CB -0.330 40.450 40.800 -0.035 0.000 0.974 861 D HN 0.413 nan 8.370 nan 0.000 0.498 862 M N 0.260 119.811 119.600 -0.081 0.000 2.326 862 M HA 0.247 4.733 4.480 0.010 0.000 0.306 862 M C -0.495 175.725 176.300 -0.133 0.000 1.054 862 M CA -0.744 54.491 55.300 -0.109 0.000 0.922 862 M CB 2.439 34.962 32.600 -0.129 0.000 1.632 862 M HN -0.213 nan 8.290 nan 0.000 0.436 863 N N 4.331 122.954 118.700 -0.128 0.000 2.406 863 N HA 0.435 5.181 4.740 0.010 0.000 0.251 863 N C -1.726 173.679 175.510 -0.175 0.000 1.069 863 N CA 0.130 53.106 53.050 -0.124 0.000 0.947 863 N CB 0.573 39.008 38.487 -0.088 0.000 1.111 863 N HN 0.674 nan 8.380 nan 0.000 0.497 864 I N 2.303 122.744 120.570 -0.214 0.000 2.447 864 I HA 0.158 4.334 4.170 0.010 0.000 0.287 864 I C 0.542 176.546 176.117 -0.189 0.000 1.023 864 I CA -0.804 60.315 61.300 -0.302 0.000 1.083 864 I CB 2.034 39.655 38.000 -0.632 0.000 1.245 864 I HN 0.372 nan 8.210 nan 0.000 0.434 865 T N 2.186 116.701 114.554 -0.065 0.000 2.934 865 T HA 0.774 5.130 4.350 0.010 0.000 0.283 865 T C 0.037 174.823 174.700 0.142 0.000 1.005 865 T CA -0.702 61.417 62.100 0.033 0.000 1.041 865 T CB 2.060 70.956 68.868 0.047 0.000 1.042 865 T HN 0.701 nan 8.240 nan 0.000 0.505 866 A N 1.332 124.253 122.820 0.167 0.000 3.365 866 A HA 0.421 4.747 4.320 0.010 0.000 0.258 866 A C 1.156 178.827 177.584 0.145 0.000 0.964 866 A CA -0.583 51.588 52.037 0.223 0.000 0.988 866 A CB 0.047 19.212 19.000 0.276 0.000 1.193 866 A HN 0.770 nan 8.150 nan 0.000 0.508 867 E N 0.027 120.291 120.200 0.107 0.000 2.106 867 E HA -0.149 4.207 4.350 0.010 0.000 0.192 867 E C 1.145 177.723 176.600 -0.036 0.000 0.984 867 E CA 1.194 57.597 56.400 0.007 0.000 0.806 867 E CB -0.192 29.477 29.700 -0.052 0.000 0.750 867 E HN 0.804 nan 8.360 nan 0.000 0.458 868 H N 0.359 119.468 119.070 0.064 0.000 2.387 868 H HA 0.010 4.568 4.556 0.003 0.000 0.299 868 H C 2.244 177.419 175.328 -0.256 0.000 1.090 868 H CA 1.327 57.372 56.048 -0.006 0.000 1.332 868 H CB 0.098 29.943 29.762 0.139 0.000 1.386 868 H HN 0.056 nan 8.280 nan 0.000 0.516 869 S N 0.687 116.381 115.700 -0.011 0.000 2.400 869 S HA -0.097 4.379 4.470 0.010 0.000 0.232 869 S C 1.592 176.080 174.600 -0.187 0.000 1.025 869 S CA 0.863 58.966 58.200 -0.161 0.000 0.993 869 S CB 0.002 63.284 63.200 0.137 0.000 0.808 869 S HN 0.437 nan 8.310 nan 0.000 0.478 870 N N 0.512 119.152 118.700 -0.100 0.000 2.214 870 N HA 0.039 4.785 4.740 0.010 0.000 0.214 870 N C -0.091 175.341 175.510 -0.130 0.000 1.132 870 N CA 0.007 53.002 53.050 -0.091 0.000 0.856 870 N CB 0.022 38.485 38.487 -0.041 0.000 1.020 870 N HN 0.455 nan 8.380 nan 0.000 0.509 871 H N 1.984 120.900 119.070 -0.256 0.000 2.928 871 H HA 0.038 4.599 4.556 0.009 0.000 0.338 871 H C -1.445 173.727 175.328 -0.261 0.000 1.047 871 H CA -0.699 55.169 56.048 -0.300 0.000 1.435 871 H CB 1.494 30.945 29.762 -0.518 0.000 1.428 871 H HN -0.048 nan 8.280 nan 0.000 0.590 872 P HA -0.204 nan 4.420 nan 0.000 0.217 872 P C 1.219 178.514 177.300 -0.008 0.000 1.151 872 P CA 1.648 64.613 63.100 -0.226 0.000 0.849 872 P CB 0.306 31.840 31.700 -0.277 0.000 0.787 873 E N -0.855 119.450 120.200 0.174 0.000 2.274 873 E HA -0.118 4.238 4.350 0.010 0.000 0.194 873 E C 1.370 178.021 176.600 0.084 0.000 0.996 873 E CA 1.127 57.625 56.400 0.163 0.000 0.840 873 E CB -0.782 29.015 29.700 0.161 0.000 0.772 873 E HN 0.146 nan 8.360 nan 0.000 0.491 874 N N -0.227 118.417 118.700 -0.093 0.000 2.325 874 N HA 0.047 4.793 4.740 0.010 0.000 0.182 874 N C 1.021 176.380 175.510 -0.250 0.000 1.088 874 N CA 0.190 53.070 53.050 -0.284 0.000 0.879 874 N CB 0.172 38.255 38.487 -0.673 0.000 0.983 874 N HN 0.144 nan 8.380 nan 0.000 0.471 875 K N 0.761 121.093 120.400 -0.113 0.000 2.113 875 K HA -0.163 4.162 4.320 0.010 0.000 0.208 875 K C 1.748 178.335 176.600 -0.023 0.000 1.047 875 K CA 1.233 57.483 56.287 -0.061 0.000 0.928 875 K CB -0.281 32.205 32.500 -0.023 0.000 0.716 875 K HN 0.500 nan 8.250 nan 0.000 0.446 876 H N 0.519 119.576 119.070 -0.022 0.000 2.545 876 H HA 0.000 4.563 4.556 0.011 0.000 0.282 876 H C 0.773 176.103 175.328 0.003 0.000 1.020 876 H CA 0.889 56.927 56.048 -0.016 0.000 1.243 876 H CB 0.065 29.816 29.762 -0.018 0.000 1.377 876 H HN 0.127 nan 8.280 nan 0.000 0.581 877 K N 0.662 120.804 120.400 -0.430 0.000 2.444 877 K HA 0.067 4.393 4.320 0.010 0.000 0.193 877 K C -0.172 176.419 176.600 -0.015 0.000 1.024 877 K CA -0.184 55.960 56.287 -0.239 0.000 1.077 877 K CB 0.361 32.774 32.500 -0.146 0.000 0.833 877 K HN 0.194 nan 8.250 nan 0.000 0.517 878 N N 1.345 120.044 118.700 -0.002 0.000 2.419 878 N HA 0.087 4.833 4.740 0.010 0.000 0.277 878 N C 0.340 175.837 175.510 -0.022 0.000 1.006 878 N CA -0.113 52.961 53.050 0.039 0.000 0.923 878 N CB 1.680 40.207 38.487 0.067 0.000 1.140 878 N HN 0.027 nan 8.380 nan 0.000 0.488 879 R N 1.946 122.418 120.500 -0.047 0.000 2.115 879 R HA -0.009 4.337 4.340 0.010 0.000 0.226 879 R C -0.421 175.612 176.300 -0.444 0.000 1.100 879 R CA 1.289 57.250 56.100 -0.230 0.000 0.980 879 R CB 0.201 30.366 30.300 -0.226 0.000 0.875 879 R HN 0.521 nan 8.270 nan 0.000 0.445 880 Y N -0.834 119.471 120.300 0.008 0.000 2.391 880 Y HA 0.215 4.770 4.550 0.009 0.000 0.341 880 Y C 0.706 176.614 175.900 0.014 0.000 0.965 880 Y CA -0.819 57.285 58.100 0.006 0.000 1.067 880 Y CB 1.550 40.009 38.460 -0.003 0.000 1.199 880 Y HN -0.150 nan 8.280 nan 0.000 0.450 881 I N 1.796 122.449 120.570 0.138 0.000 2.361 881 I HA -0.290 3.886 4.170 0.010 0.000 0.251 881 I C 0.862 177.037 176.117 0.098 0.000 1.133 881 I CA 1.667 63.018 61.300 0.085 0.000 1.413 881 I CB 0.200 38.234 38.000 0.056 0.000 1.073 881 I HN 0.686 nan 8.210 nan 0.000 0.424 882 N N 0.560 119.328 118.700 0.115 0.000 2.236 882 N HA 0.185 4.931 4.740 0.010 0.000 0.196 882 N C -0.242 175.366 175.510 0.165 0.000 1.114 882 N CA 0.243 53.361 53.050 0.113 0.000 0.859 882 N CB 0.687 39.208 38.487 0.056 0.000 0.982 882 N HN 0.202 nan 8.380 nan 0.000 0.493 883 I N 2.423 123.089 120.570 0.160 0.000 2.330 883 I HA 0.314 4.490 4.170 0.010 0.000 0.286 883 I C 0.194 176.389 176.117 0.130 0.000 1.025 883 I CA -0.247 61.153 61.300 0.167 0.000 1.197 883 I CB 0.353 38.430 38.000 0.128 0.000 1.358 883 I HN -0.216 nan 8.210 nan 0.000 0.467 884 L N 4.402 125.678 121.223 0.089 0.000 2.298 884 L HA 0.855 5.201 4.340 0.010 0.000 0.268 884 L C 0.277 177.128 176.870 -0.033 0.000 1.010 884 L CA -0.996 53.886 54.840 0.071 0.000 0.812 884 L CB 1.810 43.929 42.059 0.101 0.000 1.331 884 L HN 0.567 nan 8.230 nan 0.000 0.450 885 A N 0.122 122.967 122.820 0.042 0.000 2.310 885 A HA 0.585 4.911 4.320 0.010 0.000 0.304 885 A C -1.157 176.478 177.584 0.085 0.000 1.231 885 A CA -0.435 51.583 52.037 -0.032 0.000 0.799 885 A CB 0.141 19.126 19.000 -0.025 0.000 1.162 885 A HN 0.404 nan 8.150 nan 0.000 0.486 886 Y N 1.590 121.879 120.300 -0.019 0.000 2.702 886 Y HA -0.046 4.513 4.550 0.014 0.000 0.336 886 Y C 1.377 177.275 175.900 -0.002 0.000 1.235 886 Y CA -0.044 58.057 58.100 0.001 0.000 1.492 886 Y CB 0.326 38.753 38.460 -0.055 0.000 1.308 886 Y HN 0.745 nan 8.280 nan 0.000 0.589 887 D N 0.663 121.228 120.400 0.276 0.000 2.144 887 D HA -0.193 4.453 4.640 0.010 0.000 0.199 887 D C 1.981 178.377 176.300 0.161 0.000 0.984 887 D CA 1.735 55.873 54.000 0.230 0.000 0.834 887 D CB -0.187 40.780 40.800 0.278 0.000 0.955 887 D HN 0.788 nan 8.370 nan 0.000 0.465 888 H N 0.046 119.187 119.070 0.119 0.000 2.524 888 H HA 0.082 4.643 4.556 0.008 0.000 0.282 888 H C 1.233 176.627 175.328 0.110 0.000 1.016 888 H CA 1.426 57.526 56.048 0.087 0.000 1.270 888 H CB 0.042 29.831 29.762 0.045 0.000 1.394 888 H HN 0.114 nan 8.280 nan 0.000 0.568 889 S N 0.373 115.841 115.700 -0.387 0.000 2.666 889 S HA 0.129 4.605 4.470 0.010 0.000 0.239 889 S C 0.849 175.416 174.600 -0.056 0.000 1.031 889 S CA -0.890 57.198 58.200 -0.186 0.000 1.015 889 S CB 0.290 63.279 63.200 -0.351 0.000 0.981 889 S HN 0.523 nan 8.310 nan 0.000 0.547 890 R N 1.107 121.559 120.500 -0.081 0.000 2.643 890 R HA 0.440 4.786 4.340 0.010 0.000 0.270 890 R C -0.727 175.439 176.300 -0.222 0.000 1.061 890 R CA -0.464 55.545 56.100 -0.152 0.000 1.107 890 R CB 0.221 30.464 30.300 -0.095 0.000 0.999 890 R HN 0.049 nan 8.270 nan 0.000 0.460 891 V N 3.199 122.855 119.914 -0.430 0.000 2.488 891 V HA 0.148 4.274 4.120 0.010 0.000 0.277 891 V C 0.278 176.222 176.094 -0.250 0.000 1.046 891 V CA -0.265 61.739 62.300 -0.492 0.000 0.986 891 V CB 0.888 32.319 31.823 -0.653 0.000 0.989 891 V HN 0.711 nan 8.190 nan 0.000 0.475 892 K N 5.488 125.821 120.400 -0.112 0.000 2.185 892 K HA 0.604 4.930 4.320 0.010 0.000 0.269 892 K C -0.861 175.708 176.600 -0.052 0.000 0.987 892 K CA -0.553 55.686 56.287 -0.080 0.000 0.865 892 K CB 1.709 34.187 32.500 -0.037 0.000 1.090 892 K HN 0.493 nan 8.250 nan 0.000 0.450 893 L N 3.119 124.311 121.223 -0.052 0.000 2.395 893 L HA 0.313 4.659 4.340 0.010 0.000 0.269 893 L C 0.677 177.553 176.870 0.010 0.000 1.133 893 L CA -0.678 54.154 54.840 -0.014 0.000 0.812 893 L CB 0.425 42.480 42.059 -0.008 0.000 1.125 893 L HN 0.419 nan 8.230 nan 0.000 0.452 894 R N 2.193 122.711 120.500 0.029 0.000 2.585 894 R HA 0.081 4.426 4.340 0.010 0.000 0.275 894 R C -2.203 174.114 176.300 0.029 0.000 1.018 894 R CA -1.390 54.729 56.100 0.033 0.000 1.072 894 R CB -0.264 30.065 30.300 0.049 0.000 0.953 894 R HN 0.319 nan 8.270 nan 0.000 0.419 895 P HA 0.005 nan 4.420 nan 0.000 0.268 895 P C -0.388 176.925 177.300 0.023 0.000 1.205 895 P CA 0.125 63.235 63.100 0.017 0.000 0.771 895 P CB 0.512 32.214 31.700 0.004 0.000 0.858 896 L N 4.566 125.805 121.223 0.026 0.000 2.418 896 L HA 0.358 4.704 4.340 0.010 0.000 0.265 896 L C -1.475 175.406 176.870 0.019 0.000 1.143 896 L CA -1.904 52.953 54.840 0.028 0.000 0.809 896 L CB -0.374 41.707 42.059 0.037 0.000 1.124 896 L HN 0.307 nan 8.230 nan 0.000 0.456 902 K N 1.231 121.561 120.400 -0.117 0.000 2.032 902 K HA -0.010 4.315 4.320 0.010 0.000 0.209 902 K C 1.148 177.503 176.600 -0.408 0.000 1.048 902 K CA 2.154 58.263 56.287 -0.297 0.000 0.927 902 K CB -0.386 31.848 32.500 -0.443 0.000 0.712 902 K HN 0.631 nan 8.250 nan 0.000 0.441 903 H N -0.485 118.573 119.070 -0.022 0.000 2.519 903 H HA 0.180 4.741 4.556 0.008 0.000 0.289 903 H C 1.160 176.525 175.328 0.061 0.000 1.040 903 H CA 0.743 56.791 56.048 -0.000 0.000 1.165 903 H CB 0.157 29.870 29.762 -0.081 0.000 1.462 903 H HN 0.323 nan 8.280 nan 0.000 0.555 904 S N 0.510 116.270 115.700 0.100 0.000 2.555 904 S HA -0.132 4.344 4.470 0.010 0.000 0.230 904 S C 1.404 176.053 174.600 0.082 0.000 0.978 904 S CA 0.809 59.066 58.200 0.096 0.000 0.934 904 S CB -0.075 63.163 63.200 0.063 0.000 0.766 904 S HN 0.385 nan 8.310 nan 0.000 0.533 905 D N -0.245 120.200 120.400 0.075 0.000 2.363 905 D HA -0.049 4.596 4.640 0.010 0.000 0.226 905 D C 0.205 176.536 176.300 0.051 0.000 1.020 905 D CA -0.174 53.852 54.000 0.042 0.000 0.892 905 D CB -0.596 40.206 40.800 0.003 0.000 0.900 905 D HN 0.578 nan 8.370 nan 0.000 0.531 906 Y N 0.610 120.909 120.300 -0.002 0.000 2.313 906 Y HA 0.507 5.061 4.550 0.006 0.000 0.332 906 Y C -0.688 175.191 175.900 -0.035 0.000 1.071 906 Y CA -1.067 57.022 58.100 -0.018 0.000 1.169 906 Y CB 0.690 39.169 38.460 0.032 0.000 1.192 906 Y HN -0.061 nan 8.280 nan 0.000 0.487 907 I N 5.773 125.794 120.570 -0.916 0.000 2.752 907 I HA 0.275 4.451 4.170 0.010 0.000 0.295 907 I C -1.288 174.228 176.117 -1.002 0.000 1.219 907 I CA -0.856 59.985 61.300 -0.765 0.000 1.030 907 I CB 1.696 39.481 38.000 -0.358 0.000 1.259 907 I HN 0.652 nan 8.210 nan 0.000 0.423 908 N N 6.150 124.486 118.700 -0.607 0.000 2.739 908 N HA 0.500 5.246 4.740 0.010 0.000 0.266 908 N C -1.237 174.127 175.510 -0.244 0.000 1.168 908 N CA 0.263 53.118 53.050 -0.324 0.000 1.055 908 N CB 0.228 38.682 38.487 -0.054 0.000 1.393 908 N HN 0.670 nan 8.380 nan 0.000 0.514 909 A N 2.842 125.484 122.820 -0.297 0.000 2.589 909 A HA 0.608 4.933 4.320 0.010 0.000 0.296 909 A C -1.259 176.144 177.584 -0.301 0.000 1.062 909 A CA -0.888 50.987 52.037 -0.270 0.000 0.686 909 A CB 1.084 19.897 19.000 -0.312 0.000 1.282 909 A HN 0.587 nan 8.150 nan 0.000 0.404 910 N N -0.249 118.289 118.700 -0.270 0.000 2.242 910 N HA 0.599 5.345 4.740 0.010 0.000 0.292 910 N C -1.571 173.800 175.510 -0.231 0.000 1.125 910 N CA -0.486 52.405 53.050 -0.265 0.000 0.783 910 N CB 1.111 39.491 38.487 -0.177 0.000 1.558 910 N HN 0.559 nan 8.380 nan 0.000 0.472 911 Y N 0.229 120.489 120.300 -0.066 0.000 2.411 911 Y HA 0.375 4.929 4.550 0.006 0.000 0.333 911 Y C 0.263 176.165 175.900 0.003 0.000 1.186 911 Y CA -0.242 57.846 58.100 -0.020 0.000 1.381 911 Y CB 0.525 38.971 38.460 -0.024 0.000 1.273 911 Y HN 0.083 nan 8.280 nan 0.000 0.546 912 V N 3.563 123.629 119.914 0.253 0.000 2.686 912 V HA 0.213 4.339 4.120 0.010 0.000 0.306 912 V C -0.611 175.679 176.094 0.328 0.000 1.065 912 V CA -1.335 61.091 62.300 0.211 0.000 0.894 912 V CB 1.933 33.853 31.823 0.161 0.000 1.004 912 V HN 0.639 nan 8.190 nan 0.000 0.424 913 D N 2.447 123.014 120.400 0.278 0.000 2.368 913 D HA 0.440 5.086 4.640 0.010 0.000 0.240 913 D C 0.501 177.143 176.300 0.571 0.000 1.169 913 D CA 0.538 54.749 54.000 0.352 0.000 0.906 913 D CB 1.501 42.551 40.800 0.417 0.000 1.187 913 D HN 0.747 nan 8.370 nan 0.000 0.435 914 G N -0.612 108.423 108.800 0.391 0.000 2.642 914 G HA2 0.270 4.236 3.960 0.010 0.000 0.291 914 G HA3 0.270 4.236 3.960 0.010 0.000 0.291 914 G C 0.363 175.419 174.900 0.259 0.000 1.345 914 G CA -0.508 44.831 45.100 0.398 0.000 1.043 914 G HN 0.577 nan 8.290 nan 0.000 0.528 915 Y N -0.886 119.366 120.300 -0.079 0.000 2.293 915 Y HA 0.056 4.612 4.550 0.011 0.000 0.291 915 Y C 1.401 177.271 175.900 -0.049 0.000 1.137 915 Y CA 1.504 59.483 58.100 -0.203 0.000 1.202 915 Y CB 0.174 38.417 38.460 -0.361 0.000 0.990 915 Y HN 0.363 nan 8.280 nan 0.000 0.537 916 N N 0.321 118.474 118.700 -0.911 0.000 2.466 916 N HA 0.132 4.878 4.740 0.010 0.000 0.272 916 N C -1.544 173.733 175.510 -0.389 0.000 1.455 916 N CA -0.377 52.220 53.050 -0.755 0.000 0.875 916 N CB 0.408 38.164 38.487 -1.218 0.000 1.372 916 N HN 0.378 nan 8.380 nan 0.000 0.492 917 K N 0.308 120.572 120.400 -0.227 0.000 2.619 917 K HA 0.562 4.888 4.320 0.010 0.000 0.251 917 K C -1.252 175.315 176.600 -0.054 0.000 0.987 917 K CA -0.618 55.584 56.287 -0.141 0.000 0.844 917 K CB 1.228 33.634 32.500 -0.157 0.000 1.237 917 K HN 0.076 nan 8.250 nan 0.000 0.447 918 A N 3.668 126.461 122.820 -0.044 0.000 2.511 918 A HA 0.168 4.494 4.320 0.010 0.000 0.242 918 A C -0.137 177.426 177.584 -0.034 0.000 1.069 918 A CA 0.471 52.503 52.037 -0.009 0.000 0.763 918 A CB -0.139 18.841 19.000 -0.034 0.000 1.001 918 A HN 0.948 nan 8.150 nan 0.000 0.498 919 K N 0.386 120.796 120.400 0.016 0.000 3.096 919 K HA -0.253 4.073 4.320 0.010 0.000 0.266 919 K C 1.006 177.603 176.600 -0.005 0.000 1.043 919 K CA 0.496 56.793 56.287 0.016 0.000 0.758 919 K CB -1.934 30.457 32.500 -0.182 0.000 1.260 919 K HN 1.006 nan 8.250 nan 0.000 0.481 920 A N -0.392 122.389 122.820 -0.064 0.000 2.014 920 A HA -0.024 4.302 4.320 0.010 0.000 0.218 920 A C 0.392 177.718 177.584 -0.430 0.000 1.163 920 A CA 1.090 52.936 52.037 -0.319 0.000 0.652 920 A CB -0.044 18.635 19.000 -0.534 0.000 0.808 920 A HN 0.392 nan 8.150 nan 0.000 0.449 921 Y N -1.956 118.413 120.300 0.115 0.000 2.570 921 Y HA 0.668 5.222 4.550 0.008 0.000 0.345 921 Y C -0.274 175.679 175.900 0.089 0.000 1.014 921 Y CA -1.193 56.965 58.100 0.097 0.000 1.063 921 Y CB 1.336 39.863 38.460 0.112 0.000 1.272 921 Y HN -0.071 nan 8.280 nan 0.000 0.477 922 I N 2.186 122.869 120.570 0.190 0.000 2.355 922 I HA 0.578 4.754 4.170 0.010 0.000 0.288 922 I C -0.491 175.633 176.117 0.011 0.000 0.999 922 I CA -0.757 60.554 61.300 0.018 0.000 1.163 922 I CB 1.269 39.196 38.000 -0.120 0.000 1.316 922 I HN 0.721 nan 8.210 nan 0.000 0.454 923 A N 4.764 127.571 122.820 -0.022 0.000 2.260 923 A HA 0.750 5.076 4.320 0.010 0.000 0.308 923 A C -0.185 177.356 177.584 -0.073 0.000 1.254 923 A CA -0.246 51.769 52.037 -0.038 0.000 0.874 923 A CB 1.054 20.025 19.000 -0.049 0.000 1.153 923 A HN 0.625 nan 8.150 nan 0.000 0.527 924 T N 1.095 115.629 114.554 -0.033 0.000 2.868 924 T HA 0.473 4.829 4.350 0.010 0.000 0.306 924 T C -0.400 174.307 174.700 0.013 0.000 1.224 924 T CA -0.568 61.504 62.100 -0.046 0.000 1.012 924 T CB 1.157 69.976 68.868 -0.082 0.000 1.221 924 T HN 0.897 nan 8.240 nan 0.000 0.499 925 Q N 1.333 121.128 119.800 -0.009 0.000 2.443 925 Q HA 0.509 4.855 4.340 0.010 0.000 0.232 925 Q C 0.570 176.528 176.000 -0.070 0.000 1.026 925 Q CA -0.662 55.155 55.803 0.024 0.000 0.924 925 Q CB 0.055 28.818 28.738 0.042 0.000 1.256 925 Q HN 0.747 nan 8.270 nan 0.000 0.519 926 G N 2.185 110.977 108.800 -0.014 0.000 2.334 926 G HA2 0.275 4.241 3.960 0.010 0.000 0.261 926 G HA3 0.275 4.241 3.960 0.010 0.000 0.261 926 G C -2.241 172.528 174.900 -0.219 0.000 1.257 926 G CA -0.954 44.041 45.100 -0.174 0.000 0.935 926 G HN 0.551 nan 8.290 nan 0.000 0.480 927 P HA 0.127 nan 4.420 nan 0.000 0.269 927 P C 0.011 177.291 177.300 -0.034 0.000 1.215 927 P CA -0.157 62.776 63.100 -0.279 0.000 0.780 927 P CB 1.234 32.576 31.700 -0.597 0.000 0.898 928 L N 2.297 123.473 121.223 -0.079 0.000 2.399 928 L HA 0.281 4.627 4.340 0.010 0.000 0.265 928 L C 2.064 178.608 176.870 -0.544 0.000 1.089 928 L CA -0.638 54.098 54.840 -0.172 0.000 0.802 928 L CB 0.302 42.278 42.059 -0.137 0.000 1.180 928 L HN 0.328 nan 8.230 nan 0.000 0.454 929 K N 0.386 120.317 120.400 -0.781 0.000 2.074 929 K HA -0.194 4.132 4.320 0.010 0.000 0.209 929 K C 1.963 178.142 176.600 -0.702 0.000 1.048 929 K CA 1.887 57.399 56.287 -1.291 0.000 0.926 929 K CB -0.217 31.910 32.500 -0.621 0.000 0.713 929 K HN 0.786 nan 8.250 nan 0.000 0.444 930 S N 0.093 115.605 115.700 -0.312 0.000 2.507 930 S HA -0.097 4.379 4.470 0.010 0.000 0.235 930 S C 1.704 176.296 174.600 -0.012 0.000 0.988 930 S CA 1.402 59.551 58.200 -0.084 0.000 0.944 930 S CB -0.360 62.876 63.200 0.060 0.000 0.762 930 S HN 0.418 nan 8.310 nan 0.000 0.526 931 T N -2.861 111.658 114.554 -0.059 0.000 3.084 931 T HA 0.384 4.740 4.350 0.010 0.000 0.270 931 T C 0.927 175.742 174.700 0.191 0.000 1.008 931 T CA -0.486 61.643 62.100 0.049 0.000 0.900 931 T CB -0.475 68.397 68.868 0.007 0.000 1.084 931 T HN 0.118 nan 8.240 nan 0.000 0.538 932 F N 2.987 122.977 119.950 0.068 0.000 2.095 932 F HA 0.040 4.572 4.527 0.009 0.000 0.298 932 F C 2.302 178.260 175.800 0.264 0.000 1.104 932 F CA 0.824 58.895 58.000 0.119 0.000 1.232 932 F CB -0.916 38.248 39.000 0.272 0.000 0.987 932 F HN 0.373 nan 8.300 nan 0.000 0.475 933 E N -0.084 120.400 120.200 0.473 0.000 2.058 933 E HA -0.215 4.141 4.350 0.010 0.000 0.194 933 E C 1.822 178.591 176.600 0.282 0.000 0.997 933 E CA 1.445 58.075 56.400 0.383 0.000 0.801 933 E CB -0.275 29.587 29.700 0.270 0.000 0.746 933 E HN 0.343 nan 8.360 nan 0.000 0.450 934 D N 0.336 120.860 120.400 0.207 0.000 2.117 934 D HA -0.157 4.489 4.640 0.010 0.000 0.197 934 D C 1.665 178.018 176.300 0.089 0.000 0.987 934 D CA 0.741 54.813 54.000 0.121 0.000 0.829 934 D CB -0.393 40.451 40.800 0.074 0.000 0.961 934 D HN 0.094 nan 8.370 nan 0.000 0.460 935 F N -0.213 119.680 119.950 -0.094 0.000 2.075 935 F HA -0.174 4.359 4.527 0.010 0.000 0.297 935 F C 2.016 177.621 175.800 -0.324 0.000 1.113 935 F CA 1.530 59.344 58.000 -0.311 0.000 1.218 935 F CB -0.421 38.281 39.000 -0.496 0.000 0.984 935 F HN -0.039 nan 8.300 nan 0.000 0.472 936 W N 0.377 121.726 121.300 0.081 0.000 2.436 936 W HA -0.025 4.641 4.660 0.011 0.000 0.284 936 W C 2.708 179.242 176.519 0.024 0.000 1.225 936 W CA 1.067 58.407 57.345 -0.008 0.000 1.271 936 W CB -0.383 29.098 29.460 0.034 0.000 1.114 936 W HN -0.093 nan 8.180 nan 0.000 0.559 937 R N 0.448 121.091 120.500 0.238 0.000 2.092 937 R HA -0.167 4.179 4.340 0.010 0.000 0.231 937 R C 2.206 178.580 176.300 0.124 0.000 1.119 937 R CA 1.684 57.897 56.100 0.188 0.000 0.970 937 R CB -0.501 29.880 30.300 0.135 0.000 0.864 937 R HN 0.183 nan 8.270 nan 0.000 0.440 938 M N 0.214 119.801 119.600 -0.023 0.000 2.086 938 M HA -0.183 4.303 4.480 0.010 0.000 0.261 938 M C 1.883 178.109 176.300 -0.124 0.000 1.067 938 M CA 1.788 57.016 55.300 -0.119 0.000 1.116 938 M CB -0.084 32.355 32.600 -0.267 0.000 1.348 938 M HN 0.221 nan 8.290 nan 0.000 0.407 939 I N -0.599 119.849 120.570 -0.203 0.000 2.208 939 I HA -0.354 3.822 4.170 0.010 0.000 0.245 939 I C 2.382 178.533 176.117 0.057 0.000 1.097 939 I CA 1.567 62.783 61.300 -0.139 0.000 1.363 939 I CB -0.672 37.217 38.000 -0.184 0.000 1.051 939 I HN 0.662 nan 8.210 nan 0.000 0.413 940 W N 2.216 123.528 121.300 0.020 0.000 2.380 940 W HA -0.184 4.481 4.660 0.009 0.000 0.317 940 W C 2.306 178.837 176.519 0.020 0.000 1.196 940 W CA 1.637 59.011 57.345 0.049 0.000 1.307 940 W CB -0.255 29.251 29.460 0.076 0.000 1.157 940 W HN 0.160 nan 8.180 nan 0.000 0.483 941 E N -0.234 120.086 120.200 0.200 0.000 2.118 941 E HA -0.256 4.100 4.350 0.010 0.000 0.195 941 E C 1.923 178.507 176.600 -0.026 0.000 0.992 941 E CA 1.109 57.567 56.400 0.097 0.000 0.804 941 E CB -0.255 29.519 29.700 0.124 0.000 0.741 941 E HN 0.264 nan 8.360 nan 0.000 0.458 942 Q N 0.229 120.005 119.800 -0.040 0.000 2.360 942 Q HA 0.006 4.352 4.340 0.010 0.000 0.202 942 Q C 0.139 176.088 176.000 -0.085 0.000 0.915 942 Q CA 0.066 55.846 55.803 -0.038 0.000 0.943 942 Q CB 0.217 28.944 28.738 -0.019 0.000 1.064 942 Q HN 0.194 nan 8.270 nan 0.000 0.511 943 N N 0.716 119.319 118.700 -0.162 0.000 2.735 943 N HA -0.130 4.616 4.740 0.010 0.000 0.248 943 N C -1.200 174.241 175.510 -0.116 0.000 1.083 943 N CA 0.802 53.735 53.050 -0.196 0.000 0.703 943 N CB -1.217 37.164 38.487 -0.176 0.000 1.005 943 N HN 0.037 nan 8.380 nan 0.000 0.550 944 T N -0.799 113.701 114.554 -0.090 0.000 2.870 944 T HA 0.459 4.815 4.350 0.010 0.000 0.300 944 T C 1.446 176.138 174.700 -0.012 0.000 0.989 944 T CA 0.308 62.375 62.100 -0.054 0.000 1.139 944 T CB 1.247 70.064 68.868 -0.086 0.000 0.920 944 T HN 0.425 nan 8.240 nan 0.000 0.537 945 G N 2.507 111.315 108.800 0.014 0.000 2.944 945 G HA2 0.303 4.269 3.960 0.010 0.000 0.220 945 G HA3 0.303 4.269 3.960 0.010 0.000 0.220 945 G C 0.148 175.115 174.900 0.111 0.000 1.100 945 G CA -0.118 45.020 45.100 0.062 0.000 0.780 945 G HN 0.559 nan 8.290 nan 0.000 0.539 946 I N 1.407 122.035 120.570 0.096 0.000 2.499 946 I HA 0.485 4.661 4.170 0.010 0.000 0.288 946 I C -1.001 175.186 176.117 0.117 0.000 1.048 946 I CA -1.258 60.129 61.300 0.146 0.000 1.062 946 I CB 1.860 39.933 38.000 0.121 0.000 1.238 946 I HN -0.138 nan 8.210 nan 0.000 0.426 947 I N 5.780 126.453 120.570 0.172 0.000 2.404 947 I HA 0.440 4.616 4.170 0.010 0.000 0.293 947 I C -0.403 175.813 176.117 0.165 0.000 0.992 947 I CA -0.907 60.484 61.300 0.152 0.000 1.149 947 I CB 2.262 40.390 38.000 0.213 0.000 1.315 947 I HN 0.123 nan 8.210 nan 0.000 0.446 948 V N 7.166 127.110 119.914 0.050 0.000 2.334 948 V HA 0.387 4.513 4.120 0.010 0.000 0.281 948 V C -0.167 175.853 176.094 -0.123 0.000 1.016 948 V CA -0.482 61.798 62.300 -0.033 0.000 0.832 948 V CB 1.498 33.079 31.823 -0.404 0.000 0.999 948 V HN 0.698 nan 8.190 nan 0.000 0.439 949 M N 6.896 126.464 119.600 -0.054 0.000 2.167 949 M HA 0.595 5.081 4.480 0.010 0.000 0.333 949 M C -0.881 175.355 176.300 -0.107 0.000 1.030 949 M CA -0.307 54.761 55.300 -0.387 0.000 0.963 949 M CB 1.029 33.431 32.600 -0.330 0.000 1.589 949 M HN 0.583 nan 8.290 nan 0.000 0.431 950 I N 4.154 124.591 120.570 -0.221 0.000 3.064 950 I HA 0.307 4.482 4.170 0.010 0.000 0.340 950 I C -0.266 175.782 176.117 -0.114 0.000 1.405 950 I CA -0.182 61.038 61.300 -0.132 0.000 0.912 950 I CB 0.511 38.323 38.000 -0.313 0.000 1.993 950 I HN 0.695 nan 8.210 nan 0.000 0.547 951 T N 0.099 114.687 114.554 0.058 0.000 2.830 951 T HA 0.339 4.695 4.350 0.010 0.000 0.322 951 T C -1.157 173.717 174.700 0.291 0.000 1.501 951 T CA -0.543 61.629 62.100 0.120 0.000 1.036 951 T CB 1.866 70.782 68.868 0.081 0.000 1.379 951 T HN 0.121 nan 8.240 nan 0.000 0.493 952 N N 1.887 120.748 118.700 0.270 0.000 2.476 952 N HA 0.425 5.171 4.740 0.010 0.000 0.275 952 N C 1.515 177.172 175.510 0.244 0.000 1.190 952 N CA -0.491 52.748 53.050 0.315 0.000 0.977 952 N CB 1.185 39.801 38.487 0.214 0.000 1.200 952 N HN 0.539 nan 8.380 nan 0.000 0.515 953 L N 0.219 121.588 121.223 0.244 0.000 2.046 953 L HA -0.045 4.301 4.340 0.010 0.000 0.208 953 L C 0.430 177.376 176.870 0.127 0.000 1.077 953 L CA 1.018 55.962 54.840 0.174 0.000 0.747 953 L CB -0.087 42.049 42.059 0.128 0.000 0.896 953 L HN 0.191 nan 8.230 nan 0.000 0.432 954 V N -0.312 119.671 119.914 0.115 0.000 2.531 954 V HA 0.260 4.386 4.120 0.010 0.000 0.301 954 V C -0.656 175.494 176.094 0.094 0.000 1.034 954 V CA -0.718 61.635 62.300 0.088 0.000 0.865 954 V CB 1.805 33.667 31.823 0.065 0.000 0.995 954 V HN 0.107 nan 8.190 nan 0.000 0.424 955 E N 3.898 124.151 120.200 0.089 0.000 2.102 955 E HA 0.438 4.794 4.350 0.010 0.000 0.263 955 E C -0.692 175.949 176.600 0.069 0.000 0.894 955 E CA -0.840 55.613 56.400 0.088 0.000 0.746 955 E CB 0.985 30.746 29.700 0.102 0.000 1.129 955 E HN 0.490 nan 8.360 nan 0.000 0.416 956 K N 1.700 122.136 120.400 0.059 0.000 3.148 956 K HA -0.242 4.084 4.320 0.010 0.000 0.267 956 K C 0.610 177.235 176.600 0.042 0.000 0.996 956 K CA 1.066 57.381 56.287 0.046 0.000 0.737 956 K CB -2.053 30.473 32.500 0.044 0.000 1.308 956 K HN 1.043 nan 8.250 nan 0.000 0.470 957 G N -1.142 107.683 108.800 0.042 0.000 2.195 957 G HA2 -0.357 3.608 3.960 0.010 0.000 0.246 957 G HA3 -0.357 3.608 3.960 0.010 0.000 0.246 957 G C -0.076 174.847 174.900 0.038 0.000 0.984 957 G CA 0.269 45.390 45.100 0.036 0.000 0.633 957 G HN 0.381 nan 8.290 nan 0.000 0.525 958 R N 0.120 120.649 120.500 0.048 0.000 2.294 958 R HA 0.565 4.911 4.340 0.010 0.000 0.319 958 R C 0.234 176.570 176.300 0.060 0.000 0.984 958 R CA -0.969 55.162 56.100 0.052 0.000 0.861 958 R CB 1.152 31.489 30.300 0.061 0.000 1.104 958 R HN 0.147 nan 8.270 nan 0.000 0.451 959 R N 2.469 122.998 120.500 0.049 0.000 2.370 959 R HA 0.030 4.376 4.340 0.010 0.000 0.309 959 R C 0.134 176.474 176.300 0.067 0.000 1.059 959 R CA 0.464 56.593 56.100 0.048 0.000 0.981 959 R CB 0.488 30.800 30.300 0.020 0.000 0.972 959 R HN 0.447 nan 8.270 nan 0.000 0.437 960 K N 2.694 123.149 120.400 0.093 0.000 2.399 960 K HA 0.188 4.514 4.320 0.010 0.000 0.196 960 K C -0.184 176.494 176.600 0.130 0.000 1.117 960 K CA 0.348 56.712 56.287 0.128 0.000 0.965 960 K CB 0.142 32.725 32.500 0.139 0.000 0.983 960 K HN 0.531 nan 8.250 nan 0.000 0.531 961 C N 1.704 121.078 119.300 0.123 0.000 3.181 961 C HA 0.395 4.861 4.460 0.010 0.000 0.362 961 C C -1.644 173.427 174.990 0.134 0.000 1.125 961 C CA -0.895 58.209 59.018 0.143 0.000 1.265 961 C CB 1.106 28.986 27.740 0.234 0.000 1.632 961 C HN 0.295 nan 8.230 nan 0.000 0.525 962 D N 2.271 122.767 120.400 0.161 0.000 2.253 962 D HA 0.210 4.856 4.640 0.010 0.000 0.249 962 D C -0.348 176.080 176.300 0.212 0.000 1.049 962 D CA 0.127 54.252 54.000 0.208 0.000 0.929 962 D CB 1.234 42.183 40.800 0.248 0.000 1.176 962 D HN 0.687 nan 8.370 nan 0.000 0.437 963 Q N 1.656 121.466 119.800 0.017 0.000 2.369 963 Q HA 0.020 4.366 4.340 0.010 0.000 0.247 963 Q C -0.221 175.420 176.000 -0.599 0.000 1.083 963 Q CA -0.332 55.159 55.803 -0.520 0.000 0.905 963 Q CB 0.062 28.381 28.738 -0.699 0.000 1.305 963 Q HN 0.541 nan 8.270 nan 0.000 0.465 964 Y N 2.453 122.343 120.300 -0.682 0.000 2.461 964 Y HA 0.278 4.835 4.550 0.011 0.000 0.277 964 Y C -0.767 174.967 175.900 -0.277 0.000 1.182 964 Y CA -1.208 56.231 58.100 -1.102 0.000 1.276 964 Y CB -0.347 37.450 38.460 -1.105 0.000 1.087 964 Y HN 0.448 nan 8.280 nan 0.000 0.519 965 W N 0.273 121.368 121.300 -0.342 0.000 2.882 965 W HA 0.805 5.471 4.660 0.009 0.000 0.345 965 W C -3.172 173.395 176.519 0.079 0.000 1.125 965 W CA -3.249 54.044 57.345 -0.088 0.000 1.167 965 W CB 0.695 30.043 29.460 -0.186 0.000 1.431 965 W HN -0.333 nan 8.180 nan 0.000 0.543 966 P HA 0.101 nan 4.420 nan 0.000 0.276 966 P C 0.623 178.065 177.300 0.237 0.000 1.235 966 P CA 0.136 63.345 63.100 0.182 0.000 0.772 966 P CB 1.683 33.505 31.700 0.203 0.000 0.871 967 T N 0.283 114.871 114.554 0.056 0.000 2.788 967 T HA -0.059 4.297 4.350 0.010 0.000 0.268 967 T C 0.628 175.415 174.700 0.145 0.000 1.044 967 T CA 1.410 63.571 62.100 0.101 0.000 1.139 967 T CB -0.097 68.781 68.868 0.017 0.000 0.867 967 T HN 0.682 nan 8.240 nan 0.000 0.454 968 E N -0.257 120.008 120.200 0.109 0.000 2.390 968 E HA 0.537 4.893 4.350 0.010 0.000 0.277 968 E C -0.270 176.381 176.600 0.084 0.000 0.939 968 E CA -1.077 55.378 56.400 0.092 0.000 0.769 968 E CB 0.892 30.624 29.700 0.054 0.000 1.251 968 E HN 0.522 nan 8.360 nan 0.000 0.450 969 N N -0.117 118.628 118.700 0.075 0.000 1.192 969 N HA -0.224 4.522 4.740 0.010 0.000 0.127 969 N C -0.275 175.282 175.510 0.078 0.000 0.811 969 N CA 1.586 54.673 53.050 0.060 0.000 0.897 969 N CB -1.099 37.407 38.487 0.032 0.000 1.110 969 N HN 0.777 nan 8.380 nan 0.000 0.573 970 S N 0.019 115.741 115.700 0.038 0.000 2.568 970 S HA 0.661 5.137 4.470 0.010 0.000 0.302 970 S C -0.720 173.857 174.600 -0.039 0.000 1.082 970 S CA -0.590 57.620 58.200 0.016 0.000 1.009 970 S CB 2.227 65.421 63.200 -0.010 0.000 1.069 970 S HN 0.506 nan 8.310 nan 0.000 0.500 971 E N 0.781 120.924 120.200 -0.095 0.000 2.340 971 E HA 0.405 4.761 4.350 0.010 0.000 0.273 971 E C -1.510 174.816 176.600 -0.455 0.000 0.891 971 E CA -0.591 55.635 56.400 -0.290 0.000 0.757 971 E CB 1.591 31.077 29.700 -0.357 0.000 1.231 971 E HN 0.590 nan 8.360 nan 0.000 0.439 972 E N 2.653 122.544 120.200 -0.515 0.000 2.175 972 E HA 0.314 4.670 4.350 0.010 0.000 0.278 972 E C -1.293 174.971 176.600 -0.561 0.000 0.969 972 E CA -0.611 55.554 56.400 -0.392 0.000 0.796 972 E CB 0.614 30.192 29.700 -0.204 0.000 1.104 972 E HN 0.503 nan 8.360 nan 0.000 0.395 973 Y N 3.804 124.077 120.300 -0.045 0.000 2.749 973 Y HA 0.374 4.931 4.550 0.010 0.000 0.343 973 Y C 0.889 176.830 175.900 0.069 0.000 1.015 973 Y CA -0.013 58.129 58.100 0.069 0.000 1.270 973 Y CB 1.371 39.917 38.460 0.144 0.000 1.097 973 Y HN 0.906 nan 8.280 nan 0.000 0.571 974 G N 2.083 110.965 108.800 0.137 0.000 2.561 974 G HA2 -0.393 3.573 3.960 0.010 0.000 0.289 974 G HA3 -0.393 3.573 3.960 0.010 0.000 0.289 974 G C 0.885 175.798 174.900 0.023 0.000 1.169 974 G CA 0.568 45.719 45.100 0.085 0.000 0.980 974 G HN 0.521 nan 8.290 nan 0.000 0.550 975 N N 1.115 119.815 118.700 -0.000 0.000 2.398 975 N HA 0.167 4.913 4.740 0.010 0.000 0.188 975 N C 0.385 175.815 175.510 -0.133 0.000 1.122 975 N CA 0.496 53.500 53.050 -0.076 0.000 0.866 975 N CB 0.226 38.650 38.487 -0.105 0.000 0.970 975 N HN 0.405 nan 8.380 nan 0.000 0.462 976 I N 1.856 122.389 120.570 -0.061 0.000 2.330 976 I HA 0.337 4.512 4.170 0.010 0.000 0.289 976 I C 0.234 176.304 176.117 -0.078 0.000 1.001 976 I CA -0.713 60.532 61.300 -0.092 0.000 1.193 976 I CB 1.069 39.081 38.000 0.020 0.000 1.345 976 I HN -0.216 nan 8.210 nan 0.000 0.461 977 I N 6.677 127.175 120.570 -0.120 0.000 2.321 977 I HA 0.343 4.519 4.170 0.010 0.000 0.291 977 I C -0.242 175.800 176.117 -0.126 0.000 0.998 977 I CA -0.715 60.518 61.300 -0.113 0.000 1.227 977 I CB 1.754 39.700 38.000 -0.089 0.000 1.368 977 I HN 0.145 nan 8.210 nan 0.000 0.466 978 V N 5.362 125.184 119.914 -0.153 0.000 2.417 978 V HA 0.425 4.551 4.120 0.010 0.000 0.291 978 V C -0.006 176.096 176.094 0.014 0.000 1.024 978 V CA -0.357 61.823 62.300 -0.200 0.000 0.861 978 V CB 1.801 33.285 31.823 -0.565 0.000 0.985 978 V HN 0.725 nan 8.190 nan 0.000 0.436 979 T N 5.770 120.403 114.554 0.131 0.000 2.812 979 T HA 0.463 4.819 4.350 0.010 0.000 0.282 979 T C -0.578 174.313 174.700 0.318 0.000 0.990 979 T CA -0.389 61.822 62.100 0.184 0.000 0.960 979 T CB 1.480 70.409 68.868 0.102 0.000 0.948 979 T HN 0.428 nan 8.240 nan 0.000 0.438 980 L N 4.223 125.630 121.223 0.307 0.000 2.361 980 L HA 0.364 4.710 4.340 0.010 0.000 0.278 980 L C 0.932 177.806 176.870 0.006 0.000 1.113 980 L CA 0.389 55.299 54.840 0.118 0.000 0.849 980 L CB 0.291 42.439 42.059 0.148 0.000 1.155 980 L HN 0.426 nan 8.230 nan 0.000 0.452 981 K N 2.357 122.704 120.400 -0.089 0.000 2.287 981 K HA 0.303 4.629 4.320 0.010 0.000 0.199 981 K C 0.095 176.650 176.600 -0.076 0.000 1.061 981 K CA 0.827 57.083 56.287 -0.052 0.000 0.976 981 K CB 0.093 32.576 32.500 -0.028 0.000 0.898 981 K HN 0.746 nan 8.250 nan 0.000 0.492 982 S N -0.589 115.027 115.700 -0.139 0.000 2.567 982 S HA 0.546 5.022 4.470 0.010 0.000 0.270 982 S C -0.907 173.595 174.600 -0.165 0.000 1.152 982 S CA -0.840 57.290 58.200 -0.117 0.000 0.835 982 S CB 2.285 65.435 63.200 -0.084 0.000 1.115 982 S HN -0.061 nan 8.310 nan 0.000 0.459 983 T N 1.526 116.007 114.554 -0.120 0.000 2.921 983 T HA 0.608 4.964 4.350 0.010 0.000 0.297 983 T C -1.239 173.397 174.700 -0.107 0.000 1.013 983 T CA -0.714 61.313 62.100 -0.120 0.000 0.990 983 T CB 1.689 70.507 68.868 -0.083 0.000 1.023 983 T HN 0.739 nan 8.240 nan 0.000 0.447 984 K N 3.435 123.766 120.400 -0.116 0.000 2.376 984 K HA 0.649 4.975 4.320 0.010 0.000 0.257 984 K C -1.178 175.305 176.600 -0.195 0.000 0.939 984 K CA -0.712 55.483 56.287 -0.154 0.000 0.809 984 K CB 0.969 33.398 32.500 -0.119 0.000 1.121 984 K HN 0.555 nan 8.250 nan 0.000 0.425 985 I N 4.730 125.139 120.570 -0.268 0.000 2.378 985 I HA 0.307 4.483 4.170 0.010 0.000 0.291 985 I C 0.114 175.978 176.117 -0.422 0.000 0.992 985 I CA -0.818 60.329 61.300 -0.255 0.000 1.154 985 I CB 1.167 39.071 38.000 -0.159 0.000 1.315 985 I HN 0.559 nan 8.210 nan 0.000 0.448 986 H N 3.485 122.355 119.070 -0.333 0.000 2.693 986 H HA 0.399 4.961 4.556 0.010 0.000 0.348 986 H C 0.756 175.946 175.328 -0.230 0.000 1.222 986 H CA -0.592 55.257 56.048 -0.332 0.000 1.270 986 H CB 1.893 31.274 29.762 -0.634 0.000 1.798 986 H HN 0.675 nan 8.280 nan 0.000 0.592 987 A N 0.361 123.179 122.820 -0.002 0.000 1.908 987 A HA -0.142 4.184 4.320 0.010 0.000 0.218 987 A C 1.819 179.363 177.584 -0.067 0.000 1.181 987 A CA 1.933 53.953 52.037 -0.028 0.000 0.627 987 A CB -0.653 18.350 19.000 0.005 0.000 0.818 987 A HN 0.637 nan 8.150 nan 0.000 0.445 988 C N -2.788 116.481 119.300 -0.053 0.000 3.336 988 C HA 0.507 4.973 4.460 0.010 0.000 0.291 988 C C 0.023 174.812 174.990 -0.335 0.000 1.363 988 C CA -0.021 58.867 59.018 -0.216 0.000 1.737 988 C CB -1.595 26.074 27.740 -0.119 0.000 2.274 988 C HN 0.661 nan 8.230 nan 0.000 0.663 989 Y N -2.321 117.874 120.300 -0.176 0.000 2.624 989 Y HA 0.661 5.218 4.550 0.010 0.000 0.334 989 Y C -0.849 175.099 175.900 0.079 0.000 1.155 989 Y CA -0.837 57.214 58.100 -0.082 0.000 1.046 989 Y CB 0.538 39.118 38.460 0.200 0.000 1.316 989 Y HN -0.219 nan 8.280 nan 0.000 0.457 990 T N 2.339 116.981 114.554 0.147 0.000 2.863 990 T HA 0.641 4.997 4.350 0.010 0.000 0.285 990 T C -1.357 173.453 174.700 0.183 0.000 1.009 990 T CA -0.717 61.416 62.100 0.055 0.000 0.989 990 T CB 1.750 70.600 68.868 -0.029 0.000 1.004 990 T HN 0.600 nan 8.240 nan 0.000 0.455 991 V N 3.897 123.840 119.914 0.048 0.000 2.448 991 V HA 0.542 4.668 4.120 0.010 0.000 0.295 991 V C -0.113 175.878 176.094 -0.171 0.000 1.025 991 V CA -0.911 61.324 62.300 -0.108 0.000 0.859 991 V CB 1.532 33.241 31.823 -0.190 0.000 0.988 991 V HN 0.710 nan 8.190 nan 0.000 0.431 992 R N 3.494 123.853 120.500 -0.235 0.000 2.494 992 R HA 0.615 4.961 4.340 0.010 0.000 0.305 992 R C -0.463 175.558 176.300 -0.465 0.000 0.959 992 R CA -0.808 55.049 56.100 -0.404 0.000 0.864 992 R CB 2.556 32.514 30.300 -0.569 0.000 1.159 992 R HN 0.655 nan 8.270 nan 0.000 0.446 993 R N 3.433 123.658 120.500 -0.458 0.000 2.294 993 R HA 0.355 4.700 4.340 0.010 0.000 0.319 993 R C -1.209 174.837 176.300 -0.424 0.000 0.984 993 R CA -0.266 55.664 56.100 -0.283 0.000 0.861 993 R CB 0.629 30.855 30.300 -0.124 0.000 1.104 993 R HN 0.371 nan 8.270 nan 0.000 0.451 994 F N 0.998 120.995 119.950 0.078 0.000 2.523 994 F HA 0.430 4.963 4.527 0.010 0.000 0.329 994 F C 0.502 176.355 175.800 0.088 0.000 1.061 994 F CA -0.717 57.339 58.000 0.092 0.000 0.967 994 F CB 2.230 41.313 39.000 0.140 0.000 1.218 994 F HN 0.361 nan 8.300 nan 0.000 0.480 995 S N 2.457 118.318 115.700 0.269 0.000 2.472 995 S HA 0.777 5.253 4.470 0.010 0.000 0.303 995 S C -0.814 173.892 174.600 0.176 0.000 1.099 995 S CA -0.621 57.695 58.200 0.193 0.000 1.077 995 S CB 0.388 63.665 63.200 0.129 0.000 1.031 995 S HN 0.548 nan 8.310 nan 0.000 0.487 996 I N 2.241 122.924 120.570 0.189 0.000 2.569 996 I HA 0.750 4.926 4.170 0.010 0.000 0.296 996 I C -0.681 175.553 176.117 0.195 0.000 1.028 996 I CA -1.032 60.354 61.300 0.144 0.000 1.082 996 I CB 1.887 39.993 38.000 0.178 0.000 1.264 996 I HN 0.623 nan 8.210 nan 0.000 0.429 997 R N 3.875 124.401 120.500 0.043 0.000 2.561 997 R HA 0.369 4.715 4.340 0.010 0.000 0.297 997 R C -1.208 174.922 176.300 -0.284 0.000 0.969 997 R CA -0.659 55.418 56.100 -0.038 0.000 0.879 997 R CB 1.413 31.697 30.300 -0.026 0.000 1.178 997 R HN 0.800 nan 8.270 nan 0.000 0.445 998 N N 2.015 120.362 118.700 -0.587 0.000 2.414 998 N HA 0.016 4.762 4.740 0.010 0.000 0.256 998 N C 0.417 175.718 175.510 -0.347 0.000 1.029 998 N CA 0.044 52.647 53.050 -0.744 0.000 0.948 998 N CB 1.769 39.410 38.487 -1.410 0.000 1.102 998 N HN 0.750 nan 8.380 nan 0.000 0.496 999 T N -0.867 113.542 114.554 -0.242 0.000 3.113 999 T HA -0.097 4.259 4.350 0.010 0.000 0.256 999 T C 1.368 176.002 174.700 -0.110 0.000 1.131 999 T CA 0.544 62.562 62.100 -0.137 0.000 1.074 999 T CB -0.188 68.619 68.868 -0.102 0.000 0.944 999 T HN 0.380 nan 8.240 nan 0.000 0.516 1000 K N 1.630 121.949 120.400 -0.135 0.000 2.476 1000 K HA 0.493 4.819 4.320 0.010 0.000 0.196 1000 K C 0.918 177.481 176.600 -0.063 0.000 1.025 1000 K CA 0.058 56.295 56.287 -0.084 0.000 1.138 1000 K CB -1.975 30.480 32.500 -0.075 0.000 0.860 1000 K HN 1.165 nan 8.250 nan 0.000 0.515 1015 E N 0.358 120.717 120.200 0.265 0.000 2.266 1015 E HA 0.598 4.954 4.350 0.010 0.000 0.268 1015 E C -0.998 175.738 176.600 0.226 0.000 0.879 1015 E CA -0.587 55.963 56.400 0.250 0.000 0.762 1015 E CB 2.740 32.528 29.700 0.145 0.000 1.199 1015 E HN 0.106 nan 8.360 nan 0.000 0.422 1016 R N 0.716 121.364 120.500 0.246 0.000 2.771 1016 R HA 0.500 4.846 4.340 0.010 0.000 0.274 1016 R C -1.143 175.256 176.300 0.165 0.000 0.987 1016 R CA -0.920 55.273 56.100 0.156 0.000 0.908 1016 R CB 2.027 32.381 30.300 0.091 0.000 1.213 1016 R HN 0.216 nan 8.270 nan 0.000 0.468 1017 V N 2.336 122.326 119.914 0.126 0.000 2.465 1017 V HA 0.362 4.488 4.120 0.010 0.000 0.279 1017 V C -0.289 175.910 176.094 0.176 0.000 1.045 1017 V CA -0.483 61.904 62.300 0.145 0.000 0.938 1017 V CB 1.555 33.441 31.823 0.104 0.000 0.986 1017 V HN 0.407 nan 8.190 nan 0.000 0.467 1018 V N 5.866 125.932 119.914 0.254 0.000 2.577 1018 V HA 0.505 4.630 4.120 0.010 0.000 0.303 1018 V C -0.558 175.740 176.094 0.338 0.000 1.042 1018 V CA -0.534 61.950 62.300 0.306 0.000 0.872 1018 V CB 1.965 34.035 31.823 0.412 0.000 0.998 1018 V HN 0.591 nan 8.190 nan 0.000 0.423 1019 I N 4.186 124.911 120.570 0.258 0.000 2.378 1019 I HA 0.456 4.632 4.170 0.010 0.000 0.291 1019 I C -0.028 176.224 176.117 0.226 0.000 0.992 1019 I CA -0.364 61.046 61.300 0.183 0.000 1.154 1019 I CB 1.616 39.697 38.000 0.134 0.000 1.315 1019 I HN 0.719 nan 8.210 nan 0.000 0.448 1020 Q N 6.119 126.018 119.800 0.164 0.000 2.347 1020 Q HA 0.335 4.681 4.340 0.010 0.000 0.262 1020 Q C -1.829 174.200 176.000 0.049 0.000 0.980 1020 Q CA -0.591 55.326 55.803 0.190 0.000 0.867 1020 Q CB 1.142 30.026 28.738 0.243 0.000 1.242 1020 Q HN 0.488 nan 8.270 nan 0.000 0.453 1021 Y N 3.080 123.491 120.300 0.185 0.000 2.454 1021 Y HA 0.172 4.728 4.550 0.010 0.000 0.345 1021 Y C -0.231 175.973 175.900 0.506 0.000 0.970 1021 Y CA -0.402 57.882 58.100 0.307 0.000 1.204 1021 Y CB 0.741 39.214 38.460 0.021 0.000 1.122 1021 Y HN 0.581 nan 8.280 nan 0.000 0.514 1022 H N 4.481 123.826 119.070 0.458 0.000 2.673 1022 H HA 0.187 4.749 4.556 0.010 0.000 0.293 1022 H C -1.308 174.171 175.328 0.250 0.000 1.065 1022 H CA -0.973 55.233 56.048 0.264 0.000 1.236 1022 H CB 0.507 30.306 29.762 0.062 0.000 1.389 1022 H HN 0.704 nan 8.280 nan 0.000 0.481 1023 Y N 4.801 125.149 120.300 0.080 0.000 2.436 1023 Y HA -0.007 4.549 4.550 0.010 0.000 0.336 1023 Y C 1.101 176.960 175.900 -0.068 0.000 1.049 1023 Y CA 0.623 58.558 58.100 -0.275 0.000 1.294 1023 Y CB 0.988 39.005 38.460 -0.738 0.000 1.179 1023 Y HN 0.733 nan 8.280 nan 0.000 0.520 1024 T N 0.551 114.816 114.554 -0.481 0.000 3.044 1024 T HA 0.128 4.484 4.350 0.010 0.000 0.260 1024 T C 0.533 175.112 174.700 -0.203 0.000 1.019 1024 T CA -0.009 61.901 62.100 -0.317 0.000 0.921 1024 T CB 0.229 68.876 68.868 -0.369 0.000 1.053 1024 T HN 0.592 nan 8.240 nan 0.000 0.533 1025 Q N 0.051 119.645 119.800 -0.342 0.000 2.135 1025 Q HA 0.197 4.542 4.340 0.010 0.000 0.231 1025 Q C -0.721 175.403 176.000 0.206 0.000 0.817 1025 Q CA -0.447 55.293 55.803 -0.105 0.000 1.073 1025 Q CB 0.387 29.003 28.738 -0.204 0.000 1.176 1025 Q HN 0.622 nan 8.270 nan 0.000 0.478 1026 W N 4.766 126.206 121.300 0.235 0.000 2.253 1026 W HA 0.154 4.820 4.660 0.011 0.000 0.322 1026 W C -2.283 174.272 176.519 0.059 0.000 1.342 1026 W CA -1.116 56.340 57.345 0.184 0.000 1.218 1026 W CB 0.696 30.230 29.460 0.123 0.000 1.205 1026 W HN -0.006 nan 8.180 nan 0.000 0.551 1027 P HA -0.044 nan 4.420 nan 0.000 0.271 1027 P C 0.588 177.989 177.300 0.169 0.000 1.218 1027 P CA 0.328 63.456 63.100 0.047 0.000 0.780 1027 P CB 0.944 32.586 31.700 -0.096 0.000 0.901 1028 D N 1.909 122.379 120.400 0.117 0.000 2.219 1028 D HA -0.088 4.558 4.640 0.010 0.000 0.205 1028 D C 0.415 176.772 176.300 0.094 0.000 0.970 1028 D CA 1.236 55.306 54.000 0.117 0.000 0.851 1028 D CB 0.057 40.906 40.800 0.082 0.000 0.943 1028 D HN 0.353 nan 8.370 nan 0.000 0.488 1029 M N 0.034 119.669 119.600 0.059 0.000 2.383 1029 M HA 0.451 4.937 4.480 0.010 0.000 0.325 1029 M C 0.665 176.970 176.300 0.009 0.000 1.092 1029 M CA 0.094 55.415 55.300 0.034 0.000 0.961 1029 M CB 2.567 35.174 32.600 0.011 0.000 1.672 1029 M HN 0.258 nan 8.290 nan 0.000 0.438 1030 G N 1.439 110.246 108.800 0.011 0.000 2.525 1030 G HA2 -0.157 3.809 3.960 0.010 0.000 0.248 1030 G HA3 -0.157 3.809 3.960 0.010 0.000 0.248 1030 G C -0.865 173.991 174.900 -0.073 0.000 1.238 1030 G CA -0.293 44.785 45.100 -0.038 0.000 0.926 1030 G HN 1.210 nan 8.290 nan 0.000 0.574 1031 V N -3.050 116.713 119.914 -0.252 0.000 3.046 1031 V HA 0.845 4.971 4.120 0.010 0.000 0.316 1031 V C -2.470 173.161 176.094 -0.772 0.000 1.104 1031 V CA -1.993 59.944 62.300 -0.604 0.000 1.006 1031 V CB 1.715 33.205 31.823 -0.555 0.000 1.058 1031 V HN 0.787 nan 8.190 nan 0.000 0.440 1032 P HA 0.304 nan 4.420 nan 0.000 0.265 1032 P C 0.831 177.893 177.300 -0.396 0.000 1.193 1032 P CA 0.964 63.608 63.100 -0.760 0.000 0.765 1032 P CB 0.513 31.718 31.700 -0.825 0.000 0.823 1033 E N 1.892 121.886 120.200 -0.343 0.000 2.208 1033 E HA -0.107 4.249 4.350 0.010 0.000 0.193 1033 E C -0.160 176.058 176.600 -0.636 0.000 0.988 1033 E CA 1.305 57.405 56.400 -0.501 0.000 0.828 1033 E CB -0.706 28.596 29.700 -0.663 0.000 0.763 1033 E HN 0.581 nan 8.360 nan 0.000 0.478 1034 Y N -1.654 118.663 120.300 0.028 0.000 2.338 1034 Y HA 0.607 5.163 4.550 0.010 0.000 0.333 1034 Y C 1.269 177.241 175.900 0.119 0.000 0.968 1034 Y CA -0.907 57.230 58.100 0.062 0.000 1.123 1034 Y CB 1.944 40.431 38.460 0.044 0.000 1.165 1034 Y HN 0.053 nan 8.280 nan 0.000 0.452 1035 A N 2.461 125.425 122.820 0.240 0.000 2.014 1035 A HA -0.102 4.224 4.320 0.010 0.000 0.218 1035 A C 1.979 179.656 177.584 0.155 0.000 1.163 1035 A CA 1.005 53.145 52.037 0.171 0.000 0.652 1035 A CB -0.329 18.622 19.000 -0.081 0.000 0.808 1035 A HN 0.816 nan 8.150 nan 0.000 0.449 1036 L N 0.979 122.296 121.223 0.157 0.000 2.012 1036 L HA -0.083 4.263 4.340 0.010 0.000 0.210 1036 L C -0.612 176.358 176.870 0.168 0.000 1.073 1036 L CA 2.725 57.640 54.840 0.125 0.000 0.748 1036 L CB -1.178 40.938 42.059 0.095 0.000 0.891 1036 L HN 0.224 nan 8.230 nan 0.000 0.431 1037 P HA -0.114 nan 4.420 nan 0.000 0.220 1037 P C 1.975 179.499 177.300 0.374 0.000 1.148 1037 P CA 1.350 64.630 63.100 0.300 0.000 0.803 1037 P CB -0.034 31.865 31.700 0.331 0.000 0.782 1038 V N 0.174 120.256 119.914 0.280 0.000 2.379 1038 V HA -0.188 3.938 4.120 0.010 0.000 0.245 1038 V C 2.782 179.002 176.094 0.209 0.000 1.044 1038 V CA 1.360 63.774 62.300 0.189 0.000 1.036 1038 V CB -1.203 30.727 31.823 0.179 0.000 0.664 1038 V HN -0.000 nan 8.190 nan 0.000 0.453 1039 L N -0.178 121.129 121.223 0.140 0.000 2.012 1039 L HA -0.206 4.140 4.340 0.010 0.000 0.210 1039 L C 2.657 179.570 176.870 0.072 0.000 1.073 1039 L CA 2.105 56.985 54.840 0.066 0.000 0.748 1039 L CB -1.040 41.036 42.059 0.028 0.000 0.891 1039 L HN 0.344 nan 8.230 nan 0.000 0.431 1040 T N -0.379 114.248 114.554 0.121 0.000 2.746 1040 T HA -0.225 4.131 4.350 0.010 0.000 0.267 1040 T C 1.590 176.324 174.700 0.057 0.000 1.039 1040 T CA 1.520 63.681 62.100 0.102 0.000 1.142 1040 T CB -0.384 68.581 68.868 0.161 0.000 0.866 1040 T HN 0.243 nan 8.240 nan 0.000 0.444 1041 F N 1.951 121.865 119.950 -0.061 0.000 2.095 1041 F HA -0.142 4.391 4.527 0.009 0.000 0.298 1041 F C 2.222 177.952 175.800 -0.117 0.000 1.104 1041 F CA 0.913 58.775 58.000 -0.231 0.000 1.232 1041 F CB -0.639 38.352 39.000 -0.015 0.000 0.987 1041 F HN -0.092 nan 8.300 nan 0.000 0.475 1042 V N 1.374 121.303 119.914 0.025 0.000 2.295 1042 V HA -0.301 3.825 4.120 0.010 0.000 0.246 1042 V C 2.602 178.563 176.094 -0.222 0.000 1.049 1042 V CA 2.229 64.441 62.300 -0.148 0.000 1.024 1042 V CB -0.720 30.993 31.823 -0.183 0.000 0.648 1042 V HN 0.298 nan 8.190 nan 0.000 0.447 1043 R N -0.073 120.338 120.500 -0.149 0.000 2.073 1043 R HA -0.133 4.213 4.340 0.010 0.000 0.234 1043 R C 2.509 178.707 176.300 -0.171 0.000 1.134 1043 R CA 1.576 57.596 56.100 -0.133 0.000 0.952 1043 R CB -0.426 29.831 30.300 -0.072 0.000 0.850 1043 R HN 0.507 nan 8.270 nan 0.000 0.433 1044 R N 0.453 120.830 120.500 -0.206 0.000 2.075 1044 R HA -0.066 4.280 4.340 0.010 0.000 0.232 1044 R C 2.581 178.595 176.300 -0.475 0.000 1.126 1044 R CA 1.745 57.717 56.100 -0.213 0.000 0.963 1044 R CB -0.285 29.967 30.300 -0.080 0.000 0.858 1044 R HN 0.284 nan 8.270 nan 0.000 0.435 1045 S N 0.524 115.722 115.700 -0.836 0.000 2.402 1045 S HA -0.129 4.347 4.470 0.010 0.000 0.229 1045 S C 2.109 176.376 174.600 -0.555 0.000 1.021 1045 S CA 1.262 58.690 58.200 -1.287 0.000 0.974 1045 S CB -0.190 62.216 63.200 -1.323 0.000 0.800 1045 S HN 0.362 nan 8.310 nan 0.000 0.484 1046 S N 2.533 118.054 115.700 -0.299 0.000 2.395 1046 S HA 0.238 4.714 4.470 0.010 0.000 0.225 1046 S C 2.124 176.653 174.600 -0.118 0.000 1.027 1046 S CA 0.578 58.699 58.200 -0.131 0.000 0.965 1046 S CB -0.924 62.218 63.200 -0.096 0.000 0.812 1046 S HN 0.746 nan 8.310 nan 0.000 0.482 1047 A N 1.886 124.626 122.820 -0.133 0.000 2.019 1047 A HA 0.312 4.638 4.320 0.010 0.000 0.219 1047 A C 2.397 179.950 177.584 -0.052 0.000 1.164 1047 A CA 1.530 53.522 52.037 -0.076 0.000 0.644 1047 A CB -1.285 17.681 19.000 -0.056 0.000 0.805 1047 A HN 0.905 nan 8.150 nan 0.000 0.449 1048 A N -0.593 122.177 122.820 -0.083 0.000 2.121 1048 A HA -0.014 4.312 4.320 0.010 0.000 0.218 1048 A C 1.547 179.137 177.584 0.010 0.000 1.154 1048 A CA 0.486 52.523 52.037 -0.000 0.000 0.679 1048 A CB -0.347 18.675 19.000 0.038 0.000 0.795 1048 A HN 0.486 nan 8.150 nan 0.000 0.458 1049 R N 0.937 121.422 120.500 -0.025 0.000 2.351 1049 R HA 0.215 4.561 4.340 0.010 0.000 0.318 1049 R C -0.526 175.765 176.300 -0.015 0.000 1.055 1049 R CA -0.043 56.046 56.100 -0.018 0.000 0.968 1049 R CB 0.097 30.373 30.300 -0.040 0.000 0.974 1049 R HN 0.197 nan 8.270 nan 0.000 0.439 1050 M N 5.165 124.760 119.600 -0.007 0.000 2.444 1050 M HA 0.388 4.874 4.480 0.010 0.000 0.319 1050 M C -1.974 174.312 176.300 -0.022 0.000 1.183 1050 M CA -2.823 52.472 55.300 -0.008 0.000 1.032 1050 M CB 0.799 33.401 32.600 0.003 0.000 1.569 1050 M HN 0.432 nan 8.290 nan 0.000 0.468 1051 P HA 0.050 nan 4.420 nan 0.000 0.269 1051 P C -0.359 176.922 177.300 -0.033 0.000 1.209 1051 P CA 0.369 63.451 63.100 -0.030 0.000 0.776 1051 P CB 0.303 31.988 31.700 -0.024 0.000 0.876 1052 E N -1.699 118.476 120.200 -0.041 0.000 2.513 1052 E HA -0.145 4.210 4.350 0.010 0.000 0.257 1052 E C -0.019 176.552 176.600 -0.047 0.000 1.098 1052 E CA 1.166 57.539 56.400 -0.044 0.000 0.752 1052 E CB -2.406 27.272 29.700 -0.037 0.000 1.324 1052 E HN 0.698 nan 8.360 nan 0.000 0.403 1053 T N -3.742 110.783 114.554 -0.050 0.000 2.940 1053 T HA 0.721 5.077 4.350 0.010 0.000 0.288 1053 T C 0.870 175.534 174.700 -0.059 0.000 1.045 1053 T CA -0.369 61.700 62.100 -0.053 0.000 1.018 1053 T CB 2.469 71.315 68.868 -0.038 0.000 1.151 1053 T HN 0.145 nan 8.240 nan 0.000 0.529 1054 G N 0.753 109.516 108.800 -0.061 0.000 2.653 1054 G HA2 0.537 4.503 3.960 0.010 0.000 0.265 1054 G HA3 0.537 4.503 3.960 0.010 0.000 0.265 1054 G C -2.544 172.331 174.900 -0.042 0.000 1.237 1054 G CA -1.338 43.730 45.100 -0.053 0.000 0.946 1054 G HN 0.691 nan 8.290 nan 0.000 0.522 1055 P HA 0.167 nan 4.420 nan 0.000 0.269 1055 P C -0.116 177.181 177.300 -0.006 0.000 1.215 1055 P CA -0.418 62.675 63.100 -0.012 0.000 0.780 1055 P CB 0.740 32.485 31.700 0.075 0.000 0.898 1056 V N 3.821 123.735 119.914 0.000 0.000 2.508 1056 V HA 0.052 4.178 4.120 0.010 0.000 0.281 1056 V C 0.805 176.967 176.094 0.113 0.000 1.041 1056 V CA -0.236 62.102 62.300 0.065 0.000 1.016 1056 V CB 0.426 32.318 31.823 0.115 0.000 0.984 1056 V HN 0.423 nan 8.190 nan 0.000 0.478 1057 L N 6.865 128.112 121.223 0.039 0.000 2.281 1057 L HA 0.522 4.868 4.340 0.010 0.000 0.285 1057 L C -0.626 176.264 176.870 0.034 0.000 1.074 1057 L CA -0.059 54.781 54.840 0.001 0.000 0.817 1057 L CB 1.095 43.081 42.059 -0.122 0.000 1.168 1057 L HN 0.457 nan 8.230 nan 0.000 0.434 1058 V N 4.628 124.559 119.914 0.029 0.000 2.487 1058 V HA 0.512 4.638 4.120 0.010 0.000 0.298 1058 V C -0.733 175.373 176.094 0.021 0.000 1.028 1058 V CA -0.571 61.693 62.300 -0.061 0.000 0.860 1058 V CB 1.465 33.203 31.823 -0.141 0.000 0.991 1058 V HN 0.975 nan 8.190 nan 0.000 0.427 1059 H N 2.205 121.233 119.070 -0.069 0.000 2.980 1059 H HA 0.849 5.411 4.556 0.009 0.000 0.367 1059 H C -0.129 175.166 175.328 -0.055 0.000 1.206 1059 H CA -0.242 55.777 56.048 -0.049 0.000 1.126 1059 H CB 1.565 31.319 29.762 -0.013 0.000 1.838 1059 H HN 0.741 nan 8.280 nan 0.000 0.552 1060 C N 0.510 119.841 119.300 0.052 0.000 4.171 1060 C HA 0.628 5.094 4.460 0.010 0.000 0.169 1060 C C 1.830 176.927 174.990 0.178 0.000 3.202 1060 C CA 0.572 59.584 59.018 -0.009 0.000 1.826 1060 C CB 0.644 28.288 27.740 -0.160 0.000 3.952 1060 C HN 0.945 nan 8.230 nan 0.000 0.458 1061 S N 1.877 117.641 115.700 0.106 0.000 2.339 1061 S HA 0.250 4.726 4.470 0.010 0.000 0.213 1061 S C 1.899 176.649 174.600 0.250 0.000 1.033 1061 S CA 1.114 59.434 58.200 0.199 0.000 0.950 1061 S CB -1.173 62.155 63.200 0.213 0.000 0.893 1061 S HN 1.369 nan 8.310 nan 0.000 0.492 1062 A N 0.912 123.808 122.820 0.126 0.000 2.123 1062 A HA 0.537 4.863 4.320 0.010 0.000 0.214 1062 A C 1.792 179.406 177.584 0.050 0.000 1.152 1062 A CA 0.737 52.825 52.037 0.085 0.000 0.728 1062 A CB -1.167 17.670 19.000 -0.271 0.000 0.814 1062 A HN 1.654 nan 8.150 nan 0.000 0.464 1063 G N -1.219 107.595 108.800 0.023 0.000 2.182 1063 G HA2 -0.193 3.773 3.960 0.010 0.000 0.248 1063 G HA3 -0.193 3.773 3.960 0.010 0.000 0.248 1063 G C 0.809 175.695 174.900 -0.024 0.000 1.042 1063 G CA 0.931 46.035 45.100 0.007 0.000 0.775 1063 G HN 1.639 nan 8.290 nan 0.000 0.501 1064 V N -4.288 115.606 119.914 -0.034 0.000 3.103 1064 V HA 0.638 4.764 4.120 0.010 0.000 0.229 1064 V C 2.238 178.328 176.094 -0.006 0.000 1.304 1064 V CA 1.519 63.813 62.300 -0.009 0.000 1.298 1064 V CB -0.551 31.299 31.823 0.045 0.000 1.093 1064 V HN 0.867 nan 8.190 nan 0.000 0.489 1065 G N 0.915 109.690 108.800 -0.043 0.000 2.551 1065 G HA2 -0.061 3.905 3.960 0.010 0.000 0.214 1065 G HA3 -0.061 3.905 3.960 0.010 0.000 0.214 1065 G C 1.616 176.468 174.900 -0.079 0.000 1.250 1065 G CA 0.836 45.916 45.100 -0.033 0.000 0.825 1065 G HN 0.454 nan 8.290 nan 0.000 0.549 1066 R N -0.179 120.175 120.500 -0.243 0.000 2.096 1066 R HA -0.018 4.328 4.340 0.010 0.000 0.235 1066 R C 2.842 179.000 176.300 -0.236 0.000 1.127 1066 R CA 1.626 57.449 56.100 -0.461 0.000 0.968 1066 R CB -0.782 28.971 30.300 -0.913 0.000 0.861 1066 R HN 0.284 nan 8.270 nan 0.000 0.440 1067 T N 0.109 114.565 114.554 -0.164 0.000 2.635 1067 T HA -0.163 4.193 4.350 0.010 0.000 0.267 1067 T C 1.932 176.624 174.700 -0.013 0.000 1.040 1067 T CA 1.707 63.755 62.100 -0.087 0.000 1.156 1067 T CB -0.598 68.224 68.868 -0.077 0.000 0.863 1067 T HN 0.577 nan 8.240 nan 0.000 0.430 1068 G N 0.700 109.499 108.800 -0.001 0.000 2.422 1068 G HA2 -0.200 3.766 3.960 0.010 0.000 0.218 1068 G HA3 -0.200 3.766 3.960 0.010 0.000 0.218 1068 G C 1.724 176.684 174.900 0.100 0.000 1.146 1068 G CA 1.424 46.548 45.100 0.040 0.000 0.769 1068 G HN 0.458 nan 8.290 nan 0.000 0.547 1069 T N -0.152 114.476 114.554 0.123 0.000 2.708 1069 T HA -0.190 4.166 4.350 0.010 0.000 0.266 1069 T C 1.938 176.751 174.700 0.189 0.000 1.037 1069 T CA 1.385 63.605 62.100 0.201 0.000 1.146 1069 T CB -0.355 68.681 68.868 0.280 0.000 0.865 1069 T HN 0.397 nan 8.240 nan 0.000 0.435 1070 Y N 1.494 121.818 120.300 0.040 0.000 2.114 1070 Y HA -0.113 4.442 4.550 0.009 0.000 0.284 1070 Y C 2.096 177.978 175.900 -0.030 0.000 1.143 1070 Y CA 1.135 59.253 58.100 0.029 0.000 1.135 1070 Y CB -0.424 38.031 38.460 -0.008 0.000 0.980 1070 Y HN 0.140 nan 8.280 nan 0.000 0.499 1071 I N -0.893 119.708 120.570 0.052 0.000 2.208 1071 I HA -0.325 3.851 4.170 0.010 0.000 0.245 1071 I C 2.164 178.312 176.117 0.051 0.000 1.097 1071 I CA 1.335 62.535 61.300 -0.166 0.000 1.363 1071 I CB -0.461 37.356 38.000 -0.306 0.000 1.051 1071 I HN 0.148 nan 8.210 nan 0.000 0.413 1072 V N 0.976 120.978 119.914 0.146 0.000 2.307 1072 V HA -0.248 3.878 4.120 0.010 0.000 0.245 1072 V C 2.283 178.378 176.094 0.001 0.000 1.045 1072 V CA 1.708 64.144 62.300 0.228 0.000 1.024 1072 V CB -0.380 31.591 31.823 0.247 0.000 0.651 1072 V HN 0.311 nan 8.190 nan 0.000 0.449 1073 I N 0.578 121.112 120.570 -0.060 0.000 2.163 1073 I HA -0.263 3.912 4.170 0.010 0.000 0.243 1073 I C 2.445 178.434 176.117 -0.213 0.000 1.085 1073 I CA 2.145 63.361 61.300 -0.140 0.000 1.347 1073 I CB -0.499 37.432 38.000 -0.116 0.000 1.044 1073 I HN 0.394 nan 8.210 nan 0.000 0.408 1074 D N 0.754 120.975 120.400 -0.298 0.000 2.092 1074 D HA -0.169 4.477 4.640 0.010 0.000 0.193 1074 D C 2.225 178.428 176.300 -0.161 0.000 0.994 1074 D CA 1.833 55.665 54.000 -0.279 0.000 0.828 1074 D CB 0.017 40.601 40.800 -0.360 0.000 0.963 1074 D HN 0.125 nan 8.370 nan 0.000 0.450 1075 S N -0.631 114.999 115.700 -0.117 0.000 2.368 1075 S HA -0.108 4.368 4.470 0.010 0.000 0.225 1075 S C 1.928 176.294 174.600 -0.389 0.000 1.030 1075 S CA 0.978 59.058 58.200 -0.200 0.000 0.999 1075 S CB -0.158 62.779 63.200 -0.438 0.000 0.844 1075 S HN 0.325 nan 8.310 nan 0.000 0.459 1076 M N 0.887 120.265 119.600 -0.369 0.000 2.200 1076 M HA 0.097 4.583 4.480 0.010 0.000 0.265 1076 M C 2.011 178.093 176.300 -0.364 0.000 1.066 1076 M CA 1.078 56.142 55.300 -0.393 0.000 1.127 1076 M CB -1.425 30.974 32.600 -0.335 0.000 1.379 1076 M HN 0.284 nan 8.290 nan 0.000 0.420 1077 L N -0.216 120.837 121.223 -0.283 0.000 2.083 1077 L HA -0.235 4.111 4.340 0.010 0.000 0.209 1077 L C 2.627 179.334 176.870 -0.271 0.000 1.083 1077 L CA 1.212 55.910 54.840 -0.236 0.000 0.752 1077 L CB -0.610 41.340 42.059 -0.182 0.000 0.899 1077 L HN 0.400 nan 8.230 nan 0.000 0.433 1078 Q N -0.539 119.075 119.800 -0.309 0.000 2.119 1078 Q HA -0.272 4.074 4.340 0.010 0.000 0.201 1078 Q C 2.181 177.775 176.000 -0.678 0.000 0.972 1078 Q CA 1.410 57.011 55.803 -0.337 0.000 0.847 1078 Q CB -0.134 28.513 28.738 -0.152 0.000 0.903 1078 Q HN 0.534 nan 8.270 nan 0.000 0.433 1079 Q N 0.798 119.973 119.800 -1.042 0.000 2.084 1079 Q HA -0.177 4.169 4.340 0.010 0.000 0.202 1079 Q C 2.031 177.717 176.000 -0.523 0.000 0.978 1079 Q CA 1.103 56.228 55.803 -1.130 0.000 0.844 1079 Q CB -0.025 28.181 28.738 -0.886 0.000 0.898 1079 Q HN 0.383 nan 8.270 nan 0.000 0.426 1080 I N 0.501 120.837 120.570 -0.392 0.000 2.142 1080 I HA -0.323 3.853 4.170 0.010 0.000 0.240 1080 I C 2.365 178.372 176.117 -0.184 0.000 1.078 1080 I CA 1.387 62.541 61.300 -0.244 0.000 1.343 1080 I CB -0.241 37.639 38.000 -0.200 0.000 1.046 1080 I HN 0.157 nan 8.210 nan 0.000 0.405 1081 K N 0.204 120.493 120.400 -0.186 0.000 2.044 1081 K HA -0.280 4.046 4.320 0.010 0.000 0.210 1081 K C 1.833 178.371 176.600 -0.103 0.000 1.049 1081 K CA 2.271 58.483 56.287 -0.125 0.000 0.927 1081 K CB -0.267 32.164 32.500 -0.115 0.000 0.713 1081 K HN 0.273 nan 8.250 nan 0.000 0.443 1082 D N -0.302 120.021 120.400 -0.127 0.000 2.120 1082 D HA -0.090 4.556 4.640 0.010 0.000 0.202 1082 D C 1.818 178.093 176.300 -0.043 0.000 0.972 1082 D CA 1.797 55.766 54.000 -0.051 0.000 0.837 1082 D CB 0.231 41.053 40.800 0.037 0.000 0.989 1082 D HN 0.146 nan 8.370 nan 0.000 0.469 1083 K N -0.735 119.616 120.400 -0.082 0.000 2.373 1083 K HA 0.388 4.714 4.320 0.010 0.000 0.200 1083 K C 0.890 177.451 176.600 -0.064 0.000 1.054 1083 K CA 0.626 56.883 56.287 -0.050 0.000 1.065 1083 K CB -0.210 32.273 32.500 -0.029 0.000 0.886 1083 K HN 0.054 nan 8.250 nan 0.000 0.546 1084 S N 0.945 116.591 115.700 -0.089 0.000 3.581 1084 S HA -0.147 4.329 4.470 0.010 0.000 0.354 1084 S C 0.347 174.901 174.600 -0.077 0.000 1.059 1084 S CA 1.058 59.213 58.200 -0.075 0.000 1.060 1084 S CB -2.427 60.747 63.200 -0.042 0.000 0.908 1084 S HN 1.313 nan 8.310 nan 0.000 0.475 1085 T N -3.056 111.427 114.554 -0.118 0.000 2.887 1085 T HA 0.855 5.211 4.350 0.010 0.000 0.292 1085 T C -0.551 174.021 174.700 -0.213 0.000 1.087 1085 T CA -0.412 61.615 62.100 -0.121 0.000 1.009 1085 T CB 2.369 71.189 68.868 -0.081 0.000 1.203 1085 T HN 0.576 nan 8.240 nan 0.000 0.518 1086 V N 0.739 120.509 119.914 -0.239 0.000 3.012 1086 V HA 0.811 4.937 4.120 0.010 0.000 0.307 1086 V C -1.852 174.085 176.094 -0.262 0.000 1.166 1086 V CA -0.761 61.309 62.300 -0.383 0.000 0.974 1086 V CB 2.388 33.753 31.823 -0.763 0.000 1.040 1086 V HN 1.175 nan 8.190 nan 0.000 0.428 1087 N N 3.792 122.368 118.700 -0.206 0.000 2.732 1087 N HA 0.249 4.995 4.740 0.010 0.000 0.235 1087 N C 0.197 175.742 175.510 0.057 0.000 1.466 1087 N CA 0.174 53.201 53.050 -0.039 0.000 0.751 1087 N CB 1.177 39.679 38.487 0.025 0.000 1.317 1087 N HN 0.310 nan 8.380 nan 0.000 0.525 1088 V N 0.873 120.807 119.914 0.033 0.000 2.255 1088 V HA -0.213 3.913 4.120 0.010 0.000 0.247 1088 V C 2.186 178.474 176.094 0.323 0.000 1.051 1088 V CA 1.569 63.953 62.300 0.140 0.000 1.018 1088 V CB -0.524 31.332 31.823 0.054 0.000 0.641 1088 V HN 0.505 nan 8.190 nan 0.000 0.445 1089 L N 1.219 122.662 121.223 0.367 0.000 2.017 1089 L HA -0.016 4.330 4.340 0.010 0.000 0.208 1089 L C 2.345 179.370 176.870 0.260 0.000 1.073 1089 L CA 2.448 57.517 54.840 0.381 0.000 0.745 1089 L CB -1.390 40.888 42.059 0.363 0.000 0.894 1089 L HN 0.287 nan 8.230 nan 0.000 0.432 1090 G N -1.402 107.529 108.800 0.220 0.000 2.418 1090 G HA2 -0.345 3.621 3.960 0.010 0.000 0.217 1090 G HA3 -0.345 3.621 3.960 0.010 0.000 0.217 1090 G C 1.575 176.616 174.900 0.235 0.000 1.158 1090 G CA 0.829 46.039 45.100 0.183 0.000 0.771 1090 G HN 0.447 nan 8.290 nan 0.000 0.545 1091 F N 0.876 120.907 119.950 0.134 0.000 2.134 1091 F HA 0.020 4.554 4.527 0.011 0.000 0.299 1091 F C 2.255 178.175 175.800 0.200 0.000 1.097 1091 F CA 1.118 59.218 58.000 0.167 0.000 1.264 1091 F CB -0.310 38.767 39.000 0.128 0.000 1.001 1091 F HN 0.109 nan 8.300 nan 0.000 0.479 1092 L N 1.069 122.374 121.223 0.138 0.000 2.017 1092 L HA -0.182 4.164 4.340 0.010 0.000 0.208 1092 L C 2.235 179.103 176.870 -0.004 0.000 1.073 1092 L CA 1.922 56.791 54.840 0.048 0.000 0.745 1092 L CB -1.057 41.152 42.059 0.251 0.000 0.894 1092 L HN 0.078 nan 8.230 nan 0.000 0.432 1093 K N -1.532 118.904 120.400 0.061 0.000 2.103 1093 K HA -0.267 4.059 4.320 0.010 0.000 0.207 1093 K C 2.158 178.772 176.600 0.024 0.000 1.048 1093 K CA 1.628 57.935 56.287 0.035 0.000 0.930 1093 K CB -0.383 32.153 32.500 0.060 0.000 0.716 1093 K HN 0.507 nan 8.250 nan 0.000 0.444 1094 H N 1.464 120.493 119.070 -0.069 0.000 2.299 1094 H HA -0.060 4.500 4.556 0.007 0.000 0.302 1094 H C 1.824 177.080 175.328 -0.119 0.000 1.078 1094 H CA 1.938 57.940 56.048 -0.077 0.000 1.323 1094 H CB -0.152 29.575 29.762 -0.058 0.000 1.381 1094 H HN 0.270 nan 8.280 nan 0.000 0.498 1095 I N -1.717 118.603 120.570 -0.417 0.000 2.493 1095 I HA -0.105 4.071 4.170 0.010 0.000 0.254 1095 I C 1.857 177.848 176.117 -0.210 0.000 1.160 1095 I CA 0.960 62.011 61.300 -0.415 0.000 1.445 1095 I CB -0.261 37.468 38.000 -0.451 0.000 1.086 1095 I HN 0.042 nan 8.210 nan 0.000 0.433 1096 R N 1.606 122.024 120.500 -0.135 0.000 2.200 1096 R HA -0.121 4.225 4.340 0.010 0.000 0.234 1096 R C 2.376 178.700 176.300 0.040 0.000 1.127 1096 R CA 1.894 57.964 56.100 -0.051 0.000 0.989 1096 R CB -1.102 29.171 30.300 -0.045 0.000 0.869 1096 R HN 0.703 nan 8.270 nan 0.000 0.459 1097 T N -2.692 111.853 114.554 -0.014 0.000 3.072 1097 T HA -0.038 4.318 4.350 0.010 0.000 0.266 1097 T C 1.611 176.462 174.700 0.253 0.000 1.127 1097 T CA 0.752 62.891 62.100 0.065 0.000 1.107 1097 T CB 0.170 69.029 68.868 -0.016 0.000 0.910 1097 T HN 0.281 nan 8.240 nan 0.000 0.513 1098 Q N -0.134 119.737 119.800 0.119 0.000 2.423 1098 Q HA 0.341 4.687 4.340 0.010 0.000 0.231 1098 Q C 0.912 176.914 176.000 0.004 0.000 0.894 1098 Q CA 0.059 55.899 55.803 0.062 0.000 0.938 1098 Q CB 0.808 29.510 28.738 -0.060 0.000 1.079 1098 Q HN 0.391 nan 8.270 nan 0.000 0.552 1099 R N 1.646 122.088 120.500 -0.096 0.000 2.548 1099 R HA 0.176 4.521 4.340 0.010 0.000 0.280 1099 R C -1.374 174.661 176.300 -0.442 0.000 1.061 1099 R CA -0.424 55.453 56.100 -0.371 0.000 0.915 1099 R CB 1.056 31.217 30.300 -0.232 0.000 1.210 1099 R HN 0.224 nan 8.270 nan 0.000 0.442 1100 N N 3.477 121.657 118.700 -0.867 0.000 2.356 1100 N HA -0.109 4.637 4.740 0.010 0.000 0.252 1100 N C -0.736 174.550 175.510 -0.373 0.000 1.241 1100 N CA 0.051 52.663 53.050 -0.730 0.000 0.861 1100 N CB 0.236 38.160 38.487 -0.938 0.000 1.075 1100 N HN 0.755 nan 8.380 nan 0.000 0.461 1101 Y N -1.971 118.295 120.300 -0.057 0.000 4.841 1101 Y HA -0.221 4.337 4.550 0.013 0.000 0.242 1101 Y C 0.195 176.091 175.900 -0.006 0.000 1.002 1101 Y CA -0.059 58.026 58.100 -0.025 0.000 2.011 1101 Y CB -2.135 36.304 38.460 -0.035 0.000 1.554 1101 Y HN 0.560 nan 8.280 nan 0.000 0.618 1102 L N 1.019 122.278 121.223 0.061 0.000 2.584 1102 L HA 0.166 4.512 4.340 0.010 0.000 0.272 1102 L C 0.838 177.791 176.870 0.139 0.000 1.195 1102 L CA 0.402 55.276 54.840 0.057 0.000 0.920 1102 L CB 0.235 42.289 42.059 -0.009 0.000 1.173 1102 L HN 0.090 nan 8.230 nan 0.000 0.489 1103 V N 3.190 123.202 119.914 0.164 0.000 4.394 1103 V HA -0.252 3.874 4.120 0.010 0.000 0.413 1103 V C 0.943 177.242 176.094 0.343 0.000 0.674 1103 V CA 1.021 63.473 62.300 0.253 0.000 1.706 1103 V CB -1.174 30.859 31.823 0.351 0.000 2.080 1103 V HN 1.054 nan 8.190 nan 0.000 0.482 1104 Q N 1.690 121.632 119.800 0.236 0.000 2.354 1104 Q HA 0.048 4.394 4.340 0.010 0.000 0.203 1104 Q C 1.011 177.201 176.000 0.316 0.000 0.933 1104 Q CA 1.368 57.324 55.803 0.255 0.000 0.901 1104 Q CB 0.553 29.343 28.738 0.085 0.000 1.007 1104 Q HN 1.066 nan 8.270 nan 0.000 0.495 1105 T N -3.796 110.804 114.554 0.076 0.000 2.907 1105 T HA 0.232 4.588 4.350 0.010 0.000 0.292 1105 T C 0.409 174.559 174.700 -0.917 0.000 1.043 1105 T CA -0.780 61.174 62.100 -0.243 0.000 1.003 1105 T CB 1.675 70.467 68.868 -0.127 0.000 1.084 1105 T HN 0.185 nan 8.240 nan 0.000 0.483 1106 E N 0.545 120.003 120.200 -1.237 0.000 2.118 1106 E HA -0.224 4.132 4.350 0.010 0.000 0.195 1106 E C 1.694 178.030 176.600 -0.441 0.000 0.992 1106 E CA 1.403 57.156 56.400 -1.079 0.000 0.804 1106 E CB 0.020 29.400 29.700 -0.534 0.000 0.741 1106 E HN 0.852 nan 8.360 nan 0.000 0.458 1107 E N 0.087 120.112 120.200 -0.292 0.000 2.085 1107 E HA -0.254 4.102 4.350 0.010 0.000 0.194 1107 E C 2.131 178.689 176.600 -0.070 0.000 0.994 1107 E CA 1.354 57.657 56.400 -0.162 0.000 0.801 1107 E CB 0.075 29.709 29.700 -0.109 0.000 0.743 1107 E HN 0.364 nan 8.360 nan 0.000 0.453 1108 Q N -0.841 118.939 119.800 -0.032 0.000 2.119 1108 Q HA -0.197 4.149 4.340 0.010 0.000 0.201 1108 Q C 1.898 178.010 176.000 0.186 0.000 0.972 1108 Q CA 1.479 57.362 55.803 0.132 0.000 0.847 1108 Q CB -0.228 28.597 28.738 0.145 0.000 0.903 1108 Q HN 0.382 nan 8.270 nan 0.000 0.433 1109 Y N 1.091 121.360 120.300 -0.052 0.000 2.181 1109 Y HA -0.222 4.334 4.550 0.010 0.000 0.288 1109 Y C 1.797 177.738 175.900 0.069 0.000 1.146 1109 Y CA 1.377 59.522 58.100 0.075 0.000 1.164 1109 Y CB -0.068 38.424 38.460 0.053 0.000 0.982 1109 Y HN 0.032 nan 8.280 nan 0.000 0.515 1110 I N -1.194 119.241 120.570 -0.225 0.000 2.179 1110 I HA -0.307 3.869 4.170 0.010 0.000 0.242 1110 I C 2.223 178.202 176.117 -0.230 0.000 1.088 1110 I CA 1.558 62.460 61.300 -0.664 0.000 1.357 1110 I CB -0.596 36.885 38.000 -0.864 0.000 1.051 1110 I HN 0.229 nan 8.210 nan 0.000 0.409 1111 F N 1.889 121.736 119.950 -0.172 0.000 2.161 1111 F HA -0.224 4.309 4.527 0.009 0.000 0.300 1111 F C 2.255 178.037 175.800 -0.029 0.000 1.089 1111 F CA 1.530 59.479 58.000 -0.085 0.000 1.282 1111 F CB -0.290 38.671 39.000 -0.066 0.000 1.010 1111 F HN -0.084 nan 8.300 nan 0.000 0.485 1112 I N -0.254 120.284 120.570 -0.053 0.000 2.151 1112 I HA -0.396 3.780 4.170 0.010 0.000 0.243 1112 I C 2.277 178.252 176.117 -0.238 0.000 1.080 1112 I CA 1.935 63.141 61.300 -0.158 0.000 1.339 1112 I CB -0.698 37.244 38.000 -0.096 0.000 1.039 1112 I HN 0.174 nan 8.210 nan 0.000 0.409 1113 H N -0.533 118.447 119.070 -0.150 0.000 2.363 1113 H HA -0.170 4.392 4.556 0.010 0.000 0.301 1113 H C 1.889 177.181 175.328 -0.060 0.000 1.074 1113 H CA 1.686 57.725 56.048 -0.015 0.000 1.354 1113 H CB -0.292 29.510 29.762 0.067 0.000 1.397 1113 H HN 0.319 nan 8.280 nan 0.000 0.516 1114 D N 0.228 120.610 120.400 -0.029 0.000 2.104 1114 D HA -0.173 4.473 4.640 0.010 0.000 0.194 1114 D C 2.272 178.446 176.300 -0.210 0.000 0.994 1114 D CA 1.475 55.421 54.000 -0.090 0.000 0.830 1114 D CB -0.187 40.531 40.800 -0.136 0.000 0.959 1114 D HN 0.362 nan 8.370 nan 0.000 0.452 1115 A N 0.009 122.560 122.820 -0.448 0.000 1.877 1115 A HA -0.100 4.225 4.320 0.010 0.000 0.216 1115 A C 2.447 179.924 177.584 -0.179 0.000 1.186 1115 A CA 1.226 53.022 52.037 -0.402 0.000 0.620 1115 A CB -0.892 17.746 19.000 -0.604 0.000 0.822 1115 A HN 0.375 nan 8.150 nan 0.000 0.443 1116 L N -1.128 120.023 121.223 -0.121 0.000 2.046 1116 L HA -0.162 4.184 4.340 0.010 0.000 0.208 1116 L C 2.552 179.459 176.870 0.062 0.000 1.077 1116 L CA 1.031 55.871 54.840 -0.001 0.000 0.747 1116 L CB -0.560 41.554 42.059 0.092 0.000 0.896 1116 L HN 0.443 nan 8.230 nan 0.000 0.432 1117 L N 0.141 121.389 121.223 0.042 0.000 2.012 1117 L HA -0.238 4.108 4.340 0.010 0.000 0.210 1117 L C 2.471 179.340 176.870 -0.002 0.000 1.073 1117 L CA 1.852 56.700 54.840 0.014 0.000 0.748 1117 L CB -0.572 41.482 42.059 -0.009 0.000 0.891 1117 L HN 0.230 nan 8.230 nan 0.000 0.431 1118 E N -0.638 119.548 120.200 -0.023 0.000 2.110 1118 E HA -0.216 4.140 4.350 0.010 0.000 0.193 1118 E C 2.116 178.709 176.600 -0.012 0.000 0.988 1118 E CA 1.068 57.457 56.400 -0.019 0.000 0.804 1118 E CB -0.255 29.430 29.700 -0.025 0.000 0.745 1118 E HN 0.665 nan 8.360 nan 0.000 0.458 1119 A N 1.330 124.138 122.820 -0.019 0.000 1.877 1119 A HA -0.163 4.163 4.320 0.010 0.000 0.216 1119 A C 2.170 179.751 177.584 -0.006 0.000 1.186 1119 A CA 1.055 53.081 52.037 -0.018 0.000 0.620 1119 A CB -0.539 18.439 19.000 -0.037 0.000 0.822 1119 A HN 0.123 nan 8.150 nan 0.000 0.443 1120 I N -0.413 120.165 120.570 0.012 0.000 2.315 1120 I HA -0.210 3.966 4.170 0.010 0.000 0.248 1120 I C 2.042 178.167 176.117 0.012 0.000 1.117 1120 I CA 1.003 62.318 61.300 0.023 0.000 1.404 1120 I CB -0.196 37.845 38.000 0.067 0.000 1.071 1120 I HN 0.255 nan 8.210 nan 0.000 0.419 1121 L N 0.159 121.386 121.223 0.007 0.000 2.418 1121 L HA 0.114 4.459 4.340 0.010 0.000 0.218 1121 L C 1.483 178.353 176.870 0.000 0.000 1.125 1121 L CA -0.111 54.730 54.840 0.001 0.000 0.835 1121 L CB -0.722 41.334 42.059 -0.004 0.000 0.953 1121 L HN 0.213 nan 8.230 nan 0.000 0.454 1122 G N 0.000 108.800 108.800 0.000 0.000 5.446 1122 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 1122 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1122 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1122 G HN 0.000 nan 8.290 nan 0.000 0.925