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 3gw6_1_E DATA FIRST_RESID 801 DATA SEQUENCE VTIRAXXXXN IRSEVLMEGE YGFIGKSIPT DNPAGQRIIF CGGEGTSSTT DATA SEQUENCE GAQITLYGAN NTDSRRIVYN GDEHLFQSAD VKPYNDNVTA LGGPSNRFTT DATA SEQUENCE AYLGSNPIVT ANGERKTEPV VFDDAFLDAW GDVHYIMYQW LDAVQLKGND DATA SEQUENCE ARIHFGVIAQ QIRDVFIAHG LMDEXXTNCR YAVLCYDKYP RMTDTVFSHN DATA SEQUENCE EIVEHTDEEG NVTTTEEPVY TEVVIHEEGE EWGVRPDGIF FAEAAYQRRK DATA SEQUENCE LERIEARLSA LEQ 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 801 V HA 0.000 nan 4.120 nan 0.000 0.244 801 V C 0.000 176.091 176.094 -0.005 0.000 1.182 801 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 801 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 802 T N 0.805 115.357 114.554 -0.004 0.000 2.792 802 T HA 0.762 5.112 4.350 0.000 0.000 0.280 802 T C -0.391 174.309 174.700 -0.000 0.000 0.990 802 T CA -0.620 61.479 62.100 -0.003 0.000 0.960 802 T CB 1.270 70.136 68.868 -0.004 0.000 0.939 802 T HN 0.914 nan 8.240 nan 0.000 0.439 803 I N 3.888 124.459 120.570 0.002 0.000 2.322 803 I HA 0.305 4.475 4.170 0.000 0.000 0.292 803 I C 0.917 177.035 176.117 0.002 0.000 1.060 803 I CA -0.316 60.986 61.300 0.003 0.000 1.309 803 I CB -0.030 37.974 38.000 0.006 0.000 1.415 803 I HN 0.631 nan 8.210 nan 0.000 0.492 804 R N 3.606 124.107 120.500 0.001 0.000 2.573 804 R HA 0.690 5.030 4.340 0.000 0.000 0.272 804 R C 0.487 176.788 176.300 0.001 0.000 1.009 804 R CA -0.661 55.439 56.100 0.000 0.000 1.059 804 R CB 1.117 31.416 30.300 -0.000 0.000 1.112 804 R HN 0.730 nan 8.270 nan 0.000 0.517 811 I N 0.084 120.653 120.570 -0.002 0.000 4.139 811 I HA 0.342 4.512 4.170 0.000 0.000 0.320 811 I C -0.127 175.988 176.117 -0.002 0.000 1.290 811 I CA 0.166 61.465 61.300 -0.002 0.000 1.253 811 I CB 0.326 38.324 38.000 -0.002 0.000 1.122 811 I HN 0.024 nan 8.210 nan 0.000 0.421 812 R N 1.839 122.338 120.500 -0.001 0.000 2.548 812 R HA 0.561 4.901 4.340 0.000 0.000 0.280 812 R C -0.850 175.450 176.300 0.000 0.000 1.061 812 R CA -0.454 55.645 56.100 -0.001 0.000 0.915 812 R CB 1.346 31.646 30.300 -0.001 0.000 1.210 812 R HN 0.158 nan 8.270 nan 0.000 0.442 813 S N 1.732 117.432 115.700 0.001 0.000 2.585 813 S HA 0.476 4.946 4.470 0.000 0.000 0.277 813 S C -0.572 174.029 174.600 0.003 0.000 1.241 813 S CA -0.806 57.396 58.200 0.002 0.000 1.041 813 S CB 1.239 64.441 63.200 0.003 0.000 0.987 813 S HN 0.733 nan 8.310 nan 0.000 0.512 814 E N 1.014 121.216 120.200 0.004 0.000 2.292 814 E HA 0.553 4.903 4.350 0.000 0.000 0.272 814 E C -1.630 174.973 176.600 0.006 0.000 0.881 814 E CA -1.044 55.358 56.400 0.004 0.000 0.754 814 E CB 2.210 31.911 29.700 0.003 0.000 1.201 814 E HN 0.416 nan 8.360 nan 0.000 0.425 815 V N 3.773 123.691 119.914 0.007 0.000 2.378 815 V HA 0.329 4.449 4.120 0.000 0.000 0.288 815 V C -0.478 175.621 176.094 0.008 0.000 1.016 815 V CA -0.621 61.685 62.300 0.010 0.000 0.840 815 V CB 1.034 32.865 31.823 0.015 0.000 0.994 815 V HN 0.568 nan 8.190 nan 0.000 0.431 816 L N 5.910 127.138 121.223 0.008 0.000 2.296 816 L HA 0.590 4.930 4.340 0.000 0.000 0.286 816 L C -0.127 176.748 176.870 0.009 0.000 1.023 816 L CA -0.288 54.556 54.840 0.008 0.000 0.812 816 L CB 1.603 43.665 42.059 0.006 0.000 1.223 816 L HN 0.500 nan 8.230 nan 0.000 0.421 817 M N 3.305 122.912 119.600 0.012 0.000 2.238 817 M HA 0.405 4.885 4.480 0.000 0.000 0.350 817 M C -0.302 176.001 176.300 0.006 0.000 1.138 817 M CA -0.404 54.904 55.300 0.012 0.000 1.040 817 M CB 1.708 34.323 32.600 0.024 0.000 1.639 817 M HN 0.561 nan 8.290 nan 0.000 0.451 818 E N 0.984 121.180 120.200 -0.007 0.000 2.601 818 E HA 0.790 5.140 4.350 0.000 0.000 0.250 818 E C 0.334 176.913 176.600 -0.035 0.000 1.099 818 E CA -0.515 55.877 56.400 -0.013 0.000 0.968 818 E CB 1.294 30.986 29.700 -0.014 0.000 1.290 818 E HN 0.872 nan 8.360 nan 0.000 0.505 819 G N 0.767 109.546 108.800 -0.035 0.000 2.660 819 G HA2 -0.319 3.641 3.960 0.000 0.000 0.215 819 G HA3 -0.319 3.641 3.960 0.000 0.000 0.215 819 G C 0.506 175.391 174.900 -0.026 0.000 1.345 819 G CA 0.284 45.349 45.100 -0.059 0.000 0.877 819 G HN 0.683 nan 8.290 nan 0.000 0.549 820 E N -1.032 119.154 120.200 -0.024 0.000 2.072 820 E HA 0.101 4.451 4.350 0.000 0.000 0.190 820 E C 0.972 177.667 176.600 0.160 0.000 0.982 820 E CA 1.604 58.048 56.400 0.074 0.000 0.803 820 E CB -0.021 29.760 29.700 0.134 0.000 0.755 820 E HN 0.902 nan 8.360 nan 0.000 0.453 821 Y N -2.481 117.844 120.300 0.041 0.000 2.615 821 Y HA 0.708 5.258 4.550 0.000 0.000 0.341 821 Y C -0.249 175.693 175.900 0.071 0.000 1.089 821 Y CA -1.005 57.128 58.100 0.054 0.000 1.049 821 Y CB 1.084 39.583 38.460 0.066 0.000 1.296 821 Y HN -0.122 nan 8.280 nan 0.000 0.470 822 G N 0.993 109.925 108.800 0.220 0.000 2.432 822 G HA2 0.563 4.523 3.960 0.000 0.000 0.331 822 G HA3 0.563 4.523 3.960 0.000 0.000 0.331 822 G C -2.464 172.637 174.900 0.336 0.000 1.170 822 G CA -0.805 44.386 45.100 0.150 0.000 0.943 822 G HN 0.715 nan 8.290 nan 0.000 0.483 823 F N 1.764 121.784 119.950 0.118 0.000 2.518 823 F HA 0.667 5.194 4.527 0.000 0.000 0.323 823 F C -0.667 175.191 175.800 0.097 0.000 1.129 823 F CA -1.175 56.915 58.000 0.150 0.000 0.920 823 F CB 1.599 40.707 39.000 0.181 0.000 1.160 823 F HN 0.235 nan 8.300 nan 0.000 0.440 824 I N 6.277 126.562 120.570 -0.475 0.000 2.420 824 I HA 0.566 4.736 4.170 0.000 0.000 0.282 824 I C 0.075 175.878 176.117 -0.524 0.000 1.019 824 I CA -0.481 60.648 61.300 -0.285 0.000 1.130 824 I CB 1.193 39.161 38.000 -0.053 0.000 1.262 824 I HN 0.749 nan 8.210 nan 0.000 0.454 825 G N 4.487 113.110 108.800 -0.295 0.000 2.798 825 G HA2 0.630 4.591 3.960 0.000 0.000 0.286 825 G HA3 0.630 4.591 3.960 0.000 0.000 0.286 825 G C -1.588 173.334 174.900 0.037 0.000 1.389 825 G CA -0.548 44.473 45.100 -0.133 0.000 0.894 825 G HN 0.354 nan 8.290 nan 0.000 0.488 826 K N 0.486 120.920 120.400 0.057 0.000 2.394 826 K HA 0.539 4.859 4.320 0.000 0.000 0.260 826 K C 0.526 177.153 176.600 0.046 0.000 0.967 826 K CA -0.442 55.853 56.287 0.012 0.000 0.855 826 K CB 1.145 33.617 32.500 -0.047 0.000 1.101 826 K HN 0.717 nan 8.250 nan 0.000 0.433 827 S N 3.928 119.648 115.700 0.033 0.000 2.584 827 S HA 0.254 4.724 4.470 0.000 0.000 0.270 827 S C 0.567 175.174 174.600 0.011 0.000 1.346 827 S CA -0.638 57.581 58.200 0.031 0.000 1.018 827 S CB 0.124 63.336 63.200 0.020 0.000 0.899 827 S HN 0.563 nan 8.310 nan 0.000 0.542 828 I N 2.689 123.266 120.570 0.012 0.000 2.505 828 I HA 0.176 4.346 4.170 0.000 0.000 0.287 828 I C -2.002 174.112 176.117 -0.005 0.000 1.104 828 I CA -1.720 59.582 61.300 0.004 0.000 1.387 828 I CB -0.090 37.913 38.000 0.006 0.000 1.404 828 I HN 0.487 nan 8.210 nan 0.000 0.528 829 P HA 0.071 nan 4.420 nan 0.000 0.268 829 P C 0.589 177.882 177.300 -0.012 0.000 1.204 829 P CA -0.046 63.042 63.100 -0.019 0.000 0.768 829 P CB 0.647 32.329 31.700 -0.029 0.000 0.842 830 T N 0.036 114.583 114.554 -0.010 0.000 2.812 830 T HA -0.087 4.263 4.350 0.000 0.000 0.264 830 T C 0.898 175.594 174.700 -0.006 0.000 1.042 830 T CA 1.449 63.545 62.100 -0.007 0.000 1.140 830 T CB -0.251 68.614 68.868 -0.006 0.000 0.870 830 T HN 0.414 nan 8.240 nan 0.000 0.445 831 D N 0.426 120.821 120.400 -0.008 0.000 2.490 831 D HA 0.083 4.723 4.640 0.000 0.000 0.244 831 D C 1.032 177.327 176.300 -0.007 0.000 0.979 831 D CA 0.590 54.586 54.000 -0.006 0.000 0.924 831 D CB 0.019 40.816 40.800 -0.004 0.000 1.075 831 D HN 0.304 nan 8.370 nan 0.000 0.488 832 N N 0.735 119.427 118.700 -0.013 0.000 2.757 832 N HA 0.104 4.844 4.740 0.000 0.000 0.296 832 N C -1.988 173.511 175.510 -0.020 0.000 1.874 832 N CA -1.365 51.676 53.050 -0.014 0.000 0.885 832 N CB 1.347 39.824 38.487 -0.016 0.000 1.242 832 N HN -0.176 nan 8.380 nan 0.000 0.488 833 P HA -0.183 nan 4.420 nan 0.000 0.217 833 P C 1.052 178.345 177.300 -0.012 0.000 1.148 833 P CA 1.022 64.114 63.100 -0.013 0.000 0.834 833 P CB 0.187 31.884 31.700 -0.005 0.000 0.783 834 A N -0.215 122.601 122.820 -0.007 0.000 2.216 834 A HA 0.094 4.414 4.320 0.000 0.000 0.214 834 A C 2.160 179.743 177.584 -0.001 0.000 1.160 834 A CA 1.328 53.367 52.037 0.002 0.000 0.725 834 A CB -1.343 17.661 19.000 0.006 0.000 0.784 834 A HN 0.344 nan 8.150 nan 0.000 0.472 835 G N -1.340 107.441 108.800 -0.031 0.000 3.337 835 G HA2 0.211 4.171 3.960 0.000 0.000 0.246 835 G HA3 0.211 4.171 3.960 0.000 0.000 0.246 835 G C 0.444 175.275 174.900 -0.115 0.000 1.131 835 G CA -0.182 44.874 45.100 -0.073 0.000 0.773 835 G HN 0.540 nan 8.290 nan 0.000 0.544 836 Q N 1.458 121.214 119.800 -0.073 0.000 2.247 836 Q HA 0.255 4.595 4.340 0.000 0.000 0.288 836 Q C 0.281 176.198 176.000 -0.139 0.000 1.079 836 Q CA 0.274 56.025 55.803 -0.086 0.000 0.932 836 Q CB 0.225 28.942 28.738 -0.035 0.000 1.133 836 Q HN 0.609 nan 8.270 nan 0.000 0.377 837 R N 2.923 123.300 120.500 -0.205 0.000 2.825 837 R HA 0.389 4.729 4.340 0.000 0.000 0.274 837 R C -1.692 174.421 176.300 -0.311 0.000 1.026 837 R CA -0.828 55.090 56.100 -0.302 0.000 0.867 837 R CB 0.520 30.480 30.300 -0.566 0.000 1.268 837 R HN 0.473 nan 8.270 nan 0.000 0.491 838 I N 2.299 122.663 120.570 -0.344 0.000 2.474 838 I HA 0.436 4.607 4.170 0.000 0.000 0.294 838 I C -0.105 175.675 176.117 -0.562 0.000 1.005 838 I CA -1.234 59.779 61.300 -0.479 0.000 1.113 838 I CB 1.996 39.639 38.000 -0.595 0.000 1.289 838 I HN 0.433 nan 8.210 nan 0.000 0.436 839 I N 5.829 126.069 120.570 -0.552 0.000 2.330 839 I HA 0.306 4.476 4.170 0.000 0.000 0.289 839 I C -0.847 174.988 176.117 -0.470 0.000 1.001 839 I CA -0.379 60.682 61.300 -0.400 0.000 1.193 839 I CB 0.734 38.593 38.000 -0.235 0.000 1.345 839 I HN 0.294 nan 8.210 nan 0.000 0.461 840 F N 5.616 125.523 119.950 -0.071 0.000 2.408 840 F HA 0.515 5.042 4.527 0.000 0.000 0.344 840 F C 0.292 176.071 175.800 -0.035 0.000 1.112 840 F CA -0.597 57.373 58.000 -0.050 0.000 1.096 840 F CB 1.435 40.408 39.000 -0.044 0.000 1.129 840 F HN 0.401 nan 8.300 nan 0.000 0.486 841 C N 1.940 121.319 119.300 0.131 0.000 2.782 841 C HA 0.645 5.105 4.460 0.000 0.000 0.328 841 C C 1.149 176.166 174.990 0.045 0.000 1.145 841 C CA -0.398 58.656 59.018 0.060 0.000 1.358 841 C CB 0.932 28.674 27.740 0.003 0.000 1.841 841 C HN 1.020 nan 8.230 nan 0.000 0.477 842 G N 2.622 111.439 108.800 0.029 0.000 2.848 842 G HA2 0.434 4.394 3.960 0.000 0.000 0.208 842 G HA3 0.434 4.394 3.960 0.000 0.000 0.208 842 G C 0.609 175.509 174.900 0.000 0.000 1.152 842 G CA 0.814 45.923 45.100 0.014 0.000 0.789 842 G HN 1.257 nan 8.290 nan 0.000 0.531 843 G N -0.500 108.295 108.800 -0.008 0.000 3.108 843 G HA2 0.465 4.425 3.960 0.000 0.000 0.268 843 G HA3 0.465 4.425 3.960 0.000 0.000 0.268 843 G C 0.631 175.513 174.900 -0.028 0.000 1.361 843 G CA 0.197 45.284 45.100 -0.021 0.000 1.047 843 G HN 0.192 nan 8.290 nan 0.000 0.540 844 E N -1.374 118.805 120.200 -0.036 0.000 2.216 844 E HA 0.202 4.552 4.350 0.000 0.000 0.192 844 E C 1.023 177.589 176.600 -0.058 0.000 0.988 844 E CA 0.623 57.000 56.400 -0.038 0.000 0.834 844 E CB 0.107 29.788 29.700 -0.033 0.000 0.772 844 E HN 0.492 nan 8.360 nan 0.000 0.479 845 G N -0.460 108.288 108.800 -0.086 0.000 2.714 845 G HA2 0.241 4.201 3.960 0.000 0.000 0.292 845 G HA3 0.241 4.201 3.960 0.000 0.000 0.292 845 G C -0.000 174.787 174.900 -0.187 0.000 1.308 845 G CA -0.112 44.906 45.100 -0.137 0.000 0.964 845 G HN -0.030 nan 8.290 nan 0.000 0.484 846 T N -0.730 113.667 114.554 -0.262 0.000 3.035 846 T HA 0.049 4.399 4.350 0.000 0.000 0.268 846 T C 1.405 175.830 174.700 -0.459 0.000 1.109 846 T CA 1.192 63.137 62.100 -0.259 0.000 1.119 846 T CB -0.361 68.425 68.868 -0.136 0.000 0.900 846 T HN 0.491 nan 8.240 nan 0.000 0.503 847 S N 0.589 115.846 115.700 -0.737 0.000 2.545 847 S HA 0.254 4.724 4.470 0.000 0.000 0.275 847 S C 1.568 176.028 174.600 -0.233 0.000 1.299 847 S CA -0.041 57.759 58.200 -0.667 0.000 1.048 847 S CB 0.995 63.764 63.200 -0.717 0.000 0.938 847 S HN 0.504 nan 8.310 nan 0.000 0.496 848 S N 2.834 118.478 115.700 -0.093 0.000 2.507 848 S HA -0.109 4.361 4.470 0.000 0.000 0.235 848 S C 1.713 176.301 174.600 -0.020 0.000 0.988 848 S CA 1.158 59.345 58.200 -0.022 0.000 0.944 848 S CB -1.074 62.149 63.200 0.037 0.000 0.762 848 S HN 0.944 nan 8.310 nan 0.000 0.526 849 T N -1.801 112.735 114.554 -0.030 0.000 3.113 849 T HA -0.001 4.349 4.350 0.000 0.000 0.263 849 T C 1.407 176.090 174.700 -0.028 0.000 1.143 849 T CA 1.323 63.415 62.100 -0.014 0.000 1.090 849 T CB -0.788 68.082 68.868 0.003 0.000 0.922 849 T HN 0.417 nan 8.240 nan 0.000 0.521 850 T N 0.443 114.966 114.554 -0.051 0.000 3.037 850 T HA 0.531 4.881 4.350 0.000 0.000 0.251 850 T C 0.843 175.523 174.700 -0.033 0.000 1.079 850 T CA 0.361 62.432 62.100 -0.048 0.000 1.067 850 T CB 0.217 69.040 68.868 -0.074 0.000 0.948 850 T HN 0.789 nan 8.240 nan 0.000 0.496 851 G N 0.317 109.102 108.800 -0.026 0.000 2.325 851 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 851 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 851 G C -1.295 173.604 174.900 -0.003 0.000 1.448 851 G CA -0.538 44.553 45.100 -0.015 0.000 0.838 851 G HN 0.283 nan 8.290 nan 0.000 0.579 852 A N -0.272 122.549 122.820 0.002 0.000 2.520 852 A HA 0.602 4.922 4.320 0.000 0.000 0.235 852 A C 0.388 178.002 177.584 0.050 0.000 1.065 852 A CA 0.609 52.658 52.037 0.021 0.000 0.764 852 A CB 0.275 19.279 19.000 0.007 0.000 1.002 852 A HN 0.712 nan 8.150 nan 0.000 0.502 853 Q N 0.025 119.875 119.800 0.083 0.000 2.397 853 Q HA 0.665 5.005 4.340 0.000 0.000 0.275 853 Q C -1.448 174.631 176.000 0.132 0.000 1.090 853 Q CA -0.427 55.433 55.803 0.096 0.000 0.809 853 Q CB 2.543 31.320 28.738 0.065 0.000 1.362 853 Q HN 0.710 nan 8.270 nan 0.000 0.431 854 I N 1.300 121.956 120.570 0.142 0.000 2.466 854 I HA 0.397 4.567 4.170 0.000 0.000 0.289 854 I C -0.826 175.359 176.117 0.113 0.000 1.026 854 I CA -0.489 60.875 61.300 0.106 0.000 1.078 854 I CB 2.348 40.416 38.000 0.114 0.000 1.249 854 I HN 0.484 nan 8.210 nan 0.000 0.429 855 T N 7.049 121.609 114.554 0.010 0.000 2.812 855 T HA 0.553 4.904 4.350 0.000 0.000 0.282 855 T C -0.338 174.354 174.700 -0.013 0.000 0.990 855 T CA -0.484 61.580 62.100 -0.059 0.000 0.960 855 T CB 1.169 69.952 68.868 -0.143 0.000 0.948 855 T HN 0.261 nan 8.240 nan 0.000 0.438 856 L N 3.799 124.999 121.223 -0.038 0.000 2.272 856 L HA 0.507 4.847 4.340 0.000 0.000 0.289 856 L C -0.716 176.137 176.870 -0.027 0.000 1.032 856 L CA -1.035 53.833 54.840 0.048 0.000 0.810 856 L CB 0.632 42.739 42.059 0.079 0.000 1.205 856 L HN 0.644 nan 8.230 nan 0.000 0.422 857 Y N 1.073 121.342 120.300 -0.052 0.000 2.308 857 Y HA 0.431 4.981 4.550 0.000 0.000 0.329 857 Y C 1.205 177.086 175.900 -0.032 0.000 1.111 857 Y CA -0.580 57.490 58.100 -0.051 0.000 1.179 857 Y CB 1.537 39.968 38.460 -0.047 0.000 1.201 857 Y HN 0.663 nan 8.280 nan 0.000 0.483 858 G N 0.579 109.427 108.800 0.080 0.000 2.606 858 G HA2 0.298 4.258 3.960 0.000 0.000 0.252 858 G HA3 0.298 4.258 3.960 0.000 0.000 0.252 858 G C 0.773 175.713 174.900 0.068 0.000 1.206 858 G CA -0.070 45.063 45.100 0.056 0.000 0.861 858 G HN 0.874 nan 8.290 nan 0.000 0.561 859 A N 0.338 123.188 122.820 0.050 0.000 2.015 859 A HA -0.056 4.264 4.320 0.000 0.000 0.219 859 A C 1.990 179.592 177.584 0.030 0.000 1.163 859 A CA 1.450 53.509 52.037 0.038 0.000 0.646 859 A CB -0.328 18.690 19.000 0.030 0.000 0.806 859 A HN 0.703 nan 8.150 nan 0.000 0.448 860 N N 0.070 118.787 118.700 0.028 0.000 2.461 860 N HA -0.023 4.718 4.740 0.000 0.000 0.188 860 N C 0.469 175.994 175.510 0.024 0.000 1.134 860 N CA -0.186 52.876 53.050 0.020 0.000 0.878 860 N CB 0.041 38.535 38.487 0.012 0.000 0.972 860 N HN 0.415 nan 8.380 nan 0.000 0.456 861 N N 0.578 119.304 118.700 0.044 0.000 2.525 861 N HA 0.019 4.759 4.740 0.000 0.000 0.271 861 N C 0.751 176.293 175.510 0.054 0.000 1.194 861 N CA 0.312 53.402 53.050 0.066 0.000 0.964 861 N CB 0.950 39.526 38.487 0.148 0.000 1.126 861 N HN -0.052 nan 8.380 nan 0.000 0.452 862 T N 1.059 115.643 114.554 0.050 0.000 2.620 862 T HA -0.185 4.165 4.350 0.000 0.000 0.267 862 T C -0.095 174.607 174.700 0.003 0.000 1.044 862 T CA 1.366 63.482 62.100 0.026 0.000 1.161 862 T CB -0.223 68.662 68.868 0.029 0.000 0.862 862 T HN 0.576 nan 8.240 nan 0.000 0.438 863 D N 2.283 122.682 120.400 -0.003 0.000 2.522 863 D HA 0.258 4.898 4.640 0.000 0.000 0.218 863 D C -0.394 175.850 176.300 -0.092 0.000 1.149 863 D CA 0.046 53.982 54.000 -0.107 0.000 0.981 863 D CB 0.557 41.194 40.800 -0.271 0.000 1.041 863 D HN 0.127 nan 8.370 nan 0.000 0.518 864 S N 1.588 117.266 115.700 -0.037 0.000 2.525 864 S HA -0.031 4.439 4.470 0.000 0.000 0.285 864 S C 0.988 175.581 174.600 -0.011 0.000 1.283 864 S CA -0.050 58.150 58.200 0.000 0.000 1.072 864 S CB 0.114 63.315 63.200 0.001 0.000 0.867 864 S HN 0.461 nan 8.310 nan 0.000 0.492 865 R N 0.700 121.221 120.500 0.036 0.000 3.770 865 R HA -0.175 4.165 4.340 0.000 0.000 0.305 865 R C 0.146 176.445 176.300 -0.002 0.000 1.184 865 R CA 0.812 56.934 56.100 0.036 0.000 0.823 865 R CB -1.551 28.759 30.300 0.016 0.000 1.285 865 R HN 0.750 nan 8.270 nan 0.000 0.499 866 R N 1.452 121.904 120.500 -0.080 0.000 2.441 866 R HA 0.415 4.756 4.340 0.000 0.000 0.284 866 R C -0.127 176.145 176.300 -0.047 0.000 1.070 866 R CA -0.158 55.793 56.100 -0.249 0.000 1.047 866 R CB 0.623 30.462 30.300 -0.767 0.000 1.016 866 R HN 0.166 nan 8.270 nan 0.000 0.477 867 I N 4.117 124.653 120.570 -0.055 0.000 2.433 867 I HA 0.289 4.459 4.170 0.000 0.000 0.292 867 I C -0.788 175.242 176.117 -0.146 0.000 1.001 867 I CA -1.182 60.069 61.300 -0.082 0.000 1.119 867 I CB 2.201 40.070 38.000 -0.218 0.000 1.289 867 I HN 0.321 nan 8.210 nan 0.000 0.438 868 V N 6.749 126.604 119.914 -0.100 0.000 2.376 868 V HA 0.317 4.437 4.120 0.000 0.000 0.287 868 V C -0.943 175.095 176.094 -0.094 0.000 1.015 868 V CA -0.582 61.710 62.300 -0.012 0.000 0.834 868 V CB 1.044 32.964 31.823 0.162 0.000 1.001 868 V HN 0.424 nan 8.190 nan 0.000 0.428 869 Y N 3.524 123.889 120.300 0.108 0.000 2.383 869 Y HA 0.494 5.044 4.550 0.000 0.000 0.344 869 Y C 0.595 176.645 175.900 0.250 0.000 0.986 869 Y CA -0.389 57.788 58.100 0.129 0.000 1.175 869 Y CB 0.794 39.234 38.460 -0.033 0.000 1.152 869 Y HN 0.564 nan 8.280 nan 0.000 0.511 870 N N 2.558 121.495 118.700 0.394 0.000 2.573 870 N HA 0.565 5.305 4.740 0.000 0.000 0.262 870 N C -0.752 174.864 175.510 0.176 0.000 1.029 870 N CA -0.248 52.984 53.050 0.304 0.000 0.882 870 N CB 1.207 39.805 38.487 0.185 0.000 1.204 870 N HN 0.886 nan 8.380 nan 0.000 0.519 871 G N 0.827 109.634 108.800 0.011 0.000 2.684 871 G HA2 0.213 4.173 3.960 0.000 0.000 0.290 871 G HA3 0.213 4.173 3.960 0.000 0.000 0.290 871 G C -0.333 174.414 174.900 -0.255 0.000 1.425 871 G CA -0.492 44.496 45.100 -0.186 0.000 0.822 871 G HN 0.323 nan 8.290 nan 0.000 0.482 872 D N -0.150 120.147 120.400 -0.173 0.000 2.347 872 D HA 0.101 4.741 4.640 0.000 0.000 0.213 872 D C 0.336 176.545 176.300 -0.152 0.000 0.985 872 D CA 1.021 54.950 54.000 -0.119 0.000 0.879 872 D CB 0.641 41.402 40.800 -0.065 0.000 0.919 872 D HN 0.542 nan 8.370 nan 0.000 0.526 873 E N -0.074 119.979 120.200 -0.245 0.000 2.308 873 E HA 0.258 4.608 4.350 0.000 0.000 0.275 873 E C -0.750 175.636 176.600 -0.357 0.000 0.890 873 E CA -0.622 55.651 56.400 -0.211 0.000 0.754 873 E CB 2.000 31.631 29.700 -0.115 0.000 1.207 873 E HN 0.053 nan 8.360 nan 0.000 0.426 874 H N 2.890 121.940 119.070 -0.035 0.000 2.725 874 H HA 0.309 4.865 4.556 0.000 0.000 0.283 874 H C -0.721 174.506 175.328 -0.168 0.000 1.110 874 H CA -0.366 55.609 56.048 -0.121 0.000 1.289 874 H CB 0.464 30.206 29.762 -0.034 0.000 1.400 874 H HN 0.302 nan 8.280 nan 0.000 0.493 875 L N 3.940 125.070 121.223 -0.155 0.000 2.276 875 L HA 0.309 4.649 4.340 0.000 0.000 0.286 875 L C -0.355 176.383 176.870 -0.219 0.000 1.024 875 L CA -0.636 54.140 54.840 -0.107 0.000 0.826 875 L CB 0.614 42.633 42.059 -0.067 0.000 1.211 875 L HN 0.297 nan 8.230 nan 0.000 0.422 876 F N 2.419 122.374 119.950 0.009 0.000 2.375 876 F HA 0.297 4.824 4.527 0.000 0.000 0.362 876 F C 0.652 176.449 175.800 -0.006 0.000 1.129 876 F CA -0.136 57.861 58.000 -0.004 0.000 1.154 876 F CB 0.994 39.980 39.000 -0.023 0.000 1.205 876 F HN 0.494 nan 8.300 nan 0.000 0.513 877 Q N 1.675 121.545 119.800 0.116 0.000 2.230 877 Q HA 0.393 4.733 4.340 0.000 0.000 0.253 877 Q C 0.518 176.562 176.000 0.073 0.000 0.919 877 Q CA -0.090 55.755 55.803 0.070 0.000 0.908 877 Q CB 1.244 29.997 28.738 0.026 0.000 1.245 877 Q HN 0.810 nan 8.270 nan 0.000 0.437 878 S N -0.196 115.536 115.700 0.052 0.000 2.765 878 S HA -0.192 4.278 4.470 0.000 0.000 0.266 878 S C -0.584 174.038 174.600 0.036 0.000 1.302 878 S CA 0.784 59.007 58.200 0.038 0.000 1.274 878 S CB -1.592 61.628 63.200 0.033 0.000 1.559 878 S HN 1.038 nan 8.310 nan 0.000 0.658 879 A N 0.258 123.106 122.820 0.046 0.000 2.597 879 A HA 0.582 4.902 4.320 0.000 0.000 0.292 879 A C -1.454 176.135 177.584 0.008 0.000 1.057 879 A CA -0.749 51.304 52.037 0.025 0.000 0.674 879 A CB 0.712 19.727 19.000 0.025 0.000 1.278 879 A HN 0.058 nan 8.150 nan 0.000 0.416 880 D N 0.387 120.775 120.400 -0.019 0.000 2.419 880 D HA 0.291 4.931 4.640 0.000 0.000 0.236 880 D C 0.036 176.272 176.300 -0.106 0.000 1.165 880 D CA 0.412 54.382 54.000 -0.051 0.000 0.882 880 D CB 0.815 41.585 40.800 -0.049 0.000 1.201 880 D HN 0.218 nan 8.370 nan 0.000 0.443 881 V N 3.041 122.850 119.914 -0.174 0.000 2.334 881 V HA 0.162 4.282 4.120 0.000 0.000 0.267 881 V C 0.542 176.514 176.094 -0.204 0.000 1.040 881 V CA -0.141 61.975 62.300 -0.307 0.000 0.866 881 V CB 0.154 31.681 31.823 -0.494 0.000 1.019 881 V HN 0.302 nan 8.190 nan 0.000 0.468 882 K N 5.467 125.772 120.400 -0.157 0.000 2.350 882 K HA 0.682 5.002 4.320 0.000 0.000 0.241 882 K C -2.382 174.181 176.600 -0.061 0.000 0.994 882 K CA -1.649 54.582 56.287 -0.094 0.000 0.839 882 K CB 1.796 34.254 32.500 -0.071 0.000 1.244 882 K HN 0.450 nan 8.250 nan 0.000 0.443 883 P HA 0.053 nan 4.420 nan 0.000 0.276 883 P C -0.092 177.244 177.300 0.060 0.000 1.252 883 P CA -0.312 62.804 63.100 0.027 0.000 0.802 883 P CB 0.599 32.315 31.700 0.027 0.000 1.035 884 Y N 1.402 121.693 120.300 -0.015 0.000 2.206 884 Y HA -0.070 4.480 4.550 0.001 0.000 0.292 884 Y C 0.918 176.814 175.900 -0.006 0.000 1.123 884 Y CA 1.201 59.296 58.100 -0.008 0.000 1.142 884 Y CB 0.040 38.501 38.460 0.001 0.000 1.006 884 Y HN 0.411 nan 8.280 nan 0.000 0.518 885 N N -0.397 118.420 118.700 0.195 0.000 2.604 885 N HA 0.154 4.894 4.740 0.000 0.000 0.297 885 N C -1.662 173.870 175.510 0.036 0.000 1.266 885 N CA -0.606 52.506 53.050 0.104 0.000 0.961 885 N CB 0.509 39.090 38.487 0.156 0.000 1.166 885 N HN -0.030 nan 8.380 nan 0.000 0.601 886 D N -0.001 120.413 120.400 0.023 0.000 2.303 886 D HA 0.250 4.890 4.640 0.000 0.000 0.236 886 D C -0.863 175.448 176.300 0.017 0.000 1.068 886 D CA -0.127 53.879 54.000 0.009 0.000 0.830 886 D CB 0.146 40.945 40.800 -0.002 0.000 1.109 886 D HN 0.507 nan 8.370 nan 0.000 0.496 887 N N 2.794 121.504 118.700 0.016 0.000 2.738 887 N HA -0.211 4.529 4.740 0.000 0.000 0.249 887 N C 0.002 175.525 175.510 0.022 0.000 1.047 887 N CA 1.140 54.201 53.050 0.018 0.000 0.707 887 N CB -0.932 37.563 38.487 0.014 0.000 0.937 887 N HN 0.271 nan 8.380 nan 0.000 0.545 888 V N -2.430 117.501 119.914 0.028 0.000 3.368 888 V HA 0.400 4.520 4.120 0.000 0.000 0.255 888 V C 0.760 176.871 176.094 0.029 0.000 1.466 888 V CA 1.478 63.795 62.300 0.029 0.000 1.095 888 V CB 0.601 32.446 31.823 0.035 0.000 0.899 888 V HN 0.552 nan 8.190 nan 0.000 0.440 889 T N -0.638 113.936 114.554 0.033 0.000 2.942 889 T HA 0.904 5.254 4.350 0.000 0.000 0.289 889 T C -0.275 174.444 174.700 0.031 0.000 1.044 889 T CA -0.059 62.060 62.100 0.032 0.000 1.023 889 T CB 1.956 70.846 68.868 0.037 0.000 1.123 889 T HN 1.235 nan 8.240 nan 0.000 0.512 890 A N 1.031 123.871 122.820 0.035 0.000 2.485 890 A HA 0.777 5.097 4.320 0.000 0.000 0.292 890 A C -0.849 176.774 177.584 0.065 0.000 1.147 890 A CA -1.117 50.946 52.037 0.043 0.000 0.750 890 A CB 1.170 20.194 19.000 0.040 0.000 1.331 890 A HN 0.918 nan 8.150 nan 0.000 0.419 891 L N 1.960 123.235 121.223 0.088 0.000 2.281 891 L HA 0.525 4.865 4.340 0.000 0.000 0.285 891 L C 1.166 178.174 176.870 0.229 0.000 1.074 891 L CA 0.836 55.782 54.840 0.177 0.000 0.817 891 L CB 0.367 42.502 42.059 0.126 0.000 1.168 891 L HN 1.383 nan 8.230 nan 0.000 0.434 892 G N 2.906 111.851 108.800 0.243 0.000 2.697 892 G HA2 0.080 4.040 3.960 0.000 0.000 0.240 892 G HA3 0.080 4.040 3.960 0.000 0.000 0.240 892 G C -0.151 174.721 174.900 -0.046 0.000 1.346 892 G CA -0.414 44.672 45.100 -0.023 0.000 0.887 892 G HN 1.131 nan 8.290 nan 0.000 0.569 893 G N -2.695 106.039 108.800 -0.111 0.000 2.559 893 G HA2 0.740 4.700 3.960 0.000 0.000 0.291 893 G HA3 0.740 4.700 3.960 0.000 0.000 0.291 893 G C -1.884 172.924 174.900 -0.154 0.000 1.424 893 G CA 0.491 45.530 45.100 -0.102 0.000 0.786 893 G HN 0.621 nan 8.290 nan 0.000 0.485 894 P HA -0.120 nan 4.420 nan 0.000 0.216 894 P C 1.593 178.657 177.300 -0.394 0.000 1.167 894 P CA 2.213 65.210 63.100 -0.172 0.000 0.914 894 P CB 0.321 31.992 31.700 -0.047 0.000 0.793 895 S N -1.900 113.378 115.700 -0.704 0.000 2.582 895 S HA 0.163 4.633 4.470 0.000 0.000 0.234 895 S C 0.385 174.646 174.600 -0.565 0.000 0.961 895 S CA -0.380 57.236 58.200 -0.973 0.000 0.953 895 S CB -1.059 60.978 63.200 -1.940 0.000 0.800 895 S HN 0.017 nan 8.310 nan 0.000 0.471 896 N N 2.096 120.574 118.700 -0.370 0.000 2.672 896 N HA 0.198 4.938 4.740 0.000 0.000 0.295 896 N C -1.187 174.120 175.510 -0.339 0.000 1.924 896 N CA -0.182 52.685 53.050 -0.305 0.000 0.851 896 N CB 1.005 39.347 38.487 -0.241 0.000 1.281 896 N HN 0.287 nan 8.380 nan 0.000 0.494 897 R N 0.195 120.525 120.500 -0.284 0.000 2.390 897 R HA 0.329 4.669 4.340 0.000 0.000 0.291 897 R C -0.188 175.973 176.300 -0.231 0.000 1.070 897 R CA -0.224 55.754 56.100 -0.203 0.000 1.014 897 R CB 0.791 31.020 30.300 -0.119 0.000 1.007 897 R HN 0.043 nan 8.270 nan 0.000 0.466 898 F N 0.662 120.598 119.950 -0.024 0.000 2.418 898 F HA 0.026 4.554 4.527 0.000 0.000 0.341 898 F C 2.090 177.886 175.800 -0.007 0.000 1.120 898 F CA -0.028 57.970 58.000 -0.004 0.000 1.232 898 F CB 1.105 40.111 39.000 0.011 0.000 1.175 898 F HN 0.641 nan 8.300 nan 0.000 0.569 899 T N -1.943 112.736 114.554 0.208 0.000 2.708 899 T HA 0.002 4.352 4.350 0.000 0.000 0.266 899 T C 0.586 175.339 174.700 0.089 0.000 1.037 899 T CA 1.627 63.789 62.100 0.104 0.000 1.146 899 T CB -0.505 68.422 68.868 0.098 0.000 0.865 899 T HN 0.692 nan 8.240 nan 0.000 0.435 900 T N -1.202 113.409 114.554 0.095 0.000 2.653 900 T HA 0.677 5.027 4.350 0.000 0.000 0.306 900 T C -1.762 172.929 174.700 -0.016 0.000 1.426 900 T CA -0.691 61.410 62.100 0.003 0.000 1.008 900 T CB 1.340 70.122 68.868 -0.144 0.000 1.692 900 T HN 0.582 nan 8.240 nan 0.000 0.483 901 A N 0.352 123.122 122.820 -0.084 0.000 2.332 901 A HA 0.695 5.016 4.320 0.000 0.000 0.300 901 A C -1.531 175.995 177.584 -0.098 0.000 1.153 901 A CA -0.700 51.301 52.037 -0.061 0.000 0.764 901 A CB 0.285 19.256 19.000 -0.048 0.000 1.174 901 A HN 0.721 nan 8.150 nan 0.000 0.467 902 Y N 2.951 123.246 120.300 -0.009 0.000 2.539 902 Y HA 0.424 4.974 4.550 0.000 0.000 0.352 902 Y C 0.175 176.073 175.900 -0.004 0.000 1.004 902 Y CA 0.465 58.567 58.100 0.003 0.000 1.278 902 Y CB 0.425 38.888 38.460 0.006 0.000 1.136 902 Y HN 0.509 nan 8.280 nan 0.000 0.528 903 L N 1.341 122.624 121.223 0.100 0.000 2.333 903 L HA 0.555 4.895 4.340 0.000 0.000 0.269 903 L C 1.256 178.164 176.870 0.064 0.000 1.010 903 L CA -0.636 54.242 54.840 0.063 0.000 0.818 903 L CB 1.910 43.987 42.059 0.030 0.000 1.306 903 L HN 0.692 nan 8.230 nan 0.000 0.430 904 G N -0.089 108.740 108.800 0.048 0.000 2.603 904 G HA2 0.069 4.029 3.960 0.000 0.000 0.214 904 G HA3 0.069 4.029 3.960 0.000 0.000 0.214 904 G C 0.424 175.343 174.900 0.032 0.000 1.140 904 G CA 0.726 45.850 45.100 0.041 0.000 0.800 904 G HN 0.590 nan 8.290 nan 0.000 0.533 905 S N -0.709 115.008 115.700 0.028 0.000 2.638 905 S HA 0.493 4.963 4.470 0.000 0.000 0.274 905 S C -1.099 173.516 174.600 0.025 0.000 1.157 905 S CA -0.989 57.225 58.200 0.025 0.000 0.826 905 S CB 1.614 64.826 63.200 0.021 0.000 1.139 905 S HN -0.021 nan 8.310 nan 0.000 0.474 906 N N 2.047 120.762 118.700 0.026 0.000 2.518 906 N HA 0.399 5.139 4.740 0.000 0.000 0.266 906 N C -2.469 173.062 175.510 0.035 0.000 1.196 906 N CA -0.739 52.330 53.050 0.031 0.000 0.947 906 N CB -0.258 38.249 38.487 0.033 0.000 1.098 906 N HN 0.519 nan 8.380 nan 0.000 0.450 907 P HA 0.137 nan 4.420 nan 0.000 0.267 907 P C -0.255 177.074 177.300 0.049 0.000 1.200 907 P CA 0.232 63.357 63.100 0.041 0.000 0.772 907 P CB 0.605 32.334 31.700 0.048 0.000 0.855 908 I N 1.280 121.876 120.570 0.043 0.000 2.377 908 I HA 0.275 4.445 4.170 0.000 0.000 0.293 908 I C -0.418 175.730 176.117 0.052 0.000 0.987 908 I CA -0.898 60.430 61.300 0.047 0.000 1.185 908 I CB 1.799 39.819 38.000 0.033 0.000 1.341 908 I HN -0.053 nan 8.210 nan 0.000 0.455 909 V N 4.856 124.811 119.914 0.067 0.000 2.325 909 V HA 0.294 4.414 4.120 0.000 0.000 0.280 909 V C 0.158 176.282 176.094 0.050 0.000 1.016 909 V CA -0.375 61.964 62.300 0.066 0.000 0.818 909 V CB 1.300 33.182 31.823 0.099 0.000 1.019 909 V HN 0.851 nan 8.190 nan 0.000 0.434 910 T N 2.910 117.484 114.554 0.033 0.000 2.952 910 T HA 0.709 5.059 4.350 0.000 0.000 0.286 910 T C 0.940 175.648 174.700 0.013 0.000 1.024 910 T CA 0.291 62.403 62.100 0.021 0.000 1.029 910 T CB 2.125 71.002 68.868 0.015 0.000 1.094 910 T HN 0.602 nan 8.240 nan 0.000 0.515 911 A N 1.929 124.752 122.820 0.005 0.000 2.140 911 A HA 0.347 4.667 4.320 0.000 0.000 0.209 911 A C 0.988 178.571 177.584 -0.002 0.000 1.181 911 A CA 0.626 52.662 52.037 -0.001 0.000 0.824 911 A CB -0.943 18.052 19.000 -0.009 0.000 0.879 911 A HN 1.130 nan 8.150 nan 0.000 0.480 912 N N -0.892 117.807 118.700 -0.001 0.000 2.688 912 N HA -0.234 4.506 4.740 0.000 0.000 0.258 912 N C 0.908 176.415 175.510 -0.005 0.000 1.016 912 N CA 0.535 53.584 53.050 -0.003 0.000 0.747 912 N CB -1.162 37.324 38.487 -0.003 0.000 0.895 912 N HN 1.341 nan 8.380 nan 0.000 0.543 913 G N -0.211 108.586 108.800 -0.006 0.000 2.245 913 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 913 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 913 G C -0.034 174.861 174.900 -0.009 0.000 0.985 913 G CA 0.755 45.850 45.100 -0.007 0.000 0.625 913 G HN 0.681 nan 8.290 nan 0.000 0.536 914 E N 1.099 121.294 120.200 -0.008 0.000 2.452 914 E HA 0.195 4.545 4.350 0.000 0.000 0.261 914 E C 0.562 177.153 176.600 -0.014 0.000 0.987 914 E CA -0.174 56.221 56.400 -0.009 0.000 0.926 914 E CB 0.364 30.060 29.700 -0.008 0.000 0.934 914 E HN 0.156 nan 8.360 nan 0.000 0.452 915 R N 3.218 123.709 120.500 -0.015 0.000 2.298 915 R HA 0.182 4.522 4.340 0.000 0.000 0.310 915 R C 0.062 176.347 176.300 -0.025 0.000 1.068 915 R CA 0.062 56.151 56.100 -0.019 0.000 0.957 915 R CB 0.564 30.854 30.300 -0.018 0.000 1.003 915 R HN 0.384 nan 8.270 nan 0.000 0.454 916 K N 0.896 121.278 120.400 -0.031 0.000 2.106 916 K HA 0.231 4.551 4.320 0.000 0.000 0.246 916 K C 0.607 177.182 176.600 -0.043 0.000 0.987 916 K CA -0.542 55.720 56.287 -0.041 0.000 0.904 916 K CB 1.076 33.546 32.500 -0.049 0.000 1.071 916 K HN 0.570 nan 8.250 nan 0.000 0.453 917 T N -0.938 113.585 114.554 -0.051 0.000 2.698 917 T HA 0.087 4.437 4.350 0.000 0.000 0.295 917 T C 0.215 174.882 174.700 -0.055 0.000 1.007 917 T CA -0.814 61.255 62.100 -0.052 0.000 0.980 917 T CB 0.426 69.257 68.868 -0.061 0.000 1.036 917 T HN 0.280 nan 8.240 nan 0.000 0.526 918 E N 2.185 122.354 120.200 -0.052 0.000 2.265 918 E HA 0.239 4.589 4.350 0.000 0.000 0.272 918 E C -2.080 174.481 176.600 -0.064 0.000 1.067 918 E CA -1.814 54.556 56.400 -0.050 0.000 0.900 918 E CB -0.196 29.480 29.700 -0.041 0.000 1.017 918 E HN 0.486 nan 8.360 nan 0.000 0.431 919 P HA -0.068 nan 4.420 nan 0.000 0.263 919 P C -0.715 176.535 177.300 -0.084 0.000 1.168 919 P CA 0.255 63.304 63.100 -0.084 0.000 0.759 919 P CB 0.468 32.128 31.700 -0.066 0.000 0.782 920 V N 4.249 124.091 119.914 -0.120 0.000 2.482 920 V HA 0.145 4.265 4.120 0.000 0.000 0.295 920 V C 0.272 176.286 176.094 -0.133 0.000 1.026 920 V CA -0.972 61.260 62.300 -0.113 0.000 0.856 920 V CB 1.821 33.568 31.823 -0.127 0.000 1.001 920 V HN 0.533 nan 8.190 nan 0.000 0.424 921 V N 2.262 122.145 119.914 -0.051 0.000 2.843 921 V HA 0.097 4.217 4.120 0.000 0.000 0.305 921 V C 0.170 176.266 176.094 0.004 0.000 1.120 921 V CA -0.012 62.301 62.300 0.021 0.000 1.254 921 V CB -0.527 31.330 31.823 0.056 0.000 0.901 921 V HN 0.569 nan 8.190 nan 0.000 0.503 922 F N 3.796 123.714 119.950 -0.055 0.000 2.539 922 F HA 0.126 4.654 4.527 0.000 0.000 0.393 922 F C 1.235 177.037 175.800 0.004 0.000 1.032 922 F CA 0.565 58.524 58.000 -0.070 0.000 1.120 922 F CB -0.340 38.641 39.000 -0.032 0.000 1.014 922 F HN 0.979 nan 8.300 nan 0.000 0.546 923 D N 2.294 122.751 120.400 0.095 0.000 2.478 923 D HA -0.096 4.544 4.640 0.000 0.000 0.234 923 D C 0.745 177.169 176.300 0.208 0.000 1.154 923 D CA -0.203 53.871 54.000 0.123 0.000 0.874 923 D CB 0.736 41.590 40.800 0.089 0.000 1.198 923 D HN 0.400 nan 8.370 nan 0.000 0.455 924 D N 1.873 122.370 120.400 0.161 0.000 2.087 924 D HA -0.226 4.414 4.640 0.000 0.000 0.192 924 D C 2.150 178.564 176.300 0.191 0.000 0.993 924 D CA 2.220 56.319 54.000 0.164 0.000 0.828 924 D CB -0.821 40.048 40.800 0.115 0.000 0.968 924 D HN 0.635 nan 8.370 nan 0.000 0.448 925 A N 0.676 123.599 122.820 0.171 0.000 1.940 925 A HA -0.257 4.063 4.320 0.000 0.000 0.221 925 A C 2.183 179.877 177.584 0.183 0.000 1.190 925 A CA 1.740 53.879 52.037 0.169 0.000 0.647 925 A CB -1.240 17.852 19.000 0.153 0.000 0.821 925 A HN 0.328 nan 8.150 nan 0.000 0.457 926 F N -0.021 119.974 119.950 0.076 0.000 2.216 926 F HA -0.118 4.409 4.527 0.000 0.000 0.300 926 F C 1.707 177.567 175.800 0.099 0.000 1.085 926 F CA 1.276 59.296 58.000 0.032 0.000 1.326 926 F CB -0.011 38.984 39.000 -0.009 0.000 1.027 926 F HN 0.117 nan 8.300 nan 0.000 0.497 927 L N 0.352 121.755 121.223 0.300 0.000 2.156 927 L HA -0.127 4.213 4.340 0.000 0.000 0.208 927 L C 1.839 178.848 176.870 0.231 0.000 1.095 927 L CA 1.504 56.527 54.840 0.304 0.000 0.770 927 L CB -1.668 40.603 42.059 0.355 0.000 0.914 927 L HN 0.127 nan 8.230 nan 0.000 0.439 928 D N 0.290 120.776 120.400 0.142 0.000 2.104 928 D HA -0.170 4.470 4.640 0.000 0.000 0.194 928 D C 2.278 178.526 176.300 -0.086 0.000 0.994 928 D CA 1.524 55.591 54.000 0.112 0.000 0.830 928 D CB -0.077 40.812 40.800 0.148 0.000 0.959 928 D HN 0.280 nan 8.370 nan 0.000 0.452 929 A N 0.393 122.976 122.820 -0.395 0.000 1.902 929 A HA -0.183 4.137 4.320 0.000 0.000 0.217 929 A C 1.987 179.235 177.584 -0.559 0.000 1.181 929 A CA 0.993 52.396 52.037 -1.055 0.000 0.623 929 A CB -1.222 17.191 19.000 -0.978 0.000 0.818 929 A HN 0.489 nan 8.150 nan 0.000 0.443 930 W N 0.946 121.874 121.300 -0.620 0.000 2.468 930 W HA -0.108 4.553 4.660 0.001 0.000 0.262 930 W C 1.852 177.977 176.519 -0.656 0.000 1.241 930 W CA 1.021 58.011 57.345 -0.592 0.000 1.232 930 W CB -0.166 28.966 29.460 -0.546 0.000 1.124 930 W HN 0.410 nan 8.180 nan 0.000 0.597 931 G N -0.091 108.427 108.800 -0.470 0.000 2.471 931 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 931 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 931 G C 0.942 175.631 174.900 -0.351 0.000 1.125 931 G CA 0.867 45.707 45.100 -0.433 0.000 0.775 931 G HN 0.126 nan 8.290 nan 0.000 0.548 932 D N 0.018 120.184 120.400 -0.390 0.000 2.340 932 D HA 0.101 4.741 4.640 0.000 0.000 0.220 932 D C 1.003 176.817 176.300 -0.809 0.000 1.039 932 D CA -0.074 53.683 54.000 -0.405 0.000 0.866 932 D CB 0.554 41.239 40.800 -0.191 0.000 0.913 932 D HN 0.060 nan 8.370 nan 0.000 0.523 933 V N 1.026 120.404 119.914 -0.894 0.000 2.715 933 V HA 0.047 4.167 4.120 0.000 0.000 0.299 933 V C 0.146 175.710 176.094 -0.883 0.000 1.054 933 V CA 0.085 61.741 62.300 -1.073 0.000 1.077 933 V CB 0.680 31.583 31.823 -1.533 0.000 0.972 933 V HN 0.169 nan 8.190 nan 0.000 0.484 934 H N 2.938 121.686 119.070 -0.537 0.000 2.524 934 H HA 0.546 5.102 4.556 0.000 0.000 0.353 934 H C -1.437 173.619 175.328 -0.454 0.000 1.136 934 H CA -0.569 55.277 56.048 -0.336 0.000 1.193 934 H CB 1.404 31.043 29.762 -0.205 0.000 1.558 934 H HN 0.580 nan 8.280 nan 0.000 0.515 935 Y N 3.266 123.577 120.300 0.018 0.000 2.331 935 Y HA 0.291 4.841 4.550 0.000 0.000 0.338 935 Y C 0.373 176.289 175.900 0.025 0.000 0.976 935 Y CA -0.862 57.247 58.100 0.015 0.000 1.137 935 Y CB 0.923 39.386 38.460 0.005 0.000 1.172 935 Y HN 0.420 nan 8.280 nan 0.000 0.478 936 I N 0.067 120.740 120.570 0.172 0.000 3.170 936 I HA 0.700 4.870 4.170 0.000 0.000 0.312 936 I C -1.068 175.193 176.117 0.240 0.000 1.085 936 I CA -1.443 59.947 61.300 0.150 0.000 0.999 936 I CB 2.481 40.548 38.000 0.112 0.000 1.233 936 I HN 0.534 nan 8.210 nan 0.000 0.467 937 M N 2.174 121.903 119.600 0.215 0.000 2.664 937 M HA 0.577 5.057 4.480 0.000 0.000 0.314 937 M C -1.235 175.179 176.300 0.190 0.000 1.200 937 M CA -0.665 54.779 55.300 0.241 0.000 0.916 937 M CB 2.238 34.967 32.600 0.215 0.000 1.717 937 M HN 0.706 nan 8.290 nan 0.000 0.470 938 Y N -1.354 118.932 120.300 -0.022 0.000 2.725 938 Y HA 0.730 5.280 4.550 0.000 0.000 0.333 938 Y C -1.837 173.953 175.900 -0.184 0.000 1.242 938 Y CA -1.181 56.843 58.100 -0.126 0.000 1.059 938 Y CB 1.309 39.645 38.460 -0.208 0.000 1.306 938 Y HN 0.675 nan 8.280 nan 0.000 0.454 939 Q N -0.034 119.757 119.800 -0.016 0.000 2.528 939 Q HA 0.433 4.773 4.340 0.000 0.000 0.289 939 Q C -2.058 173.898 176.000 -0.073 0.000 1.091 939 Q CA -0.787 54.960 55.803 -0.094 0.000 0.797 939 Q CB 2.856 31.588 28.738 -0.009 0.000 1.466 939 Q HN 0.722 nan 8.270 nan 0.000 0.436 940 W N 1.578 123.008 121.300 0.217 0.000 2.338 940 W HA 0.328 4.988 4.660 0.000 0.000 0.307 940 W C 0.923 177.502 176.519 0.100 0.000 1.167 940 W CA -0.540 56.899 57.345 0.157 0.000 1.208 940 W CB 0.590 30.125 29.460 0.126 0.000 1.228 940 W HN 0.573 nan 8.180 nan 0.000 0.499 941 L N 2.401 123.811 121.223 0.311 0.000 2.021 941 L HA -0.300 4.040 4.340 0.000 0.000 0.215 941 L C 2.175 179.143 176.870 0.163 0.000 1.074 941 L CA 1.752 56.703 54.840 0.185 0.000 0.760 941 L CB -0.491 41.655 42.059 0.145 0.000 0.889 941 L HN 0.570 nan 8.230 nan 0.000 0.433 942 D N 0.027 120.532 120.400 0.176 0.000 2.178 942 D HA -0.171 4.469 4.640 0.000 0.000 0.201 942 D C 2.025 178.401 176.300 0.126 0.000 0.980 942 D CA 1.293 55.364 54.000 0.119 0.000 0.842 942 D CB -0.168 40.681 40.800 0.081 0.000 0.948 942 D HN 0.338 nan 8.370 nan 0.000 0.472 943 A N 1.264 124.199 122.820 0.192 0.000 1.873 943 A HA -0.067 4.253 4.320 0.000 0.000 0.215 943 A C 2.644 180.304 177.584 0.127 0.000 1.186 943 A CA 1.393 53.536 52.037 0.177 0.000 0.616 943 A CB -0.869 18.297 19.000 0.277 0.000 0.823 943 A HN 0.165 nan 8.150 nan 0.000 0.442 944 V N 0.015 120.006 119.914 0.129 0.000 2.332 944 V HA -0.290 3.830 4.120 0.000 0.000 0.248 944 V C 2.730 178.865 176.094 0.068 0.000 1.055 944 V CA 2.087 64.439 62.300 0.086 0.000 1.038 944 V CB -0.795 31.077 31.823 0.081 0.000 0.651 944 V HN 0.550 nan 8.190 nan 0.000 0.450 945 Q N -0.761 119.083 119.800 0.073 0.000 2.133 945 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 945 Q C 2.141 178.170 176.000 0.047 0.000 0.991 945 Q CA 1.887 57.723 55.803 0.056 0.000 0.867 945 Q CB -0.301 28.471 28.738 0.056 0.000 0.911 945 Q HN 0.483 nan 8.270 nan 0.000 0.417 946 L N -0.318 120.937 121.223 0.053 0.000 2.130 946 L HA -0.041 4.299 4.340 0.000 0.000 0.200 946 L C 2.011 178.904 176.870 0.039 0.000 1.075 946 L CA 1.672 56.539 54.840 0.044 0.000 0.768 946 L CB -0.161 41.926 42.059 0.047 0.000 0.933 946 L HN -0.003 nan 8.230 nan 0.000 0.451 947 K N -1.646 118.780 120.400 0.045 0.000 2.380 947 K HA 0.306 4.626 4.320 0.000 0.000 0.198 947 K C 1.126 177.745 176.600 0.031 0.000 1.070 947 K CA 0.494 56.802 56.287 0.035 0.000 1.040 947 K CB 0.882 33.404 32.500 0.036 0.000 0.903 947 K HN 0.295 nan 8.250 nan 0.000 0.549 948 G N 2.406 111.228 108.800 0.037 0.000 2.629 948 G HA2 -0.483 3.477 3.960 0.000 0.000 0.313 948 G HA3 -0.483 3.477 3.960 0.000 0.000 0.313 948 G C 0.732 175.646 174.900 0.024 0.000 1.217 948 G CA 0.894 46.013 45.100 0.032 0.000 0.994 948 G HN 0.373 nan 8.290 nan 0.000 0.549 949 N N 0.951 119.660 118.700 0.016 0.000 2.258 949 N HA -0.060 4.680 4.740 0.000 0.000 0.187 949 N C 1.411 176.922 175.510 0.001 0.000 1.012 949 N CA 2.105 55.159 53.050 0.007 0.000 0.870 949 N CB -0.145 38.345 38.487 0.005 0.000 0.977 949 N HN 0.446 nan 8.380 nan 0.000 0.434 950 D N -0.371 120.032 120.400 0.005 0.000 2.328 950 D HA 0.167 4.807 4.640 0.000 0.000 0.221 950 D C -0.031 176.269 176.300 -0.000 0.000 1.072 950 D CA 0.054 54.053 54.000 -0.001 0.000 0.850 950 D CB -0.109 40.693 40.800 0.003 0.000 0.922 950 D HN 0.339 nan 8.370 nan 0.000 0.516 951 A N 0.808 123.634 122.820 0.011 0.000 2.425 951 A HA 0.171 4.491 4.320 0.000 0.000 0.242 951 A C 0.730 178.300 177.584 -0.024 0.000 1.077 951 A CA -0.309 51.743 52.037 0.027 0.000 0.781 951 A CB 0.349 19.387 19.000 0.064 0.000 1.020 951 A HN 0.119 nan 8.150 nan 0.000 0.494 952 R N 0.813 121.294 120.500 -0.030 0.000 2.537 952 R HA 0.311 4.652 4.340 0.000 0.000 0.280 952 R C -0.761 175.346 176.300 -0.322 0.000 1.058 952 R CA 0.137 56.129 56.100 -0.179 0.000 1.057 952 R CB -0.000 30.182 30.300 -0.196 0.000 0.973 952 R HN 0.611 nan 8.270 nan 0.000 0.438 953 I N 3.935 124.244 120.570 -0.435 0.000 2.385 953 I HA 0.235 4.405 4.170 0.000 0.000 0.294 953 I C -0.217 175.360 176.117 -0.899 0.000 0.988 953 I CA -0.604 60.390 61.300 -0.510 0.000 1.265 953 I CB 1.416 39.228 38.000 -0.312 0.000 1.388 953 I HN 0.677 nan 8.210 nan 0.000 0.480 954 H N 4.575 123.142 119.070 -0.838 0.000 2.670 954 H HA 0.601 5.157 4.556 0.000 0.000 0.361 954 H C -0.975 173.878 175.328 -0.791 0.000 1.169 954 H CA -0.422 55.059 56.048 -0.946 0.000 1.198 954 H CB 1.498 30.645 29.762 -1.025 0.000 1.700 954 H HN 0.248 nan 8.280 nan 0.000 0.542 955 F N -0.066 119.821 119.950 -0.105 0.000 2.497 955 F HA 0.750 5.277 4.527 0.000 0.000 0.331 955 F C 1.000 176.924 175.800 0.206 0.000 1.060 955 F CA -0.347 57.678 58.000 0.042 0.000 0.989 955 F CB 1.470 40.516 39.000 0.076 0.000 1.245 955 F HN 0.790 nan 8.300 nan 0.000 0.486 956 G N -0.509 108.575 108.800 0.473 0.000 2.350 956 G HA2 0.452 4.413 3.960 0.000 0.000 0.282 956 G HA3 0.452 4.413 3.960 0.000 0.000 0.282 956 G C -1.998 173.021 174.900 0.198 0.000 1.314 956 G CA -0.256 45.058 45.100 0.356 0.000 0.915 956 G HN 1.188 nan 8.290 nan 0.000 0.499 957 V N -1.996 117.940 119.914 0.037 0.000 3.001 957 V HA 0.874 4.994 4.120 0.000 0.000 0.314 957 V C -0.275 175.739 176.094 -0.135 0.000 1.099 957 V CA -1.393 60.824 62.300 -0.140 0.000 0.989 957 V CB 1.876 33.487 31.823 -0.354 0.000 1.040 957 V HN 0.914 nan 8.190 nan 0.000 0.434 958 I N 2.935 123.397 120.570 -0.180 0.000 2.342 958 I HA 0.452 4.623 4.170 0.000 0.000 0.291 958 I C 1.518 177.520 176.117 -0.191 0.000 1.010 958 I CA 0.278 61.474 61.300 -0.173 0.000 1.308 958 I CB 0.853 38.753 38.000 -0.167 0.000 1.400 958 I HN 0.967 nan 8.210 nan 0.000 0.488 959 A N 5.236 127.978 122.820 -0.129 0.000 1.940 959 A HA -0.234 4.086 4.320 0.000 0.000 0.219 959 A C 2.028 179.454 177.584 -0.263 0.000 1.176 959 A CA 1.563 53.525 52.037 -0.126 0.000 0.631 959 A CB -0.363 18.672 19.000 0.058 0.000 0.814 959 A HN 0.734 nan 8.150 nan 0.000 0.446 960 Q N 0.148 119.799 119.800 -0.249 0.000 2.084 960 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 960 Q C 2.118 177.936 176.000 -0.303 0.000 0.978 960 Q CA 2.460 58.069 55.803 -0.323 0.000 0.844 960 Q CB -0.430 28.179 28.738 -0.215 0.000 0.898 960 Q HN 0.850 nan 8.270 nan 0.000 0.426 961 Q N -0.911 118.734 119.800 -0.258 0.000 2.378 961 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 961 Q C 1.566 177.352 176.000 -0.356 0.000 0.954 961 Q CA 1.186 56.840 55.803 -0.249 0.000 0.901 961 Q CB -0.240 28.392 28.738 -0.178 0.000 0.981 961 Q HN 0.508 nan 8.270 nan 0.000 0.483 962 I N 0.014 120.318 120.570 -0.442 0.000 2.617 962 I HA -0.086 4.084 4.170 0.000 0.000 0.256 962 I C 2.628 178.340 176.117 -0.675 0.000 1.167 962 I CA 0.742 61.658 61.300 -0.639 0.000 1.469 962 I CB -0.250 37.353 38.000 -0.662 0.000 1.098 962 I HN 0.318 nan 8.210 nan 0.000 0.436 963 R N 1.203 121.410 120.500 -0.488 0.000 2.062 963 R HA -0.166 4.174 4.340 0.000 0.000 0.229 963 R C 1.792 177.970 176.300 -0.204 0.000 1.128 963 R CA 1.706 57.578 56.100 -0.379 0.000 0.960 963 R CB -0.071 29.881 30.300 -0.580 0.000 0.855 963 R HN 0.238 nan 8.270 nan 0.000 0.432 964 D N 0.185 120.455 120.400 -0.216 0.000 2.116 964 D HA -0.159 4.481 4.640 0.000 0.000 0.193 964 D C 1.967 178.241 176.300 -0.043 0.000 0.998 964 D CA 1.377 55.305 54.000 -0.121 0.000 0.836 964 D CB -0.289 40.434 40.800 -0.128 0.000 0.951 964 D HN 0.100 nan 8.370 nan 0.000 0.449 965 V N 0.953 120.814 119.914 -0.088 0.000 2.295 965 V HA -0.228 3.892 4.120 0.000 0.000 0.246 965 V C 2.276 178.529 176.094 0.265 0.000 1.049 965 V CA 1.213 63.530 62.300 0.027 0.000 1.024 965 V CB -0.526 31.183 31.823 -0.189 0.000 0.648 965 V HN 0.057 nan 8.190 nan 0.000 0.447 966 F N -0.461 119.470 119.950 -0.032 0.000 2.216 966 F HA -0.066 4.461 4.527 0.000 0.000 0.300 966 F C 2.196 178.041 175.800 0.075 0.000 1.085 966 F CA 0.775 58.803 58.000 0.048 0.000 1.326 966 F CB -0.734 38.319 39.000 0.088 0.000 1.027 966 F HN 0.123 nan 8.300 nan 0.000 0.497 967 I N -0.940 119.758 120.570 0.214 0.000 2.500 967 I HA -0.190 3.980 4.170 0.000 0.000 0.252 967 I C 2.473 178.645 176.117 0.091 0.000 1.142 967 I CA 0.897 62.265 61.300 0.113 0.000 1.451 967 I CB -0.458 37.563 38.000 0.034 0.000 1.093 967 I HN 0.019 nan 8.210 nan 0.000 0.430 968 A N 0.339 123.220 122.820 0.102 0.000 1.854 968 A HA -0.219 4.101 4.320 0.000 0.000 0.214 968 A C 1.864 179.441 177.584 -0.012 0.000 1.192 968 A CA 1.493 53.544 52.037 0.023 0.000 0.611 968 A CB -0.938 18.054 19.000 -0.012 0.000 0.832 968 A HN 0.429 nan 8.150 nan 0.000 0.442 969 H N -0.864 118.228 119.070 0.037 0.000 2.556 969 H HA 0.322 4.878 4.556 0.000 0.000 0.268 969 H C 1.520 176.874 175.328 0.043 0.000 0.996 969 H CA 0.532 56.601 56.048 0.035 0.000 1.157 969 H CB -0.153 29.626 29.762 0.030 0.000 1.355 969 H HN 0.668 nan 8.280 nan 0.000 0.597 970 G N 0.329 109.213 108.800 0.140 0.000 2.143 970 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 970 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 970 G C 0.806 175.766 174.900 0.101 0.000 0.991 970 G CA 0.588 45.745 45.100 0.096 0.000 0.689 970 G HN 0.377 nan 8.290 nan 0.000 0.522 971 L N -0.863 120.434 121.223 0.123 0.000 2.418 971 L HA 0.514 4.854 4.340 0.000 0.000 0.218 971 L C 1.415 178.341 176.870 0.093 0.000 1.125 971 L CA 1.286 56.193 54.840 0.112 0.000 0.835 971 L CB 0.049 42.182 42.059 0.124 0.000 0.953 971 L HN 0.551 nan 8.230 nan 0.000 0.454 972 M N -0.769 118.904 119.600 0.121 0.000 2.518 972 M HA 0.402 4.882 4.480 0.000 0.000 0.300 972 M C -1.611 174.745 176.300 0.094 0.000 1.175 972 M CA -0.780 54.597 55.300 0.129 0.000 0.890 972 M CB 2.477 35.213 32.600 0.226 0.000 1.710 972 M HN -0.089 nan 8.290 nan 0.000 0.453 973 D N 1.840 122.283 120.400 0.072 0.000 2.387 973 D HA 0.412 5.052 4.640 0.000 0.000 0.255 973 D C -1.050 175.277 176.300 0.044 0.000 1.081 973 D CA 0.070 54.099 54.000 0.049 0.000 0.994 973 D CB 1.380 42.200 40.800 0.034 0.000 1.127 973 D HN 0.625 nan 8.370 nan 0.000 0.513 978 N N 1.642 120.368 118.700 0.043 0.000 2.292 978 N HA 0.232 4.972 4.740 0.000 0.000 0.242 978 N C -0.128 175.487 175.510 0.175 0.000 1.243 978 N CA -0.272 52.841 53.050 0.106 0.000 0.851 978 N CB 0.233 38.755 38.487 0.059 0.000 1.093 978 N HN 0.532 nan 8.380 nan 0.000 0.450 979 C N 1.837 121.269 119.300 0.219 0.000 2.376 979 C HA 0.438 4.898 4.460 0.000 0.000 0.335 979 C C 1.675 176.721 174.990 0.094 0.000 1.229 979 C CA -0.780 58.384 59.018 0.244 0.000 1.867 979 C CB 0.462 28.450 27.740 0.413 0.000 2.319 979 C HN 0.906 nan 8.230 nan 0.000 0.515 980 R N 1.828 122.296 120.500 -0.053 0.000 2.115 980 R HA -0.025 4.315 4.340 0.000 0.000 0.230 980 R C -0.488 175.611 176.300 -0.335 0.000 1.111 980 R CA 1.271 57.190 56.100 -0.302 0.000 0.976 980 R CB -0.105 29.833 30.300 -0.604 0.000 0.870 980 R HN 0.680 nan 8.270 nan 0.000 0.445 981 Y N -0.522 119.841 120.300 0.105 0.000 2.320 981 Y HA 0.298 4.848 4.550 0.000 0.000 0.334 981 Y C 1.032 177.048 175.900 0.194 0.000 1.055 981 Y CA -0.757 57.418 58.100 0.126 0.000 1.143 981 Y CB 1.354 39.940 38.460 0.210 0.000 1.193 981 Y HN -0.066 nan 8.280 nan 0.000 0.477 982 A N 2.308 125.289 122.820 0.268 0.000 2.121 982 A HA -0.092 4.228 4.320 0.000 0.000 0.218 982 A C 2.120 179.854 177.584 0.251 0.000 1.154 982 A CA 1.297 53.461 52.037 0.211 0.000 0.679 982 A CB -0.634 18.446 19.000 0.133 0.000 0.795 982 A HN 0.742 nan 8.150 nan 0.000 0.458 983 V N -1.002 119.100 119.914 0.314 0.000 2.568 983 V HA -0.053 4.067 4.120 0.000 0.000 0.253 983 V C 0.737 177.004 176.094 0.289 0.000 1.072 983 V CA 1.695 64.172 62.300 0.296 0.000 1.084 983 V CB -0.359 31.671 31.823 0.345 0.000 0.676 983 V HN 0.485 nan 8.190 nan 0.000 0.469 984 L N 0.436 121.875 121.223 0.360 0.000 2.319 984 L HA 0.532 4.872 4.340 0.000 0.000 0.281 984 L C -0.786 176.310 176.870 0.377 0.000 1.005 984 L CA -0.191 54.857 54.840 0.346 0.000 0.828 984 L CB 0.992 43.264 42.059 0.355 0.000 1.227 984 L HN 0.100 nan 8.230 nan 0.000 0.415 985 C N 4.773 124.267 119.300 0.324 0.000 2.319 985 C HA 0.439 4.900 4.460 0.000 0.000 0.323 985 C C -0.530 174.545 174.990 0.141 0.000 1.277 985 C CA -0.947 58.203 59.018 0.221 0.000 1.517 985 C CB 0.161 27.979 27.740 0.129 0.000 2.206 985 C HN 0.728 nan 8.230 nan 0.000 0.486 986 Y N 2.710 122.902 120.300 -0.180 0.000 2.342 986 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 986 Y C -0.298 175.380 175.900 -0.371 0.000 1.067 986 Y CA 0.166 57.871 58.100 -0.660 0.000 1.128 986 Y CB 0.668 38.345 38.460 -1.305 0.000 1.200 986 Y HN 0.633 nan 8.280 nan 0.000 0.464 987 D N 5.021 124.710 120.400 -1.184 0.000 2.936 987 D HA 0.164 4.804 4.640 0.000 0.000 0.238 987 D C -1.560 174.181 176.300 -0.932 0.000 1.248 987 D CA -0.689 52.837 54.000 -0.790 0.000 0.903 987 D CB 2.093 42.712 40.800 -0.302 0.000 1.544 987 D HN 0.418 nan 8.370 nan 0.000 0.543 988 K N 2.211 122.217 120.400 -0.658 0.000 2.156 988 K HA 0.410 4.730 4.320 0.000 0.000 0.271 988 K C -1.358 175.108 176.600 -0.223 0.000 0.995 988 K CA -0.425 55.587 56.287 -0.458 0.000 0.890 988 K CB 0.487 32.863 32.500 -0.207 0.000 1.073 988 K HN 0.432 nan 8.250 nan 0.000 0.454 989 Y N 1.178 121.399 120.300 -0.132 0.000 2.477 989 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 989 Y C -2.693 173.206 175.900 -0.001 0.000 0.981 989 Y CA -3.154 54.907 58.100 -0.064 0.000 1.033 989 Y CB 1.226 39.644 38.460 -0.070 0.000 1.245 989 Y HN 0.475 nan 8.280 nan 0.000 0.455 990 P HA 0.188 nan 4.420 nan 0.000 0.273 990 P C -0.855 176.583 177.300 0.230 0.000 1.250 990 P CA -0.604 62.582 63.100 0.143 0.000 0.793 990 P CB 0.601 32.346 31.700 0.074 0.000 1.011 991 R N 1.269 121.831 120.500 0.103 0.000 2.582 991 R HA 0.562 4.902 4.340 0.000 0.000 0.271 991 R C -0.068 176.132 176.300 -0.168 0.000 1.078 991 R CA -0.586 55.517 56.100 0.006 0.000 1.127 991 R CB 0.212 30.511 30.300 -0.001 0.000 1.038 991 R HN 0.510 nan 8.270 nan 0.000 0.500 992 M N 1.487 120.802 119.600 -0.476 0.000 2.253 992 M HA 0.389 4.869 4.480 0.000 0.000 0.314 992 M C -1.228 174.913 176.300 -0.265 0.000 1.019 992 M CA -0.412 54.667 55.300 -0.369 0.000 0.932 992 M CB 2.471 34.812 32.600 -0.433 0.000 1.606 992 M HN 0.881 nan 8.290 nan 0.000 0.430 993 T N -0.378 114.087 114.554 -0.148 0.000 2.950 993 T HA 0.764 5.115 4.350 0.000 0.000 0.288 993 T C -1.111 173.551 174.700 -0.063 0.000 1.035 993 T CA -0.588 61.460 62.100 -0.088 0.000 1.028 993 T CB 1.945 70.784 68.868 -0.049 0.000 1.109 993 T HN 0.762 nan 8.240 nan 0.000 0.514 994 D N -0.557 119.835 120.400 -0.013 0.000 2.596 994 D HA 0.448 5.088 4.640 0.000 0.000 0.234 994 D C -1.277 175.078 176.300 0.091 0.000 1.181 994 D CA -0.316 53.705 54.000 0.035 0.000 0.856 994 D CB 2.528 43.357 40.800 0.047 0.000 1.498 994 D HN 0.750 nan 8.370 nan 0.000 0.446 995 T N 1.013 115.663 114.554 0.160 0.000 2.801 995 T HA 0.571 4.921 4.350 0.000 0.000 0.306 995 T C -0.929 173.947 174.700 0.293 0.000 1.020 995 T CA -0.477 61.734 62.100 0.186 0.000 0.948 995 T CB 0.037 68.991 68.868 0.143 0.000 0.962 995 T HN 0.231 nan 8.240 nan 0.000 0.465 996 V N 6.117 126.210 119.914 0.298 0.000 2.769 996 V HA 0.720 4.840 4.120 0.000 0.000 0.312 996 V C -0.531 175.651 176.094 0.147 0.000 1.061 996 V CA -1.395 61.097 62.300 0.319 0.000 0.931 996 V CB 1.562 33.492 31.823 0.178 0.000 1.010 996 V HN 0.858 nan 8.190 nan 0.000 0.433 997 F N 4.812 124.598 119.950 -0.273 0.000 2.593 997 F HA 0.274 4.802 4.527 0.000 0.000 0.393 997 F C 1.296 176.888 175.800 -0.347 0.000 1.037 997 F CA 1.505 59.009 58.000 -0.827 0.000 1.195 997 F CB 1.457 40.080 39.000 -0.629 0.000 1.034 997 F HN 0.722 nan 8.300 nan 0.000 0.552 998 S N 4.593 119.708 115.700 -0.975 0.000 2.517 998 S HA 0.151 4.621 4.470 0.000 0.000 0.228 998 S C -0.037 174.135 174.600 -0.714 0.000 1.060 998 S CA 0.703 58.565 58.200 -0.563 0.000 0.937 998 S CB -0.213 62.870 63.200 -0.195 0.000 0.840 998 S HN 0.910 nan 8.310 nan 0.000 0.546 999 H N -0.568 117.814 119.070 -1.146 0.000 2.849 999 H HA 0.368 4.925 4.556 0.000 0.000 0.271 999 H C -1.972 173.066 175.328 -0.484 0.000 1.461 999 H CA -0.948 54.672 56.048 -0.714 0.000 1.146 999 H CB -0.369 29.200 29.762 -0.322 0.000 1.834 999 H HN 0.264 nan 8.280 nan 0.000 0.555 1000 N N 1.006 119.659 118.700 -0.078 0.000 2.399 1000 N HA 0.179 4.919 4.740 0.000 0.000 0.295 1000 N C -0.287 175.270 175.510 0.078 0.000 1.048 1000 N CA -0.540 52.494 53.050 -0.027 0.000 0.886 1000 N CB 2.767 41.310 38.487 0.092 0.000 1.185 1000 N HN 0.631 nan 8.380 nan 0.000 0.487 1001 E N 1.287 121.485 120.200 -0.005 0.000 2.239 1001 E HA 0.446 4.796 4.350 0.000 0.000 0.261 1001 E C -0.246 176.374 176.600 0.035 0.000 1.016 1001 E CA -0.909 55.525 56.400 0.057 0.000 0.882 1001 E CB 1.509 31.218 29.700 0.016 0.000 1.190 1001 E HN 0.447 nan 8.360 nan 0.000 0.415 1002 I N 0.512 121.095 120.570 0.023 0.000 2.339 1002 I HA 0.363 4.533 4.170 0.000 0.000 0.290 1002 I C -0.945 175.146 176.117 -0.044 0.000 0.994 1002 I CA -0.883 60.417 61.300 0.001 0.000 1.191 1002 I CB 1.138 39.139 38.000 0.002 0.000 1.343 1002 I HN 0.338 nan 8.210 nan 0.000 0.458 1003 V N 6.662 126.527 119.914 -0.081 0.000 2.481 1003 V HA 0.371 4.491 4.120 0.000 0.000 0.286 1003 V C 0.429 176.253 176.094 -0.450 0.000 1.042 1003 V CA -0.657 61.515 62.300 -0.214 0.000 0.928 1003 V CB 1.322 33.040 31.823 -0.175 0.000 0.986 1003 V HN 0.722 nan 8.190 nan 0.000 0.462 1004 E N 3.738 123.699 120.200 -0.399 0.000 2.174 1004 E HA 0.385 4.735 4.350 0.000 0.000 0.282 1004 E C -1.025 175.304 176.600 -0.451 0.000 0.992 1004 E CA -0.551 55.633 56.400 -0.361 0.000 0.803 1004 E CB 0.871 30.480 29.700 -0.151 0.000 1.090 1004 E HN 0.679 nan 8.360 nan 0.000 0.396 1005 H N 1.506 120.579 119.070 0.005 0.000 2.505 1005 H HA 0.232 4.789 4.556 0.000 0.000 0.338 1005 H C -0.095 175.235 175.328 0.003 0.000 1.057 1005 H CA -0.636 55.414 56.048 0.004 0.000 1.202 1005 H CB 1.582 31.347 29.762 0.004 0.000 1.466 1005 H HN 0.437 nan 8.280 nan 0.000 0.499 1006 T N 0.989 115.602 114.554 0.099 0.000 2.779 1006 T HA 0.163 4.513 4.350 0.000 0.000 0.280 1006 T C 0.074 174.804 174.700 0.051 0.000 0.987 1006 T CA -0.986 61.148 62.100 0.058 0.000 0.966 1006 T CB 1.347 70.233 68.868 0.029 0.000 0.933 1006 T HN 0.361 nan 8.240 nan 0.000 0.442 1007 D N 2.222 122.646 120.400 0.040 0.000 2.341 1007 D HA -0.037 4.603 4.640 0.000 0.000 0.235 1007 D C 1.542 177.855 176.300 0.021 0.000 1.265 1007 D CA 0.162 54.178 54.000 0.027 0.000 0.888 1007 D CB 0.773 41.585 40.800 0.020 0.000 1.192 1007 D HN 0.914 nan 8.370 nan 0.000 0.462 1008 E N -0.003 120.206 120.200 0.015 0.000 2.515 1008 E HA -0.162 4.188 4.350 0.000 0.000 0.201 1008 E C 0.582 177.187 176.600 0.010 0.000 1.071 1008 E CA 1.146 57.552 56.400 0.011 0.000 0.880 1008 E CB 0.001 29.706 29.700 0.008 0.000 0.828 1008 E HN 0.443 nan 8.360 nan 0.000 0.540 1009 E N -0.280 119.927 120.200 0.011 0.000 2.465 1009 E HA 0.152 4.502 4.350 0.000 0.000 0.209 1009 E C 0.791 177.397 176.600 0.010 0.000 0.951 1009 E CA 0.236 56.642 56.400 0.009 0.000 0.997 1009 E CB 1.118 30.823 29.700 0.008 0.000 1.025 1009 E HN 0.409 nan 8.360 nan 0.000 0.500 1010 G N 2.204 111.012 108.800 0.013 0.000 2.131 1010 G HA2 -0.178 3.783 3.960 0.000 0.000 0.201 1010 G HA3 -0.178 3.783 3.960 0.000 0.000 0.201 1010 G C -0.398 174.511 174.900 0.015 0.000 1.000 1010 G CA -0.450 44.657 45.100 0.013 0.000 0.680 1010 G HN 0.059 nan 8.290 nan 0.000 0.514 1011 N N 1.024 119.735 118.700 0.019 0.000 2.521 1011 N HA 0.445 5.185 4.740 0.000 0.000 0.236 1011 N C 0.664 176.192 175.510 0.031 0.000 1.067 1011 N CA 0.310 53.372 53.050 0.021 0.000 0.939 1011 N CB 1.480 39.978 38.487 0.018 0.000 1.201 1011 N HN 0.867 nan 8.380 nan 0.000 0.511 1012 V N 0.655 120.587 119.914 0.029 0.000 2.715 1012 V HA 0.624 4.744 4.120 0.000 0.000 0.299 1012 V C 0.424 176.549 176.094 0.052 0.000 1.054 1012 V CA -0.376 61.946 62.300 0.037 0.000 1.077 1012 V CB 0.540 32.372 31.823 0.015 0.000 0.972 1012 V HN 0.616 nan 8.190 nan 0.000 0.484 1013 T N 1.338 115.948 114.554 0.094 0.000 2.906 1013 T HA 0.639 4.989 4.350 0.000 0.000 0.295 1013 T C -0.303 174.504 174.700 0.178 0.000 1.061 1013 T CA -0.585 61.589 62.100 0.124 0.000 1.000 1013 T CB 1.730 70.675 68.868 0.128 0.000 1.103 1013 T HN 0.825 nan 8.240 nan 0.000 0.486 1014 T N 1.907 116.542 114.554 0.136 0.000 2.812 1014 T HA 0.672 5.022 4.350 0.000 0.000 0.282 1014 T C -0.379 174.404 174.700 0.139 0.000 0.990 1014 T CA -0.408 61.742 62.100 0.084 0.000 0.960 1014 T CB 1.729 70.610 68.868 0.021 0.000 0.948 1014 T HN 0.861 nan 8.240 nan 0.000 0.438 1015 T N 2.070 116.732 114.554 0.181 0.000 2.940 1015 T HA 0.545 4.895 4.350 0.000 0.000 0.288 1015 T C -1.194 173.566 174.700 0.101 0.000 1.045 1015 T CA -0.707 61.505 62.100 0.186 0.000 1.018 1015 T CB 1.602 70.668 68.868 0.330 0.000 1.151 1015 T HN 0.609 nan 8.240 nan 0.000 0.529 1016 E N 1.372 121.621 120.200 0.083 0.000 2.158 1016 E HA 0.392 4.743 4.350 0.000 0.000 0.271 1016 E C -1.209 175.431 176.600 0.066 0.000 0.911 1016 E CA -0.561 55.877 56.400 0.062 0.000 0.767 1016 E CB 0.725 30.458 29.700 0.055 0.000 1.120 1016 E HN 0.458 nan 8.360 nan 0.000 0.405 1017 E N 4.413 124.646 120.200 0.055 0.000 2.263 1017 E HA 0.296 4.646 4.350 0.000 0.000 0.268 1017 E C -2.578 174.045 176.600 0.039 0.000 0.884 1017 E CA -2.291 54.143 56.400 0.056 0.000 0.766 1017 E CB 1.802 31.536 29.700 0.057 0.000 1.196 1017 E HN 0.376 nan 8.360 nan 0.000 0.416 1018 P HA -0.032 nan 4.420 nan 0.000 0.263 1018 P C -0.593 176.709 177.300 0.003 0.000 1.175 1018 P CA 0.134 63.318 63.100 0.140 0.000 0.761 1018 P CB 0.514 32.385 31.700 0.286 0.000 0.794 1019 V N 4.840 124.591 119.914 -0.272 0.000 2.483 1019 V HA 0.323 4.443 4.120 0.000 0.000 0.297 1019 V C -0.379 175.472 176.094 -0.407 0.000 1.027 1019 V CA -0.461 61.647 62.300 -0.320 0.000 0.855 1019 V CB 0.929 32.407 31.823 -0.575 0.000 0.995 1019 V HN 0.432 nan 8.190 nan 0.000 0.424 1020 Y N 1.930 122.140 120.300 -0.149 0.000 2.480 1020 Y HA 0.726 5.276 4.550 0.000 0.000 0.323 1020 Y C 0.757 176.609 175.900 -0.080 0.000 1.267 1020 Y CA -0.176 57.870 58.100 -0.090 0.000 1.336 1020 Y CB 2.020 40.474 38.460 -0.009 0.000 1.361 1020 Y HN 0.562 nan 8.280 nan 0.000 0.518 1021 T N 0.653 115.285 114.554 0.131 0.000 3.291 1021 T HA 0.133 4.483 4.350 0.000 0.000 0.344 1021 T C -1.360 173.390 174.700 0.082 0.000 1.293 1021 T CA -0.810 61.330 62.100 0.066 0.000 1.108 1021 T CB 0.878 69.755 68.868 0.016 0.000 1.231 1021 T HN 0.692 nan 8.240 nan 0.000 0.474 1022 E N 2.286 122.523 120.200 0.061 0.000 2.418 1022 E HA 0.493 4.843 4.350 0.000 0.000 0.261 1022 E C -1.035 175.587 176.600 0.036 0.000 1.070 1022 E CA -0.195 56.235 56.400 0.051 0.000 0.931 1022 E CB 0.815 30.535 29.700 0.033 0.000 0.954 1022 E HN 0.454 nan 8.360 nan 0.000 0.439 1023 V N 3.566 123.498 119.914 0.029 0.000 2.891 1023 V HA 0.099 4.219 4.120 0.000 0.000 0.304 1023 V C -0.809 175.285 176.094 -0.001 0.000 1.171 1023 V CA -0.893 61.418 62.300 0.018 0.000 0.943 1023 V CB 2.279 34.120 31.823 0.030 0.000 1.037 1023 V HN 0.477 nan 8.190 nan 0.000 0.427 1024 V N 5.780 125.690 119.914 -0.007 0.000 2.455 1024 V HA 0.238 4.358 4.120 0.000 0.000 0.273 1024 V C 0.974 177.054 176.094 -0.024 0.000 1.045 1024 V CA -0.044 62.241 62.300 -0.025 0.000 0.976 1024 V CB 0.881 32.699 31.823 -0.010 0.000 0.993 1024 V HN 0.686 nan 8.190 nan 0.000 0.475 1025 I N 3.718 124.248 120.570 -0.066 0.000 2.385 1025 I HA 0.129 4.299 4.170 0.000 0.000 0.244 1025 I C 0.817 176.945 176.117 0.019 0.000 1.089 1025 I CA 1.270 62.546 61.300 -0.041 0.000 1.410 1025 I CB -0.789 37.166 38.000 -0.076 0.000 1.117 1025 I HN 0.995 nan 8.210 nan 0.000 0.429 1026 H N -1.305 117.759 119.070 -0.010 0.000 3.046 1026 H HA 0.573 5.129 4.556 0.000 0.000 0.361 1026 H C -0.682 174.668 175.328 0.036 0.000 1.235 1026 H CA -0.913 55.137 56.048 0.003 0.000 1.146 1026 H CB 0.967 30.710 29.762 -0.031 0.000 1.859 1026 H HN -0.155 nan 8.280 nan 0.000 0.548 1027 E N 0.988 121.347 120.200 0.265 0.000 2.312 1027 E HA 0.100 4.450 4.350 0.000 0.000 0.259 1027 E C 0.036 176.840 176.600 0.340 0.000 1.122 1027 E CA -0.570 55.949 56.400 0.198 0.000 0.922 1027 E CB 0.906 30.679 29.700 0.121 0.000 1.109 1027 E HN 0.856 nan 8.360 nan 0.000 0.442 1028 E N -0.254 120.057 120.200 0.186 0.000 2.461 1028 E HA 0.289 4.639 4.350 0.000 0.000 0.263 1028 E C 0.135 176.731 176.600 -0.007 0.000 1.143 1028 E CA -0.133 56.344 56.400 0.128 0.000 0.994 1028 E CB 0.426 30.137 29.700 0.019 0.000 0.973 1028 E HN 0.513 nan 8.360 nan 0.000 0.457 1029 G N 0.615 109.138 108.800 -0.461 0.000 2.342 1029 G HA2 0.360 4.320 3.960 0.000 0.000 0.297 1029 G HA3 0.360 4.320 3.960 0.000 0.000 0.297 1029 G C -1.761 172.409 174.900 -1.216 0.000 1.313 1029 G CA -0.393 44.274 45.100 -0.722 0.000 0.830 1029 G HN 0.793 nan 8.290 nan 0.000 0.506 1030 E N -0.958 118.797 120.200 -0.741 0.000 2.408 1030 E HA 0.712 5.062 4.350 0.000 0.000 0.275 1030 E C -1.428 174.970 176.600 -0.336 0.000 0.935 1030 E CA -0.968 55.062 56.400 -0.616 0.000 0.775 1030 E CB 3.084 32.587 29.700 -0.328 0.000 1.277 1030 E HN 0.600 nan 8.360 nan 0.000 0.455 1031 E N 2.179 122.134 120.200 -0.408 0.000 2.372 1031 E HA 0.212 4.562 4.350 0.000 0.000 0.279 1031 E C -2.035 174.408 176.600 -0.262 0.000 0.946 1031 E CA -0.733 55.572 56.400 -0.158 0.000 0.769 1031 E CB 1.138 30.849 29.700 0.018 0.000 1.230 1031 E HN 0.635 nan 8.360 nan 0.000 0.442 1032 W N 1.811 123.146 121.300 0.057 0.000 2.478 1032 W HA 0.703 5.363 4.660 0.000 0.000 0.318 1032 W C 0.523 177.070 176.519 0.046 0.000 1.062 1032 W CA -0.289 57.109 57.345 0.088 0.000 1.210 1032 W CB 2.199 31.720 29.460 0.101 0.000 1.325 1032 W HN 0.678 nan 8.180 nan 0.000 0.496 1033 G N 0.778 109.745 108.800 0.278 0.000 2.818 1033 G HA2 0.752 4.712 3.960 0.000 0.000 0.286 1033 G HA3 0.752 4.712 3.960 0.000 0.000 0.286 1033 G C -1.327 173.679 174.900 0.176 0.000 1.364 1033 G CA -0.844 44.361 45.100 0.177 0.000 0.938 1033 G HN 0.747 nan 8.290 nan 0.000 0.490 1034 V N -2.804 117.182 119.914 0.120 0.000 3.130 1034 V HA 0.795 4.915 4.120 0.000 0.000 0.310 1034 V C -0.833 175.316 176.094 0.091 0.000 1.158 1034 V CA -1.498 60.866 62.300 0.106 0.000 1.029 1034 V CB 2.065 33.920 31.823 0.053 0.000 1.057 1034 V HN 0.716 nan 8.190 nan 0.000 0.436 1035 R N 2.697 123.254 120.500 0.095 0.000 2.233 1035 R HA 0.406 4.746 4.340 0.000 0.000 0.334 1035 R C -2.091 174.207 176.300 -0.005 0.000 1.037 1035 R CA -1.596 54.549 56.100 0.075 0.000 0.920 1035 R CB 1.515 31.885 30.300 0.117 0.000 1.137 1035 R HN 0.580 nan 8.270 nan 0.000 0.492 1036 P HA -0.220 nan 4.420 nan 0.000 0.216 1036 P C 0.390 177.367 177.300 -0.539 0.000 1.154 1036 P CA 1.306 64.216 63.100 -0.317 0.000 0.865 1036 P CB 0.340 31.999 31.700 -0.068 0.000 0.789 1037 D N -1.029 119.298 120.400 -0.122 0.000 2.117 1037 D HA -0.103 4.537 4.640 0.000 0.000 0.197 1037 D C 2.277 178.557 176.300 -0.033 0.000 0.987 1037 D CA 1.732 55.704 54.000 -0.048 0.000 0.829 1037 D CB -1.225 39.632 40.800 0.094 0.000 0.961 1037 D HN 0.152 nan 8.370 nan 0.000 0.460 1038 G N 0.716 109.604 108.800 0.148 0.000 2.442 1038 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 1038 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 1038 G C 1.790 176.783 174.900 0.155 0.000 1.141 1038 G CA 0.303 45.574 45.100 0.284 0.000 0.763 1038 G HN 0.275 nan 8.290 nan 0.000 0.554 1039 I N -0.120 120.452 120.570 0.004 0.000 2.226 1039 I HA -0.127 4.043 4.170 0.000 0.000 0.245 1039 I C 2.104 178.319 176.117 0.163 0.000 1.100 1039 I CA 0.857 62.224 61.300 0.112 0.000 1.374 1039 I CB -0.162 37.764 38.000 -0.124 0.000 1.057 1039 I HN 0.074 nan 8.210 nan 0.000 0.413 1040 F N -0.518 119.512 119.950 0.133 0.000 2.615 1040 F HA -0.009 4.518 4.527 0.000 0.000 0.297 1040 F C 1.927 177.674 175.800 -0.088 0.000 1.124 1040 F CA 0.449 58.455 58.000 0.010 0.000 1.451 1040 F CB -0.955 37.975 39.000 -0.117 0.000 1.103 1040 F HN -0.048 nan 8.300 nan 0.000 0.569 1041 F N 0.403 120.460 119.950 0.179 0.000 2.149 1041 F HA 0.020 4.547 4.527 0.000 0.000 0.294 1041 F C 2.511 178.215 175.800 -0.160 0.000 1.095 1041 F CA 0.921 58.967 58.000 0.077 0.000 1.276 1041 F CB -1.252 37.831 39.000 0.138 0.000 1.023 1041 F HN -0.056 nan 8.300 nan 0.000 0.480 1042 A N -0.465 122.291 122.820 -0.107 0.000 1.969 1042 A HA -0.196 4.124 4.320 0.000 0.000 0.218 1042 A C 2.059 179.335 177.584 -0.513 0.000 1.169 1042 A CA 1.805 53.411 52.037 -0.719 0.000 0.635 1042 A CB -0.689 17.637 19.000 -1.124 0.000 0.810 1042 A HN 0.322 nan 8.150 nan 0.000 0.445 1043 E N 0.340 120.550 120.200 0.017 0.000 2.106 1043 E HA -0.016 4.334 4.350 0.000 0.000 0.192 1043 E C 1.979 178.716 176.600 0.228 0.000 0.984 1043 E CA 1.419 58.057 56.400 0.397 0.000 0.806 1043 E CB -0.418 29.627 29.700 0.574 0.000 0.750 1043 E HN 0.461 nan 8.360 nan 0.000 0.458 1044 A N 0.976 123.855 122.820 0.098 0.000 1.858 1044 A HA -0.030 4.291 4.320 0.000 0.000 0.216 1044 A C 2.494 180.064 177.584 -0.023 0.000 1.190 1044 A CA 2.167 54.234 52.037 0.050 0.000 0.617 1044 A CB -1.265 17.778 19.000 0.072 0.000 0.827 1044 A HN 0.383 nan 8.150 nan 0.000 0.443 1045 A N -1.210 121.498 122.820 -0.186 0.000 1.892 1045 A HA -0.207 4.113 4.320 0.000 0.000 0.218 1045 A C 2.198 179.708 177.584 -0.124 0.000 1.188 1045 A CA 1.988 53.853 52.037 -0.286 0.000 0.631 1045 A CB -1.030 17.394 19.000 -0.961 0.000 0.822 1045 A HN 0.878 nan 8.150 nan 0.000 0.447 1046 Y N 0.303 120.488 120.300 -0.193 0.000 2.114 1046 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 1046 Y C 2.289 178.204 175.900 0.024 0.000 1.143 1046 Y CA 2.308 60.400 58.100 -0.014 0.000 1.135 1046 Y CB -0.400 38.147 38.460 0.144 0.000 0.980 1046 Y HN 0.403 nan 8.280 nan 0.000 0.499 1047 Q N 0.020 119.840 119.800 0.034 0.000 2.515 1047 Q HA -0.052 4.288 4.340 0.000 0.000 0.212 1047 Q C 1.866 177.809 176.000 -0.094 0.000 0.970 1047 Q CA 0.362 56.118 55.803 -0.078 0.000 0.941 1047 Q CB 0.106 28.893 28.738 0.081 0.000 0.998 1047 Q HN 0.547 nan 8.270 nan 0.000 0.518 1048 R N -0.361 120.089 120.500 -0.083 0.000 2.087 1048 R HA 0.098 4.438 4.340 0.000 0.000 0.213 1048 R C 1.990 178.243 176.300 -0.079 0.000 1.137 1048 R CA 0.097 56.160 56.100 -0.061 0.000 1.022 1048 R CB -0.019 30.264 30.300 -0.028 0.000 0.920 1048 R HN 0.028 nan 8.270 nan 0.000 0.451 1049 R N 1.414 121.860 120.500 -0.090 0.000 2.293 1049 R HA -0.075 4.265 4.340 0.000 0.000 0.219 1049 R C 1.611 177.835 176.300 -0.128 0.000 1.091 1049 R CA 1.149 57.203 56.100 -0.077 0.000 1.004 1049 R CB 0.154 30.431 30.300 -0.038 0.000 0.865 1049 R HN 0.068 nan 8.270 nan 0.000 0.469 1050 K N -0.370 119.900 120.400 -0.216 0.000 2.211 1050 K HA -0.031 4.290 4.320 0.000 0.000 0.201 1050 K C 1.640 178.167 176.600 -0.122 0.000 1.052 1050 K CA 0.429 56.583 56.287 -0.220 0.000 0.973 1050 K CB 0.206 32.486 32.500 -0.367 0.000 0.766 1050 K HN 0.070 nan 8.250 nan 0.000 0.466 1051 L N 1.224 122.388 121.223 -0.099 0.000 2.209 1051 L HA -0.045 4.295 4.340 0.000 0.000 0.207 1051 L C 1.850 178.694 176.870 -0.043 0.000 1.094 1051 L CA 1.544 56.347 54.840 -0.061 0.000 0.790 1051 L CB -0.368 41.661 42.059 -0.049 0.000 0.932 1051 L HN 0.025 nan 8.230 nan 0.000 0.447 1052 E N -0.439 119.737 120.200 -0.041 0.000 2.058 1052 E HA -0.180 4.170 4.350 0.000 0.000 0.194 1052 E C 2.373 178.959 176.600 -0.024 0.000 0.997 1052 E CA 1.253 57.637 56.400 -0.026 0.000 0.801 1052 E CB -0.025 29.663 29.700 -0.019 0.000 0.746 1052 E HN 0.293 nan 8.360 nan 0.000 0.450 1053 R N 0.025 120.506 120.500 -0.032 0.000 2.070 1053 R HA -0.073 4.267 4.340 0.000 0.000 0.232 1053 R C 2.476 178.762 176.300 -0.023 0.000 1.138 1053 R CA 1.561 57.645 56.100 -0.025 0.000 0.936 1053 R CB -0.561 29.720 30.300 -0.032 0.000 0.839 1053 R HN 0.208 nan 8.270 nan 0.000 0.429 1054 I N 1.021 121.573 120.570 -0.031 0.000 2.315 1054 I HA -0.279 3.891 4.170 0.000 0.000 0.251 1054 I C 1.816 177.922 176.117 -0.019 0.000 1.125 1054 I CA 1.491 62.776 61.300 -0.025 0.000 1.392 1054 I CB -0.273 37.708 38.000 -0.031 0.000 1.065 1054 I HN 0.304 nan 8.210 nan 0.000 0.424 1055 E N 0.456 120.644 120.200 -0.019 0.000 2.318 1055 E HA -0.008 4.342 4.350 0.000 0.000 0.193 1055 E C 2.291 178.885 176.600 -0.010 0.000 0.998 1055 E CA 0.750 57.141 56.400 -0.014 0.000 0.859 1055 E CB 0.045 29.737 29.700 -0.014 0.000 0.812 1055 E HN 0.475 nan 8.360 nan 0.000 0.492 1056 A N 1.557 124.371 122.820 -0.010 0.000 1.897 1056 A HA -0.114 4.206 4.320 0.000 0.000 0.215 1056 A C 2.099 179.680 177.584 -0.005 0.000 1.181 1056 A CA 0.905 52.938 52.037 -0.006 0.000 0.620 1056 A CB -0.230 18.767 19.000 -0.005 0.000 0.821 1056 A HN 0.007 nan 8.150 nan 0.000 0.443 1057 R N -0.687 119.809 120.500 -0.006 0.000 2.092 1057 R HA -0.058 4.282 4.340 0.000 0.000 0.231 1057 R C 2.036 178.334 176.300 -0.004 0.000 1.119 1057 R CA 1.021 57.119 56.100 -0.004 0.000 0.970 1057 R CB -0.320 29.977 30.300 -0.004 0.000 0.864 1057 R HN 0.450 nan 8.270 nan 0.000 0.440 1058 L N 0.882 122.101 121.223 -0.006 0.000 1.989 1058 L HA -0.171 4.170 4.340 0.000 0.000 0.211 1058 L C 1.921 178.788 176.870 -0.005 0.000 1.071 1058 L CA 1.980 56.816 54.840 -0.006 0.000 0.749 1058 L CB -1.169 40.885 42.059 -0.008 0.000 0.890 1058 L HN 0.139 nan 8.230 nan 0.000 0.431 1059 S N 0.035 115.732 115.700 -0.004 0.000 2.400 1059 S HA -0.155 4.315 4.470 0.000 0.000 0.232 1059 S C 2.041 176.640 174.600 -0.002 0.000 1.025 1059 S CA 1.064 59.262 58.200 -0.003 0.000 0.993 1059 S CB -0.340 62.858 63.200 -0.003 0.000 0.808 1059 S HN 0.649 nan 8.310 nan 0.000 0.478 1060 A N 2.072 124.891 122.820 -0.002 0.000 1.841 1060 A HA 0.000 4.320 4.320 0.000 0.000 0.214 1060 A C 1.812 179.396 177.584 -0.001 0.000 1.195 1060 A CA 1.375 53.412 52.037 -0.001 0.000 0.611 1060 A CB -0.768 18.231 19.000 -0.000 0.000 0.835 1060 A HN 0.551 nan 8.150 nan 0.000 0.443 1061 L N -2.182 119.040 121.223 -0.001 0.000 2.747 1061 L HA 0.308 4.648 4.340 0.000 0.000 0.248 1061 L C 0.599 177.468 176.870 -0.002 0.000 1.191 1061 L CA 0.820 55.659 54.840 -0.001 0.000 1.003 1061 L CB -0.498 41.560 42.059 -0.001 0.000 1.235 1061 L HN 0.307 nan 8.230 nan 0.000 0.426 1062 E N 0.136 120.335 120.200 -0.002 0.000 2.548 1062 E HA 0.166 4.516 4.350 0.000 0.000 0.206 1062 E C -0.348 176.251 176.600 -0.002 0.000 1.005 1062 E CA -0.041 56.358 56.400 -0.002 0.000 0.951 1062 E CB 0.428 30.126 29.700 -0.003 0.000 1.035 1062 E HN 0.817 nan 8.360 nan 0.000 0.470 1063 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 1063 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1063 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1063 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 1063 Q HN 0.000 nan 8.270 nan 0.000 0.481