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_B DATA FIRST_RESID 800 DATA SEQUENCE HVTIRAXXXX XIRSEVLMEG EYGFIGKSIP TDNPAGQRII FCGGEGTSST DATA SEQUENCE TGAQITLYGA NNTDSRRIVY NGDEHLFQSA DVKPYNDNVT ALGGPSNRFT DATA SEQUENCE TAYLGSNPIV TANGERKTEP VVFDDAFLDA WGDVHYIMYQ WLDAVQLKXX DATA SEQUENCE XARIHFGVIA QQIRDVFIAH GLMDEXSTNC RYAVLCYDKY PRMTDTVFSH DATA SEQUENCE NEIVEHTDEE GNVTTTEEPV YTEVVIHEEG EEWGVRPDGI FFAEAAYQRR DATA SEQUENCE KLERIEARLS ALEQ 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 800 H HA 0.000 nan 4.556 nan 0.000 0.296 800 H C 0.000 175.319 175.328 -0.016 0.000 0.993 800 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 800 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 801 V N 1.606 121.441 119.914 -0.131 0.000 2.841 801 V HA 0.773 4.897 4.120 0.008 0.000 0.310 801 V C -0.772 175.280 176.094 -0.071 0.000 1.090 801 V CA 0.234 62.438 62.300 -0.160 0.000 0.930 801 V CB 2.340 34.051 31.823 -0.187 0.000 1.014 801 V HN 0.649 nan 8.190 nan 0.000 0.425 802 T N 5.179 119.697 114.554 -0.060 0.000 2.812 802 T HA 0.615 4.970 4.350 0.008 0.000 0.282 802 T C -0.618 174.063 174.700 -0.032 0.000 0.990 802 T CA -0.684 61.395 62.100 -0.035 0.000 0.960 802 T CB 1.162 70.016 68.868 -0.024 0.000 0.948 802 T HN 0.590 nan 8.240 nan 0.000 0.438 803 I N 3.983 124.540 120.570 -0.022 0.000 2.322 803 I HA 0.316 4.490 4.170 0.008 0.000 0.292 803 I C 1.029 177.138 176.117 -0.013 0.000 1.060 803 I CA -0.308 60.982 61.300 -0.017 0.000 1.309 803 I CB -0.005 37.989 38.000 -0.009 0.000 1.415 803 I HN 0.638 nan 8.210 nan 0.000 0.492 804 R N 3.371 123.863 120.500 -0.013 0.000 2.546 804 R HA 0.703 5.048 4.340 0.008 0.000 0.266 804 R C 0.327 176.623 176.300 -0.008 0.000 1.086 804 R CA -0.577 55.517 56.100 -0.010 0.000 1.160 804 R CB 1.105 31.398 30.300 -0.011 0.000 1.138 804 R HN 0.741 nan 8.270 nan 0.000 0.567 812 R N 1.482 121.981 120.500 -0.002 0.000 2.626 812 R HA 0.647 4.991 4.340 0.008 0.000 0.274 812 R C -1.061 175.238 176.300 -0.002 0.000 1.031 812 R CA -0.204 55.895 56.100 -0.002 0.000 0.898 812 R CB 1.610 31.909 30.300 -0.001 0.000 1.222 812 R HN 0.094 nan 8.270 nan 0.000 0.455 813 S N 1.152 116.851 115.700 -0.001 0.000 2.541 813 S HA 0.467 4.942 4.470 0.008 0.000 0.283 813 S C -0.598 174.003 174.600 0.001 0.000 1.196 813 S CA -0.944 57.255 58.200 -0.001 0.000 1.062 813 S CB 1.441 64.640 63.200 -0.001 0.000 1.009 813 S HN 0.695 nan 8.310 nan 0.000 0.502 814 E N 1.136 121.337 120.200 0.001 0.000 2.246 814 E HA 0.505 4.859 4.350 0.008 0.000 0.266 814 E C -1.565 175.037 176.600 0.004 0.000 0.880 814 E CA -0.880 55.522 56.400 0.003 0.000 0.762 814 E CB 2.244 31.945 29.700 0.002 0.000 1.180 814 E HN 0.427 nan 8.360 nan 0.000 0.416 815 V N 4.576 124.495 119.914 0.007 0.000 2.357 815 V HA 0.341 4.465 4.120 0.008 0.000 0.284 815 V C -0.525 175.576 176.094 0.011 0.000 1.018 815 V CA -0.561 61.744 62.300 0.009 0.000 0.841 815 V CB 1.006 32.838 31.823 0.015 0.000 0.991 815 V HN 0.556 nan 8.190 nan 0.000 0.437 816 L N 6.110 127.339 121.223 0.009 0.000 2.305 816 L HA 0.592 4.937 4.340 0.008 0.000 0.284 816 L C -0.137 176.740 176.870 0.011 0.000 1.013 816 L CA -0.202 54.644 54.840 0.010 0.000 0.819 816 L CB 1.655 43.718 42.059 0.007 0.000 1.227 816 L HN 0.511 nan 8.230 nan 0.000 0.417 817 M N 3.280 122.889 119.600 0.016 0.000 2.157 817 M HA 0.393 4.877 4.480 0.008 0.000 0.354 817 M C -0.166 176.138 176.300 0.008 0.000 1.170 817 M CA -0.373 54.937 55.300 0.016 0.000 1.060 817 M CB 1.520 34.139 32.600 0.030 0.000 1.615 817 M HN 0.564 nan 8.290 nan 0.000 0.460 818 E N 1.192 121.389 120.200 -0.005 0.000 2.961 818 E HA 0.759 5.114 4.350 0.008 0.000 0.254 818 E C 0.423 176.999 176.600 -0.040 0.000 1.192 818 E CA -0.396 55.995 56.400 -0.015 0.000 1.069 818 E CB 0.923 30.614 29.700 -0.015 0.000 1.338 818 E HN 0.862 nan 8.360 nan 0.000 0.596 819 G N 0.652 109.424 108.800 -0.046 0.000 2.681 819 G HA2 -0.318 3.647 3.960 0.008 0.000 0.220 819 G HA3 -0.318 3.647 3.960 0.008 0.000 0.220 819 G C 0.462 175.330 174.900 -0.054 0.000 1.353 819 G CA 0.285 45.337 45.100 -0.081 0.000 0.872 819 G HN 0.649 nan 8.290 nan 0.000 0.557 820 E N -1.114 119.045 120.200 -0.069 0.000 2.072 820 E HA 0.105 4.459 4.350 0.008 0.000 0.190 820 E C 0.896 177.575 176.600 0.132 0.000 0.982 820 E CA 1.564 57.990 56.400 0.043 0.000 0.803 820 E CB 0.019 29.785 29.700 0.111 0.000 0.755 820 E HN 0.767 nan 8.360 nan 0.000 0.453 821 Y N -2.619 117.707 120.300 0.043 0.000 2.588 821 Y HA 0.696 5.252 4.550 0.011 0.000 0.343 821 Y C -0.239 175.707 175.900 0.076 0.000 1.065 821 Y CA -1.078 57.056 58.100 0.057 0.000 1.038 821 Y CB 1.005 39.505 38.460 0.067 0.000 1.297 821 Y HN -0.140 nan 8.280 nan 0.000 0.467 822 G N 1.026 109.974 108.800 0.247 0.000 2.417 822 G HA2 0.565 4.529 3.960 0.008 0.000 0.334 822 G HA3 0.565 4.529 3.960 0.008 0.000 0.334 822 G C -2.406 172.707 174.900 0.354 0.000 1.150 822 G CA -0.796 44.412 45.100 0.180 0.000 0.923 822 G HN 0.753 nan 8.290 nan 0.000 0.485 823 F N 1.905 121.936 119.950 0.135 0.000 2.562 823 F HA 0.645 5.176 4.527 0.006 0.000 0.319 823 F C -0.870 174.993 175.800 0.105 0.000 1.154 823 F CA -1.118 56.975 58.000 0.155 0.000 0.931 823 F CB 1.573 40.692 39.000 0.198 0.000 1.198 823 F HN 0.258 nan 8.300 nan 0.000 0.444 824 I N 6.482 126.753 120.570 -0.499 0.000 2.420 824 I HA 0.527 4.702 4.170 0.008 0.000 0.282 824 I C 0.171 175.947 176.117 -0.569 0.000 1.019 824 I CA -0.470 60.640 61.300 -0.316 0.000 1.130 824 I CB 1.149 39.115 38.000 -0.058 0.000 1.262 824 I HN 0.755 nan 8.210 nan 0.000 0.454 825 G N 4.405 112.959 108.800 -0.410 0.000 3.042 825 G HA2 0.662 4.626 3.960 0.008 0.000 0.278 825 G HA3 0.662 4.626 3.960 0.008 0.000 0.278 825 G C -1.426 173.478 174.900 0.006 0.000 1.371 825 G CA -0.506 44.464 45.100 -0.216 0.000 1.009 825 G HN 0.345 nan 8.290 nan 0.000 0.523 826 K N 0.358 120.787 120.400 0.048 0.000 2.502 826 K HA 0.514 4.839 4.320 0.008 0.000 0.254 826 K C 0.389 177.018 176.600 0.049 0.000 0.947 826 K CA -0.459 55.837 56.287 0.015 0.000 0.834 826 K CB 1.214 33.689 32.500 -0.042 0.000 1.112 826 K HN 0.694 nan 8.250 nan 0.000 0.427 827 S N 3.822 119.546 115.700 0.039 0.000 2.584 827 S HA 0.292 4.766 4.470 0.008 0.000 0.270 827 S C 0.614 175.222 174.600 0.015 0.000 1.346 827 S CA -0.680 57.542 58.200 0.037 0.000 1.018 827 S CB 0.111 63.327 63.200 0.026 0.000 0.899 827 S HN 0.556 nan 8.310 nan 0.000 0.542 828 I N 2.543 123.122 120.570 0.015 0.000 2.581 828 I HA 0.153 4.328 4.170 0.008 0.000 0.285 828 I C -1.997 174.116 176.117 -0.007 0.000 1.129 828 I CA -1.573 59.730 61.300 0.005 0.000 1.397 828 I CB -0.393 37.611 38.000 0.008 0.000 1.399 828 I HN 0.462 nan 8.210 nan 0.000 0.537 829 P HA 0.061 nan 4.420 nan 0.000 0.268 829 P C 0.642 177.930 177.300 -0.019 0.000 1.205 829 P CA -0.049 63.035 63.100 -0.026 0.000 0.771 829 P CB 0.657 32.334 31.700 -0.037 0.000 0.858 830 T N -0.127 114.414 114.554 -0.021 0.000 2.812 830 T HA -0.070 4.285 4.350 0.008 0.000 0.264 830 T C 0.808 175.499 174.700 -0.016 0.000 1.042 830 T CA 1.408 63.498 62.100 -0.016 0.000 1.140 830 T CB -0.262 68.595 68.868 -0.018 0.000 0.870 830 T HN 0.492 nan 8.240 nan 0.000 0.445 831 D N 0.040 120.428 120.400 -0.019 0.000 2.454 831 D HA 0.110 4.754 4.640 0.008 0.000 0.219 831 D C 0.470 176.760 176.300 -0.017 0.000 1.081 831 D CA 0.278 54.269 54.000 -0.016 0.000 0.867 831 D CB 0.229 41.020 40.800 -0.016 0.000 1.054 831 D HN 0.198 nan 8.370 nan 0.000 0.500 832 N N 0.961 119.647 118.700 -0.022 0.000 2.716 832 N HA 0.107 4.852 4.740 0.008 0.000 0.245 832 N C -2.149 173.345 175.510 -0.027 0.000 1.495 832 N CA -1.305 51.731 53.050 -0.023 0.000 0.759 832 N CB 1.263 39.733 38.487 -0.027 0.000 1.261 832 N HN -0.253 nan 8.380 nan 0.000 0.515 833 P HA -0.084 nan 4.420 nan 0.000 0.226 833 P C 0.838 178.131 177.300 -0.012 0.000 1.146 833 P CA 0.630 63.721 63.100 -0.015 0.000 0.773 833 P CB 0.298 31.994 31.700 -0.006 0.000 0.772 834 A N 0.094 122.909 122.820 -0.009 0.000 2.167 834 A HA 0.165 4.489 4.320 0.008 0.000 0.214 834 A C 2.211 179.795 177.584 -0.001 0.000 1.151 834 A CA 1.264 53.303 52.037 0.003 0.000 0.735 834 A CB -1.155 17.849 19.000 0.007 0.000 0.802 834 A HN 0.321 nan 8.150 nan 0.000 0.467 835 G N -1.136 107.642 108.800 -0.036 0.000 3.277 835 G HA2 0.212 4.176 3.960 0.008 0.000 0.243 835 G HA3 0.212 4.176 3.960 0.008 0.000 0.243 835 G C 0.479 175.302 174.900 -0.127 0.000 1.107 835 G CA -0.016 45.035 45.100 -0.082 0.000 0.771 835 G HN 0.556 nan 8.290 nan 0.000 0.544 836 Q N 1.504 121.255 119.800 -0.081 0.000 2.320 836 Q HA 0.135 4.479 4.340 0.008 0.000 0.311 836 Q C 0.252 176.168 176.000 -0.140 0.000 1.083 836 Q CA 0.419 56.169 55.803 -0.088 0.000 1.001 836 Q CB 0.167 28.884 28.738 -0.035 0.000 1.074 836 Q HN 0.601 nan 8.270 nan 0.000 0.379 837 R N 2.981 123.366 120.500 -0.191 0.000 3.062 837 R HA 0.354 4.699 4.340 0.008 0.000 0.279 837 R C -1.772 174.365 176.300 -0.273 0.000 1.003 837 R CA -0.825 55.114 56.100 -0.268 0.000 0.872 837 R CB 0.441 30.439 30.300 -0.504 0.000 1.280 837 R HN 0.510 nan 8.270 nan 0.000 0.516 838 I N 2.262 122.660 120.570 -0.287 0.000 2.493 838 I HA 0.449 4.624 4.170 0.008 0.000 0.298 838 I C -0.127 175.701 176.117 -0.481 0.000 0.998 838 I CA -1.286 59.761 61.300 -0.422 0.000 1.137 838 I CB 2.000 39.673 38.000 -0.545 0.000 1.310 838 I HN 0.431 nan 8.210 nan 0.000 0.445 839 I N 5.671 125.941 120.570 -0.500 0.000 2.355 839 I HA 0.307 4.481 4.170 0.008 0.000 0.288 839 I C -0.852 175.008 176.117 -0.429 0.000 0.999 839 I CA -0.337 60.759 61.300 -0.340 0.000 1.163 839 I CB 0.777 38.665 38.000 -0.188 0.000 1.316 839 I HN 0.287 nan 8.210 nan 0.000 0.454 840 F N 5.544 125.463 119.950 -0.052 0.000 2.408 840 F HA 0.511 5.044 4.527 0.009 0.000 0.344 840 F C 0.327 176.114 175.800 -0.023 0.000 1.112 840 F CA -0.536 57.443 58.000 -0.036 0.000 1.096 840 F CB 1.347 40.328 39.000 -0.033 0.000 1.129 840 F HN 0.390 nan 8.300 nan 0.000 0.486 841 C N 2.053 121.428 119.300 0.126 0.000 2.686 841 C HA 0.648 5.112 4.460 0.008 0.000 0.318 841 C C 1.208 176.227 174.990 0.048 0.000 1.160 841 C CA -0.354 58.701 59.018 0.062 0.000 1.396 841 C CB 0.911 28.655 27.740 0.007 0.000 1.924 841 C HN 1.023 nan 8.230 nan 0.000 0.471 842 G N 2.676 111.495 108.800 0.032 0.000 2.813 842 G HA2 0.410 4.374 3.960 0.008 0.000 0.209 842 G HA3 0.410 4.374 3.960 0.008 0.000 0.209 842 G C 0.658 175.559 174.900 0.002 0.000 1.150 842 G CA 0.855 45.965 45.100 0.017 0.000 0.785 842 G HN 1.169 nan 8.290 nan 0.000 0.535 843 G N -0.240 108.556 108.800 -0.007 0.000 2.887 843 G HA2 0.461 4.425 3.960 0.008 0.000 0.277 843 G HA3 0.461 4.425 3.960 0.008 0.000 0.277 843 G C 0.661 175.547 174.900 -0.024 0.000 1.346 843 G CA 0.257 45.345 45.100 -0.020 0.000 1.058 843 G HN 0.240 nan 8.290 nan 0.000 0.535 844 E N -1.549 118.632 120.200 -0.031 0.000 2.230 844 E HA 0.227 4.582 4.350 0.008 0.000 0.192 844 E C 1.066 177.640 176.600 -0.043 0.000 0.987 844 E CA 0.495 56.877 56.400 -0.030 0.000 0.841 844 E CB 0.128 29.812 29.700 -0.026 0.000 0.783 844 E HN 0.479 nan 8.360 nan 0.000 0.481 845 G N -0.345 108.414 108.800 -0.069 0.000 2.511 845 G HA2 0.244 4.209 3.960 0.008 0.000 0.318 845 G HA3 0.244 4.209 3.960 0.008 0.000 0.318 845 G C 0.079 174.896 174.900 -0.137 0.000 1.210 845 G CA -0.138 44.900 45.100 -0.103 0.000 0.969 845 G HN -0.018 nan 8.290 nan 0.000 0.484 846 T N -0.708 113.752 114.554 -0.156 0.000 3.035 846 T HA 0.006 4.361 4.350 0.008 0.000 0.268 846 T C 1.459 175.971 174.700 -0.313 0.000 1.109 846 T CA 1.321 63.348 62.100 -0.123 0.000 1.119 846 T CB -0.351 68.543 68.868 0.043 0.000 0.900 846 T HN 0.522 nan 8.240 nan 0.000 0.503 847 S N 0.458 115.763 115.700 -0.658 0.000 2.565 847 S HA 0.275 4.750 4.470 0.008 0.000 0.274 847 S C 1.551 175.957 174.600 -0.323 0.000 1.309 847 S CA -0.012 57.687 58.200 -0.835 0.000 1.043 847 S CB 1.086 63.595 63.200 -1.152 0.000 0.939 847 S HN 0.497 nan 8.310 nan 0.000 0.504 848 S N 2.618 118.211 115.700 -0.178 0.000 2.522 848 S HA -0.089 4.386 4.470 0.008 0.000 0.227 848 S C 1.721 176.288 174.600 -0.056 0.000 0.986 848 S CA 0.990 59.152 58.200 -0.064 0.000 0.929 848 S CB -1.071 62.134 63.200 0.008 0.000 0.769 848 S HN 0.945 nan 8.310 nan 0.000 0.529 849 T N -1.920 112.588 114.554 -0.077 0.000 3.051 849 T HA -0.028 4.327 4.350 0.008 0.000 0.269 849 T C 1.551 176.217 174.700 -0.056 0.000 1.127 849 T CA 1.543 63.614 62.100 -0.048 0.000 1.107 849 T CB -0.870 67.977 68.868 -0.036 0.000 0.898 849 T HN 0.360 nan 8.240 nan 0.000 0.517 850 T N 0.655 115.159 114.554 -0.083 0.000 3.035 850 T HA 0.500 4.855 4.350 0.008 0.000 0.259 850 T C 0.816 175.488 174.700 -0.046 0.000 1.078 850 T CA 0.808 62.864 62.100 -0.073 0.000 1.132 850 T CB -0.176 68.630 68.868 -0.104 0.000 0.900 850 T HN 0.810 nan 8.240 nan 0.000 0.480 851 G N -0.119 108.658 108.800 -0.038 0.000 2.322 851 G HA2 0.524 4.489 3.960 0.008 0.000 0.295 851 G HA3 0.524 4.489 3.960 0.008 0.000 0.295 851 G C -1.425 173.470 174.900 -0.009 0.000 1.369 851 G CA -0.411 44.676 45.100 -0.022 0.000 0.821 851 G HN 0.259 nan 8.290 nan 0.000 0.536 852 A N -0.461 122.358 122.820 -0.002 0.000 2.462 852 A HA 0.638 4.963 4.320 0.008 0.000 0.243 852 A C 0.281 177.893 177.584 0.047 0.000 1.076 852 A CA 0.475 52.521 52.037 0.016 0.000 0.773 852 A CB 0.285 19.287 19.000 0.002 0.000 1.010 852 A HN 0.650 nan 8.150 nan 0.000 0.493 853 Q N 0.568 120.416 119.800 0.079 0.000 2.359 853 Q HA 0.611 4.955 4.340 0.008 0.000 0.274 853 Q C -1.442 174.639 176.000 0.135 0.000 1.074 853 Q CA -0.383 55.480 55.803 0.101 0.000 0.810 853 Q CB 2.546 31.329 28.738 0.075 0.000 1.342 853 Q HN 0.722 nan 8.270 nan 0.000 0.427 854 I N 1.437 122.099 120.570 0.154 0.000 2.436 854 I HA 0.408 4.583 4.170 0.008 0.000 0.289 854 I C -0.660 175.557 176.117 0.166 0.000 1.010 854 I CA -0.526 60.841 61.300 0.111 0.000 1.098 854 I CB 2.255 40.298 38.000 0.073 0.000 1.266 854 I HN 0.480 nan 8.210 nan 0.000 0.434 855 T N 7.094 121.691 114.554 0.070 0.000 2.809 855 T HA 0.520 4.875 4.350 0.008 0.000 0.284 855 T C -0.281 174.475 174.700 0.093 0.000 0.992 855 T CA -0.467 61.662 62.100 0.048 0.000 0.957 855 T CB 1.044 69.911 68.868 -0.003 0.000 0.942 855 T HN 0.266 nan 8.240 nan 0.000 0.439 856 L N 3.935 125.201 121.223 0.072 0.000 2.275 856 L HA 0.480 4.825 4.340 0.008 0.000 0.288 856 L C -0.686 176.209 176.870 0.042 0.000 1.046 856 L CA -0.966 53.948 54.840 0.124 0.000 0.805 856 L CB 0.598 42.744 42.059 0.146 0.000 1.193 856 L HN 0.651 nan 8.230 nan 0.000 0.426 857 Y N 1.298 121.588 120.300 -0.017 0.000 2.327 857 Y HA 0.385 4.941 4.550 0.009 0.000 0.336 857 Y C 1.203 177.099 175.900 -0.008 0.000 1.035 857 Y CA -0.642 57.446 58.100 -0.020 0.000 1.165 857 Y CB 1.530 39.980 38.460 -0.018 0.000 1.181 857 Y HN 0.669 nan 8.280 nan 0.000 0.494 858 G N 0.843 109.695 108.800 0.087 0.000 2.636 858 G HA2 0.268 4.232 3.960 0.008 0.000 0.246 858 G HA3 0.268 4.232 3.960 0.008 0.000 0.246 858 G C 0.823 175.771 174.900 0.080 0.000 1.216 858 G CA -0.043 45.096 45.100 0.066 0.000 0.854 858 G HN 0.875 nan 8.290 nan 0.000 0.572 859 A N 0.461 123.318 122.820 0.061 0.000 2.067 859 A HA -0.053 4.272 4.320 0.008 0.000 0.219 859 A C 2.013 179.622 177.584 0.040 0.000 1.158 859 A CA 1.157 53.223 52.037 0.048 0.000 0.661 859 A CB -0.177 18.846 19.000 0.039 0.000 0.801 859 A HN 0.558 nan 8.150 nan 0.000 0.452 860 N N 0.484 119.206 118.700 0.037 0.000 2.398 860 N HA -0.036 4.709 4.740 0.008 0.000 0.188 860 N C 0.239 175.768 175.510 0.032 0.000 1.122 860 N CA 0.040 53.106 53.050 0.026 0.000 0.866 860 N CB -0.189 38.308 38.487 0.017 0.000 0.970 860 N HN 0.496 nan 8.380 nan 0.000 0.462 861 N N 0.895 119.627 118.700 0.054 0.000 2.503 861 N HA 0.040 4.785 4.740 0.008 0.000 0.267 861 N C 0.843 176.398 175.510 0.075 0.000 1.214 861 N CA 0.235 53.332 53.050 0.079 0.000 0.959 861 N CB 1.197 39.780 38.487 0.159 0.000 1.142 861 N HN -0.107 nan 8.380 nan 0.000 0.455 862 T N 0.793 115.390 114.554 0.072 0.000 2.624 862 T HA -0.160 4.195 4.350 0.008 0.000 0.268 862 T C -0.149 174.573 174.700 0.037 0.000 1.041 862 T CA 1.278 63.407 62.100 0.049 0.000 1.159 862 T CB -0.243 68.655 68.868 0.050 0.000 0.863 862 T HN 0.574 nan 8.240 nan 0.000 0.434 863 D N 2.487 122.919 120.400 0.053 0.000 2.494 863 D HA 0.255 4.899 4.640 0.008 0.000 0.217 863 D C -0.369 175.912 176.300 -0.032 0.000 1.153 863 D CA 0.058 54.028 54.000 -0.050 0.000 0.954 863 D CB 0.651 41.333 40.800 -0.198 0.000 1.034 863 D HN 0.157 nan 8.370 nan 0.000 0.518 864 S N 2.112 117.808 115.700 -0.007 0.000 2.528 864 S HA 0.044 4.519 4.470 0.008 0.000 0.277 864 S C 0.992 175.599 174.600 0.012 0.000 1.297 864 S CA -0.296 57.921 58.200 0.028 0.000 1.052 864 S CB 0.315 63.527 63.200 0.021 0.000 0.917 864 S HN 0.487 nan 8.310 nan 0.000 0.492 865 R N 0.503 121.038 120.500 0.058 0.000 3.863 865 R HA -0.183 4.162 4.340 0.008 0.000 0.313 865 R C 0.243 176.550 176.300 0.013 0.000 1.202 865 R CA 0.989 57.120 56.100 0.050 0.000 0.852 865 R CB -1.661 28.654 30.300 0.025 0.000 1.292 865 R HN 0.803 nan 8.270 nan 0.000 0.519 866 R N 1.517 121.979 120.500 -0.063 0.000 2.539 866 R HA 0.405 4.750 4.340 0.008 0.000 0.275 866 R C -0.191 176.060 176.300 -0.082 0.000 1.077 866 R CA -0.012 55.938 56.100 -0.251 0.000 1.097 866 R CB 0.588 30.427 30.300 -0.768 0.000 1.018 866 R HN 0.167 nan 8.270 nan 0.000 0.483 867 I N 3.780 124.302 120.570 -0.080 0.000 2.465 867 I HA 0.288 4.463 4.170 0.008 0.000 0.291 867 I C -0.894 175.144 176.117 -0.131 0.000 1.014 867 I CA -1.200 60.056 61.300 -0.074 0.000 1.093 867 I CB 2.304 40.193 38.000 -0.185 0.000 1.267 867 I HN 0.339 nan 8.210 nan 0.000 0.431 868 V N 6.505 126.372 119.914 -0.078 0.000 2.378 868 V HA 0.335 4.460 4.120 0.008 0.000 0.288 868 V C -1.029 175.015 176.094 -0.083 0.000 1.016 868 V CA -0.605 61.699 62.300 0.006 0.000 0.840 868 V CB 1.287 33.208 31.823 0.163 0.000 0.994 868 V HN 0.425 nan 8.190 nan 0.000 0.431 869 Y N 3.562 123.938 120.300 0.127 0.000 2.404 869 Y HA 0.462 5.018 4.550 0.011 0.000 0.344 869 Y C 0.580 176.653 175.900 0.287 0.000 0.970 869 Y CA -0.411 57.789 58.100 0.166 0.000 1.180 869 Y CB 0.806 39.290 38.460 0.040 0.000 1.138 869 Y HN 0.552 nan 8.280 nan 0.000 0.510 870 N N 2.759 121.679 118.700 0.367 0.000 2.564 870 N HA 0.555 5.300 4.740 0.008 0.000 0.248 870 N C -0.651 174.957 175.510 0.164 0.000 0.986 870 N CA -0.200 53.016 53.050 0.277 0.000 0.921 870 N CB 1.179 39.770 38.487 0.174 0.000 1.136 870 N HN 0.886 nan 8.380 nan 0.000 0.509 871 G N 0.914 109.734 108.800 0.034 0.000 2.684 871 G HA2 0.213 4.177 3.960 0.008 0.000 0.290 871 G HA3 0.213 4.177 3.960 0.008 0.000 0.290 871 G C -0.384 174.380 174.900 -0.226 0.000 1.425 871 G CA -0.480 44.526 45.100 -0.158 0.000 0.822 871 G HN 0.329 nan 8.290 nan 0.000 0.482 872 D N -0.243 120.059 120.400 -0.164 0.000 2.349 872 D HA 0.134 4.779 4.640 0.008 0.000 0.215 872 D C 0.238 176.447 176.300 -0.153 0.000 1.016 872 D CA 0.931 54.862 54.000 -0.116 0.000 0.870 872 D CB 0.759 41.521 40.800 -0.063 0.000 0.917 872 D HN 0.470 nan 8.370 nan 0.000 0.524 873 E N 0.014 120.057 120.200 -0.261 0.000 2.311 873 E HA 0.174 4.528 4.350 0.008 0.000 0.281 873 E C -0.952 175.427 176.600 -0.369 0.000 0.905 873 E CA -0.551 55.713 56.400 -0.225 0.000 0.778 873 E CB 1.834 31.459 29.700 -0.124 0.000 1.240 873 E HN 0.085 nan 8.360 nan 0.000 0.410 874 H N 3.626 122.678 119.070 -0.031 0.000 2.691 874 H HA 0.318 4.881 4.556 0.012 0.000 0.281 874 H C -0.560 174.676 175.328 -0.154 0.000 1.121 874 H CA -0.332 55.647 56.048 -0.116 0.000 1.254 874 H CB 0.501 30.247 29.762 -0.027 0.000 1.390 874 H HN 0.289 nan 8.280 nan 0.000 0.491 875 L N 4.005 125.132 121.223 -0.160 0.000 2.280 875 L HA 0.326 4.671 4.340 0.008 0.000 0.287 875 L C -0.410 176.320 176.870 -0.233 0.000 1.023 875 L CA -0.649 54.126 54.840 -0.109 0.000 0.819 875 L CB 0.740 42.756 42.059 -0.071 0.000 1.212 875 L HN 0.308 nan 8.230 nan 0.000 0.420 876 F N 2.337 122.292 119.950 0.009 0.000 2.371 876 F HA 0.332 4.877 4.527 0.031 0.000 0.363 876 F C 0.577 176.374 175.800 -0.005 0.000 1.122 876 F CA -0.139 57.859 58.000 -0.003 0.000 1.129 876 F CB 1.159 40.146 39.000 -0.021 0.000 1.173 876 F HN 0.489 nan 8.300 nan 0.000 0.489 877 Q N 1.677 121.548 119.800 0.118 0.000 2.282 877 Q HA 0.406 4.751 4.340 0.008 0.000 0.260 877 Q C 0.414 176.458 176.000 0.073 0.000 0.964 877 Q CA -0.152 55.693 55.803 0.069 0.000 0.880 877 Q CB 1.365 30.117 28.738 0.024 0.000 1.286 877 Q HN 0.833 nan 8.270 nan 0.000 0.445 878 S N -0.113 115.618 115.700 0.052 0.000 2.765 878 S HA -0.190 4.285 4.470 0.008 0.000 0.266 878 S C -0.643 173.979 174.600 0.036 0.000 1.302 878 S CA 0.779 59.002 58.200 0.038 0.000 1.274 878 S CB -1.453 61.767 63.200 0.033 0.000 1.559 878 S HN 1.011 nan 8.310 nan 0.000 0.658 879 A N 0.455 123.303 122.820 0.047 0.000 2.594 879 A HA 0.564 4.888 4.320 0.008 0.000 0.296 879 A C -1.328 176.262 177.584 0.011 0.000 1.056 879 A CA -0.742 51.311 52.037 0.026 0.000 0.693 879 A CB 0.758 19.773 19.000 0.025 0.000 1.278 879 A HN 0.086 nan 8.150 nan 0.000 0.408 880 D N 0.557 120.947 120.400 -0.018 0.000 2.443 880 D HA 0.225 4.870 4.640 0.008 0.000 0.234 880 D C 0.165 176.402 176.300 -0.103 0.000 1.172 880 D CA 0.431 54.402 54.000 -0.049 0.000 0.878 880 D CB 0.658 41.428 40.800 -0.049 0.000 1.204 880 D HN 0.229 nan 8.370 nan 0.000 0.453 881 V N 2.831 122.642 119.914 -0.172 0.000 2.353 881 V HA 0.125 4.250 4.120 0.008 0.000 0.264 881 V C 0.668 176.640 176.094 -0.204 0.000 1.049 881 V CA -0.057 62.059 62.300 -0.306 0.000 0.896 881 V CB 0.073 31.608 31.823 -0.480 0.000 1.025 881 V HN 0.275 nan 8.190 nan 0.000 0.475 882 K N 4.693 124.997 120.400 -0.160 0.000 2.281 882 K HA 0.677 5.002 4.320 0.008 0.000 0.242 882 K C -2.440 174.121 176.600 -0.067 0.000 0.971 882 K CA -1.703 54.525 56.287 -0.097 0.000 0.834 882 K CB 1.711 34.165 32.500 -0.076 0.000 1.181 882 K HN 0.408 nan 8.250 nan 0.000 0.435 883 P HA 0.077 nan 4.420 nan 0.000 0.274 883 P C -0.107 177.223 177.300 0.051 0.000 1.231 883 P CA -0.327 62.785 63.100 0.019 0.000 0.790 883 P CB 0.406 32.119 31.700 0.021 0.000 0.951 884 Y N 1.795 122.084 120.300 -0.018 0.000 2.089 884 Y HA -0.172 4.371 4.550 -0.010 0.000 0.282 884 Y C 0.583 176.478 175.900 -0.008 0.000 1.139 884 Y CA 1.553 59.647 58.100 -0.010 0.000 1.123 884 Y CB -0.110 38.350 38.460 -0.001 0.000 0.980 884 Y HN 0.413 nan 8.280 nan 0.000 0.493 885 N N 0.020 118.849 118.700 0.215 0.000 2.485 885 N HA 0.130 4.874 4.740 0.008 0.000 0.280 885 N C -1.603 173.935 175.510 0.045 0.000 1.205 885 N CA -0.649 52.473 53.050 0.119 0.000 0.959 885 N CB 0.633 39.224 38.487 0.172 0.000 1.206 885 N HN 0.028 nan 8.380 nan 0.000 0.545 886 D N 0.443 120.858 120.400 0.024 0.000 2.316 886 D HA 0.135 4.780 4.640 0.008 0.000 0.245 886 D C -0.456 175.856 176.300 0.019 0.000 1.171 886 D CA 0.140 54.146 54.000 0.010 0.000 0.856 886 D CB -0.047 40.753 40.800 -0.001 0.000 1.090 886 D HN 0.534 nan 8.370 nan 0.000 0.476 887 N N 2.729 121.440 118.700 0.018 0.000 2.740 887 N HA -0.211 4.534 4.740 0.008 0.000 0.248 887 N C 0.340 175.864 175.510 0.024 0.000 1.062 887 N CA 1.251 54.313 53.050 0.020 0.000 0.704 887 N CB -0.962 37.534 38.487 0.015 0.000 0.968 887 N HN 0.243 nan 8.380 nan 0.000 0.547 888 V N -5.222 114.711 119.914 0.030 0.000 3.250 888 V HA 0.416 4.541 4.120 0.008 0.000 0.240 888 V C 1.038 177.150 176.094 0.030 0.000 1.275 888 V CA 1.032 63.351 62.300 0.031 0.000 1.206 888 V CB 0.486 32.333 31.823 0.039 0.000 0.976 888 V HN 0.526 nan 8.190 nan 0.000 0.467 889 T N -0.991 113.583 114.554 0.034 0.000 2.942 889 T HA 0.900 5.254 4.350 0.008 0.000 0.289 889 T C -0.378 174.340 174.700 0.031 0.000 1.044 889 T CA 0.030 62.150 62.100 0.032 0.000 1.023 889 T CB 2.189 71.079 68.868 0.036 0.000 1.123 889 T HN 1.107 nan 8.240 nan 0.000 0.512 890 A N 1.316 124.157 122.820 0.034 0.000 2.387 890 A HA 0.807 5.131 4.320 0.008 0.000 0.303 890 A C -0.748 176.874 177.584 0.063 0.000 1.145 890 A CA -1.132 50.930 52.037 0.042 0.000 0.801 890 A CB 1.086 20.110 19.000 0.040 0.000 1.342 890 A HN 0.910 nan 8.150 nan 0.000 0.440 891 L N 1.727 123.003 121.223 0.087 0.000 2.265 891 L HA 0.551 4.896 4.340 0.008 0.000 0.288 891 L C 1.069 178.073 176.870 0.223 0.000 1.058 891 L CA 0.831 55.777 54.840 0.177 0.000 0.809 891 L CB 0.604 42.741 42.059 0.130 0.000 1.179 891 L HN 1.371 nan 8.230 nan 0.000 0.429 892 G N 2.702 111.638 108.800 0.225 0.000 2.750 892 G HA2 0.124 4.088 3.960 0.008 0.000 0.228 892 G HA3 0.124 4.088 3.960 0.008 0.000 0.228 892 G C -0.227 174.639 174.900 -0.056 0.000 1.367 892 G CA -0.446 44.637 45.100 -0.029 0.000 0.871 892 G HN 1.104 nan 8.290 nan 0.000 0.560 893 G N -2.567 106.158 108.800 -0.125 0.000 2.600 893 G HA2 0.756 4.720 3.960 0.008 0.000 0.293 893 G HA3 0.756 4.720 3.960 0.008 0.000 0.293 893 G C -1.981 172.810 174.900 -0.182 0.000 1.408 893 G CA 0.420 45.447 45.100 -0.122 0.000 0.782 893 G HN 0.615 nan 8.290 nan 0.000 0.482 894 P HA -0.018 nan 4.420 nan 0.000 0.216 894 P C 1.401 178.405 177.300 -0.493 0.000 1.150 894 P CA 1.728 64.678 63.100 -0.250 0.000 0.837 894 P CB 0.416 32.021 31.700 -0.157 0.000 0.786 895 S N -1.796 113.465 115.700 -0.733 0.000 2.602 895 S HA 0.205 4.679 4.470 0.008 0.000 0.240 895 S C 0.328 174.569 174.600 -0.599 0.000 0.992 895 S CA -0.459 57.154 58.200 -0.979 0.000 0.971 895 S CB -0.901 61.198 63.200 -1.835 0.000 0.855 895 S HN 0.033 nan 8.310 nan 0.000 0.481 896 N N 2.048 120.511 118.700 -0.395 0.000 2.672 896 N HA 0.183 4.927 4.740 0.008 0.000 0.295 896 N C -1.148 174.142 175.510 -0.366 0.000 1.924 896 N CA -0.235 52.619 53.050 -0.328 0.000 0.851 896 N CB 0.987 39.319 38.487 -0.258 0.000 1.281 896 N HN 0.223 nan 8.380 nan 0.000 0.494 897 R N 0.234 120.553 120.500 -0.302 0.000 2.490 897 R HA 0.293 4.637 4.340 0.008 0.000 0.280 897 R C -0.210 175.938 176.300 -0.255 0.000 1.077 897 R CA -0.076 55.895 56.100 -0.215 0.000 1.065 897 R CB 0.673 30.897 30.300 -0.126 0.000 1.003 897 R HN 0.069 nan 8.270 nan 0.000 0.470 898 F N 0.569 120.503 119.950 -0.027 0.000 2.399 898 F HA 0.026 4.553 4.527 0.000 0.000 0.342 898 F C 2.124 177.920 175.800 -0.007 0.000 1.106 898 F CA -0.038 57.959 58.000 -0.005 0.000 1.196 898 F CB 1.075 40.082 39.000 0.011 0.000 1.163 898 F HN 0.652 nan 8.300 nan 0.000 0.547 899 T N -1.789 112.883 114.554 0.196 0.000 2.720 899 T HA -0.015 4.339 4.350 0.008 0.000 0.268 899 T C 0.528 175.286 174.700 0.097 0.000 1.037 899 T CA 1.652 63.814 62.100 0.103 0.000 1.144 899 T CB -0.383 68.545 68.868 0.100 0.000 0.864 899 T HN 0.619 nan 8.240 nan 0.000 0.444 900 T N -0.146 114.474 114.554 0.109 0.000 2.677 900 T HA 0.651 5.005 4.350 0.008 0.000 0.305 900 T C -1.766 172.924 174.700 -0.018 0.000 1.569 900 T CA -0.574 61.528 62.100 0.003 0.000 0.984 900 T CB 1.330 70.104 68.868 -0.157 0.000 1.629 900 T HN 0.527 nan 8.240 nan 0.000 0.494 901 A N 0.510 123.272 122.820 -0.098 0.000 2.343 901 A HA 0.766 5.091 4.320 0.008 0.000 0.316 901 A C -1.698 175.802 177.584 -0.140 0.000 1.104 901 A CA -0.618 51.374 52.037 -0.076 0.000 0.768 901 A CB 0.511 19.474 19.000 -0.063 0.000 1.213 901 A HN 0.739 nan 8.150 nan 0.000 0.456 902 Y N 2.412 122.702 120.300 -0.016 0.000 2.367 902 Y HA 0.510 5.063 4.550 0.006 0.000 0.342 902 Y C 0.063 175.957 175.900 -0.011 0.000 0.979 902 Y CA 0.096 58.193 58.100 -0.004 0.000 1.161 902 Y CB 1.005 39.464 38.460 -0.001 0.000 1.155 902 Y HN 0.500 nan 8.280 nan 0.000 0.503 903 L N 1.653 122.933 121.223 0.094 0.000 2.342 903 L HA 0.529 4.873 4.340 0.008 0.000 0.271 903 L C 1.180 178.084 176.870 0.055 0.000 1.008 903 L CA -0.669 54.204 54.840 0.056 0.000 0.818 903 L CB 2.069 44.141 42.059 0.021 0.000 1.296 903 L HN 0.791 nan 8.230 nan 0.000 0.427 904 G N 0.195 109.019 108.800 0.040 0.000 2.623 904 G HA2 0.063 4.028 3.960 0.008 0.000 0.214 904 G HA3 0.063 4.028 3.960 0.008 0.000 0.214 904 G C 0.411 175.325 174.900 0.023 0.000 1.138 904 G CA 0.750 45.869 45.100 0.032 0.000 0.794 904 G HN 0.585 nan 8.290 nan 0.000 0.535 905 S N -0.669 115.043 115.700 0.020 0.000 2.596 905 S HA 0.414 4.889 4.470 0.008 0.000 0.270 905 S C -1.174 173.435 174.600 0.015 0.000 1.155 905 S CA -1.009 57.200 58.200 0.015 0.000 0.827 905 S CB 1.297 64.504 63.200 0.013 0.000 1.130 905 S HN -0.005 nan 8.310 nan 0.000 0.467 906 N N 2.162 120.870 118.700 0.014 0.000 2.458 906 N HA 0.301 5.045 4.740 0.008 0.000 0.258 906 N C -2.498 173.026 175.510 0.023 0.000 1.219 906 N CA -0.534 52.527 53.050 0.017 0.000 0.902 906 N CB -0.505 37.990 38.487 0.014 0.000 1.076 906 N HN 0.523 nan 8.380 nan 0.000 0.455 907 P HA 0.053 nan 4.420 nan 0.000 0.264 907 P C -0.162 177.164 177.300 0.043 0.000 1.179 907 P CA 0.396 63.516 63.100 0.034 0.000 0.763 907 P CB 0.510 32.237 31.700 0.045 0.000 0.806 908 I N 2.477 123.070 120.570 0.037 0.000 2.321 908 I HA 0.210 4.384 4.170 0.008 0.000 0.291 908 I C -0.229 175.918 176.117 0.049 0.000 0.998 908 I CA -0.838 60.487 61.300 0.042 0.000 1.227 908 I CB 1.409 39.426 38.000 0.028 0.000 1.368 908 I HN -0.023 nan 8.210 nan 0.000 0.466 909 V N 5.090 125.045 119.914 0.068 0.000 2.435 909 V HA 0.607 4.732 4.120 0.008 0.000 0.290 909 V C 0.083 176.209 176.094 0.053 0.000 1.030 909 V CA -0.298 62.044 62.300 0.069 0.000 0.881 909 V CB 1.664 33.550 31.823 0.104 0.000 0.983 909 V HN 0.836 nan 8.190 nan 0.000 0.445 910 T N 2.502 117.077 114.554 0.036 0.000 2.853 910 T HA 0.657 5.011 4.350 0.008 0.000 0.311 910 T C 0.386 175.095 174.700 0.015 0.000 1.307 910 T CA 0.326 62.440 62.100 0.023 0.000 1.019 910 T CB 2.085 70.964 68.868 0.018 0.000 1.264 910 T HN 0.737 nan 8.240 nan 0.000 0.497 911 A N 2.402 125.226 122.820 0.007 0.000 2.197 911 A HA 0.396 4.721 4.320 0.008 0.000 0.210 911 A C 0.938 178.522 177.584 0.001 0.000 1.180 911 A CA 0.800 52.838 52.037 0.002 0.000 0.846 911 A CB -0.858 18.139 19.000 -0.006 0.000 0.884 911 A HN 1.251 nan 8.150 nan 0.000 0.487 912 N N -0.977 117.723 118.700 0.001 0.000 2.642 912 N HA -0.235 4.510 4.740 0.008 0.000 0.269 912 N C 0.958 176.466 175.510 -0.003 0.000 1.073 912 N CA 0.584 53.633 53.050 -0.001 0.000 0.748 912 N CB -1.133 37.353 38.487 -0.002 0.000 0.894 912 N HN 1.358 nan 8.380 nan 0.000 0.548 913 G N 0.386 109.184 108.800 -0.004 0.000 2.458 913 G HA2 -0.364 3.600 3.960 0.008 0.000 0.237 913 G HA3 -0.364 3.600 3.960 0.008 0.000 0.237 913 G C -0.024 174.873 174.900 -0.006 0.000 1.113 913 G CA 0.647 45.744 45.100 -0.005 0.000 0.655 913 G HN 0.674 nan 8.290 nan 0.000 0.513 914 E N 0.929 121.126 120.200 -0.005 0.000 2.534 914 E HA 0.316 4.671 4.350 0.008 0.000 0.264 914 E C 0.584 177.178 176.600 -0.011 0.000 0.981 914 E CA 0.330 56.726 56.400 -0.007 0.000 0.948 914 E CB 0.365 30.062 29.700 -0.005 0.000 0.934 914 E HN 0.254 nan 8.360 nan 0.000 0.459 915 R N 1.894 122.386 120.500 -0.013 0.000 2.711 915 R HA 0.310 4.655 4.340 0.008 0.000 0.284 915 R C -0.661 175.625 176.300 -0.022 0.000 0.968 915 R CA -0.583 55.507 56.100 -0.017 0.000 0.924 915 R CB 1.054 31.345 30.300 -0.015 0.000 1.162 915 R HN 0.334 nan 8.270 nan 0.000 0.465 916 K N 0.285 120.668 120.400 -0.028 0.000 2.177 916 K HA 0.418 4.743 4.320 0.008 0.000 0.238 916 K C 0.072 176.650 176.600 -0.037 0.000 1.015 916 K CA -0.823 55.442 56.287 -0.037 0.000 0.922 916 K CB 0.671 33.142 32.500 -0.047 0.000 1.127 916 K HN 0.750 nan 8.250 nan 0.000 0.469 917 T N -1.717 112.810 114.554 -0.044 0.000 2.667 917 T HA -0.019 4.336 4.350 0.008 0.000 0.305 917 T C 0.338 175.011 174.700 -0.046 0.000 1.022 917 T CA -0.627 61.447 62.100 -0.044 0.000 0.995 917 T CB 0.384 69.221 68.868 -0.051 0.000 1.026 917 T HN 0.506 nan 8.240 nan 0.000 0.527 918 E N 1.880 122.055 120.200 -0.042 0.000 2.351 918 E HA 0.145 4.500 4.350 0.008 0.000 0.266 918 E C -2.024 174.545 176.600 -0.052 0.000 1.031 918 E CA -1.604 54.772 56.400 -0.040 0.000 0.911 918 E CB 0.036 29.717 29.700 -0.032 0.000 0.986 918 E HN 0.388 nan 8.360 nan 0.000 0.446 919 P HA -0.096 nan 4.420 nan 0.000 0.264 919 P C -1.148 176.113 177.300 -0.064 0.000 1.173 919 P CA 0.177 63.239 63.100 -0.064 0.000 0.761 919 P CB 0.524 32.196 31.700 -0.046 0.000 0.794 920 V N 3.334 123.192 119.914 -0.093 0.000 2.808 920 V HA 0.217 4.341 4.120 0.008 0.000 0.308 920 V C 0.144 176.175 176.094 -0.105 0.000 1.099 920 V CA -0.921 61.323 62.300 -0.092 0.000 0.920 920 V CB 2.414 34.170 31.823 -0.112 0.000 1.014 920 V HN 0.515 nan 8.190 nan 0.000 0.425 921 V N 2.049 121.942 119.914 -0.036 0.000 3.139 921 V HA 0.333 4.457 4.120 0.008 0.000 0.307 921 V C 0.009 176.101 176.094 -0.003 0.000 1.095 921 V CA -0.116 62.208 62.300 0.039 0.000 1.160 921 V CB 0.014 31.878 31.823 0.068 0.000 1.003 921 V HN 0.573 nan 8.190 nan 0.000 0.489 922 F N 2.795 122.713 119.950 -0.053 0.000 2.487 922 F HA 0.229 4.760 4.527 0.006 0.000 0.364 922 F C 1.038 176.848 175.800 0.016 0.000 1.126 922 F CA -0.194 57.764 58.000 -0.070 0.000 1.135 922 F CB -0.198 38.773 39.000 -0.048 0.000 1.127 922 F HN 0.876 nan 8.300 nan 0.000 0.559 923 D N 1.520 121.984 120.400 0.106 0.000 2.472 923 D HA -0.069 4.576 4.640 0.008 0.000 0.237 923 D C 0.600 177.036 176.300 0.227 0.000 1.141 923 D CA -0.263 53.821 54.000 0.140 0.000 0.875 923 D CB 0.766 41.629 40.800 0.105 0.000 1.192 923 D HN 0.383 nan 8.370 nan 0.000 0.450 924 D N 1.963 122.473 120.400 0.183 0.000 2.158 924 D HA -0.215 4.429 4.640 0.008 0.000 0.197 924 D C 2.120 178.551 176.300 0.218 0.000 0.995 924 D CA 1.822 55.937 54.000 0.191 0.000 0.846 924 D CB -0.544 40.338 40.800 0.137 0.000 0.941 924 D HN 0.627 nan 8.370 nan 0.000 0.456 925 A N 0.163 123.107 122.820 0.207 0.000 1.940 925 A HA -0.188 4.137 4.320 0.008 0.000 0.219 925 A C 2.097 179.832 177.584 0.252 0.000 1.176 925 A CA 1.073 53.238 52.037 0.212 0.000 0.631 925 A CB -0.954 18.159 19.000 0.188 0.000 0.814 925 A HN 0.284 nan 8.150 nan 0.000 0.446 926 F N 0.182 120.220 119.950 0.147 0.000 2.206 926 F HA -0.073 4.459 4.527 0.008 0.000 0.298 926 F C 1.814 177.728 175.800 0.190 0.000 1.090 926 F CA 0.996 59.079 58.000 0.138 0.000 1.323 926 F CB 0.010 39.052 39.000 0.070 0.000 1.028 926 F HN 0.077 nan 8.300 nan 0.000 0.492 927 L N 0.372 121.847 121.223 0.420 0.000 2.056 927 L HA -0.211 4.133 4.340 0.008 0.000 0.207 927 L C 2.125 179.162 176.870 0.279 0.000 1.078 927 L CA 1.657 56.740 54.840 0.406 0.000 0.749 927 L CB -1.667 40.639 42.059 0.411 0.000 0.901 927 L HN 0.162 nan 8.230 nan 0.000 0.433 928 D N 0.206 120.735 120.400 0.216 0.000 2.149 928 D HA -0.209 4.435 4.640 0.008 0.000 0.194 928 D C 2.169 178.468 176.300 -0.002 0.000 1.001 928 D CA 1.653 55.759 54.000 0.176 0.000 0.849 928 D CB 0.033 40.959 40.800 0.209 0.000 0.939 928 D HN 0.322 nan 8.370 nan 0.000 0.449 929 A N 0.988 123.662 122.820 -0.243 0.000 1.873 929 A HA -0.164 4.161 4.320 0.008 0.000 0.215 929 A C 2.152 179.423 177.584 -0.521 0.000 1.186 929 A CA 1.061 52.587 52.037 -0.852 0.000 0.616 929 A CB -1.296 17.255 19.000 -0.748 0.000 0.823 929 A HN 0.425 nan 8.150 nan 0.000 0.442 930 W N 1.007 121.974 121.300 -0.555 0.000 2.364 930 W HA -0.168 4.496 4.660 0.008 0.000 0.281 930 W C 1.940 178.083 176.519 -0.626 0.000 1.219 930 W CA 1.313 58.342 57.345 -0.528 0.000 1.220 930 W CB -0.270 28.972 29.460 -0.363 0.000 1.127 930 W HN 0.405 nan 8.180 nan 0.000 0.556 931 G N 0.042 108.523 108.800 -0.532 0.000 2.470 931 G HA2 -0.277 3.688 3.960 0.008 0.000 0.220 931 G HA3 -0.277 3.688 3.960 0.008 0.000 0.220 931 G C 1.015 175.697 174.900 -0.362 0.000 1.121 931 G CA 1.075 45.855 45.100 -0.534 0.000 0.766 931 G HN 0.178 nan 8.290 nan 0.000 0.553 932 D N -0.024 120.167 120.400 -0.349 0.000 2.349 932 D HA 0.069 4.713 4.640 0.008 0.000 0.215 932 D C 1.133 177.266 176.300 -0.278 0.000 1.016 932 D CA -0.035 53.832 54.000 -0.221 0.000 0.870 932 D CB 0.424 41.137 40.800 -0.146 0.000 0.917 932 D HN 0.082 nan 8.370 nan 0.000 0.524 933 V N 1.496 121.040 119.914 -0.617 0.000 2.740 933 V HA -0.020 4.104 4.120 0.008 0.000 0.303 933 V C 0.536 176.294 176.094 -0.560 0.000 1.054 933 V CA 0.167 61.993 62.300 -0.791 0.000 1.106 933 V CB 0.591 31.528 31.823 -1.477 0.000 0.957 933 V HN 0.177 nan 8.190 nan 0.000 0.486 934 H N 3.321 121.971 119.070 -0.700 0.000 2.459 934 H HA 0.395 4.955 4.556 0.007 0.000 0.332 934 H C -1.387 173.604 175.328 -0.561 0.000 1.094 934 H CA -0.594 55.148 56.048 -0.511 0.000 1.224 934 H CB 1.419 31.000 29.762 -0.301 0.000 1.449 934 H HN 0.560 nan 8.280 nan 0.000 0.484 935 Y N 4.027 124.290 120.300 -0.061 0.000 2.353 935 Y HA 0.240 4.794 4.550 0.007 0.000 0.340 935 Y C 0.696 176.592 175.900 -0.007 0.000 0.972 935 Y CA -0.683 57.403 58.100 -0.024 0.000 1.157 935 Y CB 0.573 39.018 38.460 -0.024 0.000 1.157 935 Y HN 0.399 nan 8.280 nan 0.000 0.495 936 I N 0.020 120.702 120.570 0.186 0.000 3.002 936 I HA 0.675 4.850 4.170 0.008 0.000 0.310 936 I C -0.945 175.320 176.117 0.247 0.000 1.087 936 I CA -1.439 59.956 61.300 0.158 0.000 1.017 936 I CB 2.534 40.611 38.000 0.127 0.000 1.226 936 I HN 0.417 nan 8.210 nan 0.000 0.443 937 M N 3.181 122.911 119.600 0.216 0.000 2.404 937 M HA 0.532 5.016 4.480 0.008 0.000 0.338 937 M C -1.044 175.395 176.300 0.231 0.000 1.150 937 M CA -0.591 54.874 55.300 0.275 0.000 1.016 937 M CB 1.898 34.633 32.600 0.226 0.000 1.672 937 M HN 0.721 nan 8.290 nan 0.000 0.448 938 Y N -0.463 119.869 120.300 0.054 0.000 2.840 938 Y HA 0.748 5.301 4.550 0.007 0.000 0.324 938 Y C -1.740 174.104 175.900 -0.094 0.000 1.378 938 Y CA -1.118 56.942 58.100 -0.067 0.000 1.077 938 Y CB 1.458 39.809 38.460 -0.182 0.000 1.361 938 Y HN 0.652 nan 8.280 nan 0.000 0.459 939 Q N -0.275 119.554 119.800 0.049 0.000 2.511 939 Q HA 0.351 4.696 4.340 0.008 0.000 0.289 939 Q C -2.197 173.769 176.000 -0.055 0.000 1.021 939 Q CA -0.768 55.011 55.803 -0.040 0.000 0.785 939 Q CB 2.916 31.680 28.738 0.043 0.000 1.472 939 Q HN 0.731 nan 8.270 nan 0.000 0.411 940 W N 2.026 123.426 121.300 0.166 0.000 2.351 940 W HA 0.325 4.989 4.660 0.007 0.000 0.311 940 W C 1.002 177.568 176.519 0.079 0.000 1.168 940 W CA -0.489 56.922 57.345 0.109 0.000 1.200 940 W CB 0.537 30.032 29.460 0.058 0.000 1.221 940 W HN 0.601 nan 8.180 nan 0.000 0.519 941 L N 1.660 123.052 121.223 0.281 0.000 2.043 941 L HA -0.280 4.064 4.340 0.008 0.000 0.212 941 L C 1.672 178.641 176.870 0.166 0.000 1.075 941 L CA 1.480 56.425 54.840 0.175 0.000 0.752 941 L CB -0.524 41.616 42.059 0.136 0.000 0.891 941 L HN 0.484 nan 8.230 nan 0.000 0.432 942 D N 0.030 120.542 120.400 0.187 0.000 2.106 942 D HA -0.197 4.447 4.640 0.008 0.000 0.191 942 D C 2.208 178.583 176.300 0.125 0.000 0.997 942 D CA 1.672 55.746 54.000 0.123 0.000 0.834 942 D CB -0.067 40.779 40.800 0.078 0.000 0.956 942 D HN 0.339 nan 8.370 nan 0.000 0.448 943 A N 0.022 122.953 122.820 0.186 0.000 1.865 943 A HA -0.168 4.157 4.320 0.008 0.000 0.217 943 A C 2.458 180.119 177.584 0.127 0.000 1.191 943 A CA 1.499 53.636 52.037 0.167 0.000 0.623 943 A CB -0.973 18.181 19.000 0.256 0.000 0.826 943 A HN 0.160 nan 8.150 nan 0.000 0.444 944 V N 0.208 120.202 119.914 0.133 0.000 2.469 944 V HA -0.331 3.793 4.120 0.008 0.000 0.251 944 V C 2.701 178.839 176.094 0.073 0.000 1.064 944 V CA 2.336 64.692 62.300 0.094 0.000 1.066 944 V CB -0.805 31.070 31.823 0.088 0.000 0.667 944 V HN 0.758 nan 8.190 nan 0.000 0.461 945 Q N -0.902 118.944 119.800 0.077 0.000 2.181 945 Q HA -0.219 4.126 4.340 0.008 0.000 0.205 945 Q C 1.940 177.970 176.000 0.050 0.000 0.980 945 Q CA 1.490 57.328 55.803 0.059 0.000 0.862 945 Q CB 0.032 28.805 28.738 0.058 0.000 0.905 945 Q HN 0.483 nan 8.270 nan 0.000 0.429 946 L N -0.153 121.103 121.223 0.054 0.000 2.375 946 L HA 0.199 4.543 4.340 0.008 0.000 0.215 946 L C 0.764 177.660 176.870 0.042 0.000 1.108 946 L CA 1.112 55.979 54.840 0.045 0.000 0.830 946 L CB -0.008 42.078 42.059 0.046 0.000 0.959 946 L HN 0.021 nan 8.230 nan 0.000 0.457 952 R N 1.279 121.800 120.500 0.036 0.000 2.590 952 R HA 0.403 4.747 4.340 0.008 0.000 0.274 952 R C -0.242 175.977 176.300 -0.135 0.000 1.061 952 R CA 0.213 56.257 56.100 -0.093 0.000 1.081 952 R CB 0.448 30.634 30.300 -0.191 0.000 0.984 952 R HN 0.637 nan 8.270 nan 0.000 0.448 953 I N 2.641 123.053 120.570 -0.263 0.000 2.440 953 I HA 0.196 4.370 4.170 0.008 0.000 0.294 953 I C -0.007 175.710 176.117 -0.667 0.000 0.995 953 I CA -0.516 60.603 61.300 -0.302 0.000 1.306 953 I CB 1.031 38.931 38.000 -0.167 0.000 1.407 953 I HN 0.484 nan 8.210 nan 0.000 0.501 954 H N 4.482 123.100 119.070 -0.753 0.000 2.670 954 H HA 0.596 5.156 4.556 0.007 0.000 0.361 954 H C -1.075 173.891 175.328 -0.602 0.000 1.169 954 H CA -0.451 55.089 56.048 -0.846 0.000 1.198 954 H CB 1.448 30.644 29.762 -0.943 0.000 1.700 954 H HN 0.230 nan 8.280 nan 0.000 0.542 955 F N 0.316 120.239 119.950 -0.046 0.000 2.480 955 F HA 0.734 5.266 4.527 0.007 0.000 0.329 955 F C 0.887 176.833 175.800 0.244 0.000 1.091 955 F CA -0.618 57.434 58.000 0.088 0.000 0.972 955 F CB 1.608 40.655 39.000 0.078 0.000 1.150 955 F HN 0.767 nan 8.300 nan 0.000 0.467 956 G N 0.150 109.247 108.800 0.495 0.000 2.323 956 G HA2 0.497 4.461 3.960 0.008 0.000 0.291 956 G HA3 0.497 4.461 3.960 0.008 0.000 0.291 956 G C -2.141 172.909 174.900 0.249 0.000 1.278 956 G CA -0.307 45.023 45.100 0.383 0.000 0.860 956 G HN 0.988 nan 8.290 nan 0.000 0.504 957 V N -1.499 118.481 119.914 0.109 0.000 2.483 957 V HA 0.705 4.830 4.120 0.008 0.000 0.297 957 V C -0.074 175.953 176.094 -0.111 0.000 1.027 957 V CA -1.318 60.950 62.300 -0.053 0.000 0.855 957 V CB 1.454 33.180 31.823 -0.162 0.000 0.995 957 V HN 0.748 nan 8.190 nan 0.000 0.424 958 I N 4.259 124.726 120.570 -0.171 0.000 2.662 958 I HA 0.152 4.327 4.170 0.008 0.000 0.285 958 I C 1.830 177.836 176.117 -0.185 0.000 1.161 958 I CA 0.938 62.121 61.300 -0.195 0.000 1.415 958 I CB 0.369 38.237 38.000 -0.220 0.000 1.385 958 I HN 0.957 nan 8.210 nan 0.000 0.552 959 A N 5.954 128.707 122.820 -0.112 0.000 1.892 959 A HA -0.267 4.058 4.320 0.008 0.000 0.218 959 A C 2.073 179.532 177.584 -0.209 0.000 1.188 959 A CA 1.759 53.751 52.037 -0.075 0.000 0.631 959 A CB -0.461 18.591 19.000 0.088 0.000 0.822 959 A HN 0.728 nan 8.150 nan 0.000 0.447 960 Q N -0.757 118.900 119.800 -0.239 0.000 2.124 960 Q HA -0.221 4.124 4.340 0.008 0.000 0.202 960 Q C 2.164 177.966 176.000 -0.330 0.000 0.977 960 Q CA 2.147 57.752 55.803 -0.330 0.000 0.850 960 Q CB -0.345 28.238 28.738 -0.259 0.000 0.901 960 Q HN 0.773 nan 8.270 nan 0.000 0.429 961 Q N -0.063 119.548 119.800 -0.315 0.000 2.061 961 Q HA -0.158 4.186 4.340 0.008 0.000 0.204 961 Q C 1.539 177.271 176.000 -0.446 0.000 0.984 961 Q CA 1.946 57.528 55.803 -0.369 0.000 0.846 961 Q CB -0.445 28.069 28.738 -0.374 0.000 0.902 961 Q HN 0.489 nan 8.270 nan 0.000 0.421 962 I N 0.290 120.569 120.570 -0.485 0.000 2.394 962 I HA -0.127 4.048 4.170 0.008 0.000 0.251 962 I C 2.586 178.251 176.117 -0.755 0.000 1.136 962 I CA 1.203 62.089 61.300 -0.689 0.000 1.425 962 I CB -0.477 37.144 38.000 -0.631 0.000 1.079 962 I HN 0.240 nan 8.210 nan 0.000 0.425 963 R N 0.581 120.788 120.500 -0.487 0.000 2.062 963 R HA -0.155 4.190 4.340 0.008 0.000 0.229 963 R C 1.795 177.955 176.300 -0.233 0.000 1.128 963 R CA 1.572 57.466 56.100 -0.343 0.000 0.960 963 R CB -0.191 29.799 30.300 -0.517 0.000 0.855 963 R HN 0.232 nan 8.270 nan 0.000 0.432 964 D N 0.028 120.267 120.400 -0.268 0.000 2.182 964 D HA -0.130 4.514 4.640 0.008 0.000 0.201 964 D C 1.851 178.073 176.300 -0.130 0.000 0.986 964 D CA 1.031 54.920 54.000 -0.186 0.000 0.847 964 D CB 0.056 40.732 40.800 -0.207 0.000 0.942 964 D HN 0.116 nan 8.370 nan 0.000 0.467 965 V N 0.618 120.406 119.914 -0.210 0.000 2.379 965 V HA -0.181 3.943 4.120 0.008 0.000 0.245 965 V C 2.123 178.247 176.094 0.050 0.000 1.044 965 V CA 0.911 63.125 62.300 -0.145 0.000 1.036 965 V CB -0.464 31.137 31.823 -0.371 0.000 0.664 965 V HN 0.053 nan 8.190 nan 0.000 0.453 966 F N -0.009 119.902 119.950 -0.066 0.000 2.202 966 F HA -0.117 4.414 4.527 0.006 0.000 0.301 966 F C 2.095 177.926 175.800 0.052 0.000 1.082 966 F CA 1.004 59.011 58.000 0.012 0.000 1.313 966 F CB -0.774 38.265 39.000 0.065 0.000 1.024 966 F HN 0.138 nan 8.300 nan 0.000 0.495 967 I N -0.836 119.853 120.570 0.199 0.000 2.339 967 I HA -0.154 4.021 4.170 0.008 0.000 0.245 967 I C 2.564 178.738 176.117 0.095 0.000 1.096 967 I CA 0.961 62.328 61.300 0.112 0.000 1.408 967 I CB -0.744 37.278 38.000 0.037 0.000 1.092 967 I HN -0.016 nan 8.210 nan 0.000 0.423 968 A N 0.190 123.065 122.820 0.090 0.000 1.986 968 A HA -0.263 4.062 4.320 0.008 0.000 0.220 968 A C 1.704 179.287 177.584 -0.002 0.000 1.171 968 A CA 1.906 53.967 52.037 0.040 0.000 0.640 968 A CB -0.957 18.068 19.000 0.042 0.000 0.811 968 A HN 0.514 nan 8.150 nan 0.000 0.451 969 H N -1.733 117.359 119.070 0.036 0.000 2.517 969 H HA 0.388 4.949 4.556 0.008 0.000 0.282 969 H C 1.472 176.838 175.328 0.065 0.000 1.023 969 H CA 0.271 56.348 56.048 0.048 0.000 1.169 969 H CB 0.043 29.837 29.762 0.052 0.000 1.454 969 H HN 0.571 nan 8.280 nan 0.000 0.556 970 G N 0.639 109.523 108.800 0.140 0.000 2.155 970 G HA2 -0.312 3.652 3.960 0.008 0.000 0.257 970 G HA3 -0.312 3.652 3.960 0.008 0.000 0.257 970 G C 1.038 176.005 174.900 0.112 0.000 0.983 970 G CA 0.637 45.797 45.100 0.099 0.000 0.676 970 G HN 0.464 nan 8.290 nan 0.000 0.528 971 L N -1.247 120.067 121.223 0.152 0.000 2.341 971 L HA 0.414 4.759 4.340 0.008 0.000 0.214 971 L C 1.449 178.356 176.870 0.061 0.000 1.115 971 L CA 0.943 55.860 54.840 0.128 0.000 0.820 971 L CB 0.079 42.228 42.059 0.151 0.000 0.944 971 L HN 0.525 nan 8.230 nan 0.000 0.452 972 M N -0.326 119.327 119.600 0.088 0.000 2.324 972 M HA 0.320 4.805 4.480 0.008 0.000 0.288 972 M C -1.691 174.650 176.300 0.068 0.000 1.097 972 M CA -0.708 54.635 55.300 0.073 0.000 0.928 972 M CB 2.469 35.148 32.600 0.132 0.000 1.648 972 M HN -0.224 nan 8.290 nan 0.000 0.460 973 D N 3.531 123.958 120.400 0.045 0.000 2.372 973 D HA 0.137 4.782 4.640 0.008 0.000 0.243 973 D C -0.119 176.204 176.300 0.038 0.000 1.121 973 D CA 0.404 54.424 54.000 0.034 0.000 0.898 973 D CB 0.961 41.773 40.800 0.019 0.000 1.202 973 D HN 0.584 nan 8.370 nan 0.000 0.428 977 T N 3.352 117.866 114.554 -0.066 0.000 2.770 977 T HA 0.131 4.485 4.350 0.008 0.000 0.258 977 T C 0.501 175.119 174.700 -0.137 0.000 1.039 977 T CA 0.889 62.887 62.100 -0.170 0.000 1.143 977 T CB -0.514 68.290 68.868 -0.108 0.000 0.866 977 T HN 0.433 nan 8.240 nan 0.000 0.428 978 N N -0.166 118.510 118.700 -0.040 0.000 2.476 978 N HA 0.452 5.197 4.740 0.008 0.000 0.275 978 N C -1.243 174.297 175.510 0.049 0.000 1.190 978 N CA -0.501 52.547 53.050 -0.002 0.000 0.977 978 N CB 1.448 39.929 38.487 -0.011 0.000 1.200 978 N HN 0.280 nan 8.380 nan 0.000 0.515 979 C N 0.663 120.003 119.300 0.067 0.000 2.547 979 C HA 0.371 4.836 4.460 0.008 0.000 0.313 979 C C 1.556 176.526 174.990 -0.033 0.000 1.191 979 C CA -0.471 58.601 59.018 0.089 0.000 1.474 979 C CB 1.218 29.112 27.740 0.256 0.000 2.081 979 C HN 0.836 nan 8.230 nan 0.000 0.476 980 R N 1.617 122.003 120.500 -0.190 0.000 2.081 980 R HA 0.059 4.404 4.340 0.008 0.000 0.235 980 R C -0.469 175.546 176.300 -0.475 0.000 1.131 980 R CA 1.518 57.350 56.100 -0.446 0.000 0.960 980 R CB -0.305 29.515 30.300 -0.800 0.000 0.856 980 R HN 0.756 nan 8.270 nan 0.000 0.436 981 Y N -1.218 119.070 120.300 -0.020 0.000 2.341 981 Y HA 0.409 4.962 4.550 0.006 0.000 0.337 981 Y C 0.954 176.925 175.900 0.120 0.000 1.014 981 Y CA -0.823 57.288 58.100 0.018 0.000 1.111 981 Y CB 1.554 40.030 38.460 0.027 0.000 1.194 981 Y HN -0.045 nan 8.280 nan 0.000 0.462 982 A N 2.187 125.149 122.820 0.236 0.000 2.119 982 A HA -0.076 4.248 4.320 0.008 0.000 0.217 982 A C 2.108 179.843 177.584 0.252 0.000 1.153 982 A CA 1.301 53.456 52.037 0.197 0.000 0.692 982 A CB -0.598 18.478 19.000 0.127 0.000 0.799 982 A HN 0.751 nan 8.150 nan 0.000 0.458 983 V N -0.936 119.167 119.914 0.315 0.000 2.469 983 V HA -0.051 4.073 4.120 0.008 0.000 0.251 983 V C 0.813 177.127 176.094 0.366 0.000 1.064 983 V CA 1.645 64.144 62.300 0.331 0.000 1.066 983 V CB -0.318 31.733 31.823 0.380 0.000 0.667 983 V HN 0.455 nan 8.190 nan 0.000 0.461 984 L N 0.793 122.294 121.223 0.463 0.000 2.276 984 L HA 0.493 4.838 4.340 0.008 0.000 0.286 984 L C -0.772 176.364 176.870 0.444 0.000 1.024 984 L CA -0.048 55.082 54.840 0.483 0.000 0.826 984 L CB 0.664 43.108 42.059 0.643 0.000 1.211 984 L HN 0.177 nan 8.230 nan 0.000 0.422 985 C N 4.873 124.389 119.300 0.360 0.000 2.301 985 C HA 0.407 4.871 4.460 0.008 0.000 0.323 985 C C -0.540 174.530 174.990 0.133 0.000 1.265 985 C CA -0.902 58.255 59.018 0.232 0.000 1.503 985 C CB 0.309 28.139 27.740 0.150 0.000 2.195 985 C HN 0.703 nan 8.230 nan 0.000 0.477 986 Y N 3.244 123.420 120.300 -0.207 0.000 2.334 986 Y HA 0.607 5.162 4.550 0.008 0.000 0.328 986 Y C -0.136 175.559 175.900 -0.341 0.000 1.130 986 Y CA 0.285 58.007 58.100 -0.630 0.000 1.163 986 Y CB 0.603 38.234 38.460 -1.382 0.000 1.207 986 Y HN 0.622 nan 8.280 nan 0.000 0.471 987 D N 3.703 123.470 120.400 -1.055 0.000 2.645 987 D HA 0.270 4.915 4.640 0.008 0.000 0.228 987 D C -1.701 174.100 176.300 -0.832 0.000 1.148 987 D CA -0.727 52.879 54.000 -0.657 0.000 0.860 987 D CB 2.258 42.908 40.800 -0.249 0.000 1.548 987 D HN 0.443 nan 8.370 nan 0.000 0.460 988 K N 1.612 121.779 120.400 -0.390 0.000 2.545 988 K HA 0.372 4.697 4.320 0.008 0.000 0.252 988 K C -1.738 174.789 176.600 -0.122 0.000 0.948 988 K CA -0.646 55.456 56.287 -0.307 0.000 0.827 988 K CB 0.555 32.980 32.500 -0.125 0.000 1.128 988 K HN 0.402 nan 8.250 nan 0.000 0.429 989 Y N 1.806 122.046 120.300 -0.100 0.000 2.468 989 Y HA 0.748 5.304 4.550 0.009 0.000 0.342 989 Y C -2.613 173.297 175.900 0.017 0.000 1.021 989 Y CA -3.246 54.833 58.100 -0.035 0.000 1.079 989 Y CB 0.916 39.356 38.460 -0.034 0.000 1.226 989 Y HN 0.426 nan 8.280 nan 0.000 0.460 990 P HA 0.241 nan 4.420 nan 0.000 0.277 990 P C -1.000 176.410 177.300 0.183 0.000 1.276 990 P CA -0.723 62.443 63.100 0.110 0.000 0.788 990 P CB 0.561 32.301 31.700 0.067 0.000 1.114 991 R N -0.005 120.531 120.500 0.061 0.000 2.500 991 R HA 0.604 4.949 4.340 0.008 0.000 0.275 991 R C -0.162 176.031 176.300 -0.179 0.000 1.051 991 R CA -0.647 55.437 56.100 -0.026 0.000 1.088 991 R CB 0.367 30.655 30.300 -0.020 0.000 1.063 991 R HN 0.407 nan 8.270 nan 0.000 0.511 992 M N 3.323 122.642 119.600 -0.468 0.000 2.066 992 M HA 0.223 4.708 4.480 0.008 0.000 0.340 992 M C -0.914 175.247 176.300 -0.232 0.000 1.053 992 M CA -0.300 54.762 55.300 -0.397 0.000 0.983 992 M CB 1.620 33.846 32.600 -0.623 0.000 1.520 992 M HN 0.997 nan 8.290 nan 0.000 0.428 993 T N 0.719 115.198 114.554 -0.125 0.000 2.943 993 T HA 0.679 5.033 4.350 0.008 0.000 0.284 993 T C -0.995 173.684 174.700 -0.036 0.000 1.015 993 T CA -0.534 61.528 62.100 -0.063 0.000 1.042 993 T CB 1.782 70.631 68.868 -0.032 0.000 1.055 993 T HN 0.711 nan 8.240 nan 0.000 0.500 994 D N -0.077 120.328 120.400 0.010 0.000 2.736 994 D HA 0.366 5.010 4.640 0.008 0.000 0.223 994 D C -1.230 175.136 176.300 0.110 0.000 1.231 994 D CA -0.278 53.759 54.000 0.062 0.000 0.818 994 D CB 2.434 43.272 40.800 0.063 0.000 1.587 994 D HN 0.746 nan 8.370 nan 0.000 0.463 995 T N 1.533 116.193 114.554 0.176 0.000 2.738 995 T HA 0.580 4.935 4.350 0.008 0.000 0.298 995 T C -0.757 174.122 174.700 0.298 0.000 0.962 995 T CA -0.349 61.872 62.100 0.201 0.000 0.972 995 T CB 0.205 69.177 68.868 0.173 0.000 0.928 995 T HN 0.210 nan 8.240 nan 0.000 0.474 996 V N 6.143 126.213 119.914 0.261 0.000 3.001 996 V HA 0.725 4.850 4.120 0.008 0.000 0.314 996 V C -0.651 175.420 176.094 -0.039 0.000 1.099 996 V CA -1.470 60.967 62.300 0.228 0.000 0.989 996 V CB 1.834 33.737 31.823 0.133 0.000 1.040 996 V HN 0.897 nan 8.190 nan 0.000 0.434 997 F N 4.066 123.720 119.950 -0.494 0.000 2.572 997 F HA 0.362 4.893 4.527 0.007 0.000 0.370 997 F C 1.235 176.804 175.800 -0.386 0.000 1.103 997 F CA 1.455 58.897 58.000 -0.930 0.000 1.286 997 F CB 1.736 40.318 39.000 -0.697 0.000 1.105 997 F HN 0.653 nan 8.300 nan 0.000 0.583 998 S N 3.973 118.977 115.700 -1.160 0.000 2.655 998 S HA 0.184 4.659 4.470 0.008 0.000 0.231 998 S C -0.357 173.777 174.600 -0.776 0.000 1.044 998 S CA 0.617 58.431 58.200 -0.644 0.000 0.910 998 S CB -0.234 62.802 63.200 -0.274 0.000 0.833 998 S HN 0.915 nan 8.310 nan 0.000 0.581 999 H N 0.377 118.643 119.070 -1.340 0.000 2.951 999 H HA 0.245 4.806 4.556 0.008 0.000 0.292 999 H C -2.173 172.886 175.328 -0.449 0.000 1.412 999 H CA -0.860 54.766 56.048 -0.704 0.000 1.206 999 H CB -0.434 29.163 29.762 -0.275 0.000 1.862 999 H HN 0.466 nan 8.280 nan 0.000 0.502 1000 N N 1.474 120.140 118.700 -0.056 0.000 2.425 1000 N HA 0.166 4.911 4.740 0.008 0.000 0.268 1000 N C -0.206 175.320 175.510 0.027 0.000 0.991 1000 N CA -0.677 52.346 53.050 -0.045 0.000 0.931 1000 N CB 2.384 40.953 38.487 0.137 0.000 1.130 1000 N HN 0.696 nan 8.380 nan 0.000 0.493 1001 E N 3.022 123.183 120.200 -0.065 0.000 2.342 1001 E HA 0.303 4.658 4.350 0.008 0.000 0.257 1001 E C -0.497 176.125 176.600 0.037 0.000 1.150 1001 E CA -0.611 55.819 56.400 0.051 0.000 0.926 1001 E CB 1.103 30.811 29.700 0.014 0.000 1.074 1001 E HN 0.485 nan 8.360 nan 0.000 0.449 1002 I N 1.556 122.145 120.570 0.032 0.000 2.359 1002 I HA 0.202 4.377 4.170 0.008 0.000 0.294 1002 I C -0.675 175.420 176.117 -0.038 0.000 0.987 1002 I CA -1.139 60.165 61.300 0.006 0.000 1.225 1002 I CB 1.663 39.666 38.000 0.004 0.000 1.366 1002 I HN 0.318 nan 8.210 nan 0.000 0.466 1003 V N 6.196 126.061 119.914 -0.081 0.000 2.384 1003 V HA 0.248 4.372 4.120 0.008 0.000 0.287 1003 V C 0.041 175.857 176.094 -0.462 0.000 1.020 1003 V CA -0.771 61.403 62.300 -0.209 0.000 0.850 1003 V CB 1.507 33.232 31.823 -0.164 0.000 0.987 1003 V HN 0.692 nan 8.190 nan 0.000 0.436 1004 E N 4.354 124.330 120.200 -0.374 0.000 2.313 1004 E HA 0.378 4.733 4.350 0.008 0.000 0.276 1004 E C -0.899 175.408 176.600 -0.489 0.000 1.031 1004 E CA -0.451 55.738 56.400 -0.351 0.000 0.857 1004 E CB 0.788 30.401 29.700 -0.144 0.000 1.040 1004 E HN 0.651 nan 8.360 nan 0.000 0.408 1005 H N 1.356 120.428 119.070 0.003 0.000 2.589 1005 H HA 0.253 4.814 4.556 0.008 0.000 0.335 1005 H C -0.342 174.987 175.328 0.001 0.000 1.019 1005 H CA -0.654 55.395 56.048 0.001 0.000 1.213 1005 H CB 1.643 31.405 29.762 0.001 0.000 1.472 1005 H HN 0.489 nan 8.280 nan 0.000 0.508 1006 T N 0.362 114.972 114.554 0.093 0.000 2.824 1006 T HA 0.321 4.676 4.350 0.008 0.000 0.282 1006 T C -0.129 174.600 174.700 0.048 0.000 0.993 1006 T CA -1.041 61.092 62.100 0.055 0.000 0.967 1006 T CB 1.449 70.333 68.868 0.026 0.000 0.960 1006 T HN 0.512 nan 8.240 nan 0.000 0.441 1007 D N 1.965 122.387 120.400 0.037 0.000 2.423 1007 D HA 0.170 4.815 4.640 0.008 0.000 0.255 1007 D C 1.433 177.743 176.300 0.017 0.000 1.174 1007 D CA -0.833 53.181 54.000 0.025 0.000 1.008 1007 D CB 0.586 41.397 40.800 0.018 0.000 1.101 1007 D HN 0.751 nan 8.370 nan 0.000 0.516 1008 E N -0.552 119.655 120.200 0.013 0.000 2.153 1008 E HA -0.283 4.072 4.350 0.008 0.000 0.194 1008 E C 1.492 178.097 176.600 0.008 0.000 0.988 1008 E CA 0.914 57.320 56.400 0.009 0.000 0.811 1008 E CB -0.296 29.408 29.700 0.007 0.000 0.746 1008 E HN 0.690 nan 8.360 nan 0.000 0.466 1009 E N 0.724 120.929 120.200 0.008 0.000 2.110 1009 E HA -0.148 4.207 4.350 0.008 0.000 0.193 1009 E C 1.138 177.743 176.600 0.009 0.000 0.988 1009 E CA 1.301 57.706 56.400 0.008 0.000 0.804 1009 E CB -0.056 29.648 29.700 0.007 0.000 0.745 1009 E HN 0.483 nan 8.360 nan 0.000 0.458 1010 G N 0.172 108.979 108.800 0.011 0.000 2.260 1010 G HA2 -0.173 3.792 3.960 0.008 0.000 0.179 1010 G HA3 -0.173 3.792 3.960 0.008 0.000 0.179 1010 G C -0.235 174.674 174.900 0.014 0.000 1.002 1010 G CA -0.087 45.020 45.100 0.012 0.000 0.677 1010 G HN 0.139 nan 8.290 nan 0.000 0.486 1011 N N 0.411 119.120 118.700 0.016 0.000 2.492 1011 N HA 0.460 5.204 4.740 0.008 0.000 0.260 1011 N C 0.149 175.675 175.510 0.026 0.000 1.215 1011 N CA 0.222 53.283 53.050 0.018 0.000 0.923 1011 N CB 1.576 40.073 38.487 0.018 0.000 1.092 1011 N HN 0.231 nan 8.380 nan 0.000 0.448 1012 V N 0.829 120.758 119.914 0.025 0.000 2.384 1012 V HA 0.535 4.660 4.120 0.008 0.000 0.287 1012 V C 0.457 176.575 176.094 0.040 0.000 1.020 1012 V CA -0.803 61.515 62.300 0.030 0.000 0.850 1012 V CB 1.100 32.930 31.823 0.012 0.000 0.987 1012 V HN 0.838 nan 8.190 nan 0.000 0.436 1013 T N 0.869 115.467 114.554 0.074 0.000 2.924 1013 T HA 0.843 5.197 4.350 0.008 0.000 0.291 1013 T C -0.231 174.551 174.700 0.137 0.000 1.045 1013 T CA -0.431 61.727 62.100 0.098 0.000 1.015 1013 T CB 2.194 71.127 68.868 0.108 0.000 1.103 1013 T HN 0.811 nan 8.240 nan 0.000 0.496 1014 T N -1.085 113.544 114.554 0.126 0.000 2.907 1014 T HA 0.759 5.114 4.350 0.008 0.000 0.292 1014 T C -0.390 174.417 174.700 0.177 0.000 1.043 1014 T CA -0.750 61.407 62.100 0.096 0.000 1.003 1014 T CB 1.842 70.719 68.868 0.015 0.000 1.084 1014 T HN 0.877 nan 8.240 nan 0.000 0.483 1015 T N 0.132 114.808 114.554 0.203 0.000 2.841 1015 T HA 0.478 4.833 4.350 0.008 0.000 0.296 1015 T C -1.667 173.104 174.700 0.119 0.000 1.166 1015 T CA -0.690 61.524 62.100 0.189 0.000 1.007 1015 T CB 1.807 70.831 68.868 0.261 0.000 1.253 1015 T HN 0.735 nan 8.240 nan 0.000 0.511 1016 E N 2.312 122.566 120.200 0.090 0.000 2.133 1016 E HA 0.380 4.734 4.350 0.008 0.000 0.274 1016 E C -0.821 175.821 176.600 0.070 0.000 0.930 1016 E CA -0.765 55.678 56.400 0.070 0.000 0.770 1016 E CB 1.207 30.946 29.700 0.064 0.000 1.104 1016 E HN 0.410 nan 8.360 nan 0.000 0.403 1017 E N 3.391 123.625 120.200 0.057 0.000 2.199 1017 E HA 0.362 4.717 4.350 0.008 0.000 0.269 1017 E C -2.526 174.095 176.600 0.035 0.000 0.899 1017 E CA -2.509 53.923 56.400 0.054 0.000 0.772 1017 E CB 1.687 31.415 29.700 0.045 0.000 1.155 1017 E HN 0.217 nan 8.360 nan 0.000 0.408 1018 P HA 0.139 nan 4.420 nan 0.000 0.275 1018 P C -0.538 176.755 177.300 -0.011 0.000 1.228 1018 P CA -0.399 62.776 63.100 0.125 0.000 0.786 1018 P CB 0.712 32.643 31.700 0.385 0.000 0.927 1019 V N 3.867 123.580 119.914 -0.334 0.000 2.384 1019 V HA 0.320 4.444 4.120 0.008 0.000 0.287 1019 V C -0.602 175.278 176.094 -0.356 0.000 1.020 1019 V CA -0.428 61.671 62.300 -0.335 0.000 0.850 1019 V CB 0.464 31.920 31.823 -0.611 0.000 0.987 1019 V HN 0.432 nan 8.190 nan 0.000 0.436 1020 Y N 2.311 122.512 120.300 -0.165 0.000 2.360 1020 Y HA 0.599 5.154 4.550 0.007 0.000 0.337 1020 Y C 0.638 176.497 175.900 -0.068 0.000 1.039 1020 Y CA -0.295 57.749 58.100 -0.094 0.000 1.109 1020 Y CB 2.215 40.661 38.460 -0.022 0.000 1.201 1020 Y HN 0.601 nan 8.280 nan 0.000 0.458 1021 T N 2.232 116.818 114.554 0.053 0.000 2.887 1021 T HA 0.275 4.630 4.350 0.008 0.000 0.288 1021 T C -0.979 173.761 174.700 0.067 0.000 1.021 1021 T CA -0.840 61.284 62.100 0.040 0.000 1.000 1021 T CB 1.204 70.070 68.868 -0.002 0.000 1.034 1021 T HN 0.727 nan 8.240 nan 0.000 0.467 1022 E N 2.857 123.089 120.200 0.054 0.000 2.290 1022 E HA 0.508 4.862 4.350 0.008 0.000 0.277 1022 E C -1.144 175.476 176.600 0.033 0.000 1.035 1022 E CA -0.551 55.880 56.400 0.051 0.000 0.873 1022 E CB 0.579 30.302 29.700 0.039 0.000 1.029 1022 E HN 0.454 nan 8.360 nan 0.000 0.419 1023 V N 5.013 124.947 119.914 0.034 0.000 2.656 1023 V HA 0.240 4.365 4.120 0.008 0.000 0.307 1023 V C -0.341 175.757 176.094 0.006 0.000 1.051 1023 V CA -1.020 61.292 62.300 0.021 0.000 0.893 1023 V CB 1.994 33.833 31.823 0.027 0.000 0.999 1023 V HN 0.534 nan 8.190 nan 0.000 0.426 1024 V N 5.439 125.352 119.914 -0.002 0.000 2.530 1024 V HA 0.198 4.323 4.120 0.008 0.000 0.282 1024 V C 0.911 176.993 176.094 -0.019 0.000 1.048 1024 V CA 0.024 62.311 62.300 -0.021 0.000 0.997 1024 V CB 1.162 32.978 31.823 -0.011 0.000 0.987 1024 V HN 0.682 nan 8.190 nan 0.000 0.477 1025 I N 3.673 124.207 120.570 -0.060 0.000 2.556 1025 I HA 0.146 4.321 4.170 0.008 0.000 0.251 1025 I C 0.724 176.861 176.117 0.033 0.000 1.105 1025 I CA 1.146 62.428 61.300 -0.031 0.000 1.436 1025 I CB -0.773 37.191 38.000 -0.061 0.000 1.139 1025 I HN 0.973 nan 8.210 nan 0.000 0.438 1026 H N -1.474 117.603 119.070 0.012 0.000 3.046 1026 H HA 0.568 5.128 4.556 0.006 0.000 0.361 1026 H C -0.632 174.734 175.328 0.063 0.000 1.235 1026 H CA -0.891 55.174 56.048 0.029 0.000 1.146 1026 H CB 0.938 30.705 29.762 0.007 0.000 1.859 1026 H HN -0.179 nan 8.280 nan 0.000 0.548 1027 E N 0.776 121.125 120.200 0.249 0.000 2.351 1027 E HA 0.074 4.429 4.350 0.008 0.000 0.255 1027 E C 0.065 176.822 176.600 0.262 0.000 1.188 1027 E CA -0.665 55.836 56.400 0.167 0.000 0.940 1027 E CB 0.874 30.637 29.700 0.104 0.000 1.094 1027 E HN 0.804 nan 8.360 nan 0.000 0.474 1028 E N -0.279 119.986 120.200 0.107 0.000 2.485 1028 E HA 0.175 4.529 4.350 0.008 0.000 0.266 1028 E C -0.234 176.282 176.600 -0.140 0.000 1.090 1028 E CA 0.323 56.726 56.400 0.005 0.000 0.987 1028 E CB 0.352 30.028 29.700 -0.041 0.000 0.974 1028 E HN 0.544 nan 8.360 nan 0.000 0.455 1029 G N 1.721 110.161 108.800 -0.600 0.000 2.368 1029 G HA2 0.301 4.266 3.960 0.008 0.000 0.293 1029 G HA3 0.301 4.266 3.960 0.008 0.000 0.293 1029 G C -1.672 172.499 174.900 -1.215 0.000 1.467 1029 G CA -0.306 44.301 45.100 -0.823 0.000 0.804 1029 G HN 0.683 nan 8.290 nan 0.000 0.535 1030 E N -0.946 118.885 120.200 -0.615 0.000 2.410 1030 E HA 0.777 5.132 4.350 0.008 0.000 0.269 1030 E C -1.283 175.195 176.600 -0.202 0.000 0.937 1030 E CA -0.959 55.159 56.400 -0.470 0.000 0.793 1030 E CB 3.086 32.635 29.700 -0.253 0.000 1.314 1030 E HN 0.569 nan 8.360 nan 0.000 0.447 1031 E N 1.750 121.745 120.200 -0.343 0.000 2.363 1031 E HA 0.177 4.532 4.350 0.008 0.000 0.281 1031 E C -2.096 174.349 176.600 -0.258 0.000 0.953 1031 E CA -0.678 55.652 56.400 -0.117 0.000 0.778 1031 E CB 1.016 30.737 29.700 0.035 0.000 1.220 1031 E HN 0.624 nan 8.360 nan 0.000 0.431 1032 W N 1.793 123.125 121.300 0.053 0.000 2.469 1032 W HA 0.717 5.383 4.660 0.010 0.000 0.320 1032 W C 0.568 177.131 176.519 0.072 0.000 1.086 1032 W CA -0.151 57.259 57.345 0.108 0.000 1.211 1032 W CB 2.188 31.733 29.460 0.141 0.000 1.298 1032 W HN 0.657 nan 8.180 nan 0.000 0.525 1033 G N 0.780 109.766 108.800 0.310 0.000 2.680 1033 G HA2 0.715 4.679 3.960 0.008 0.000 0.290 1033 G HA3 0.715 4.679 3.960 0.008 0.000 0.290 1033 G C -1.401 173.638 174.900 0.231 0.000 1.355 1033 G CA -0.860 44.367 45.100 0.212 0.000 0.903 1033 G HN 0.722 nan 8.290 nan 0.000 0.474 1034 V N -2.335 117.685 119.914 0.177 0.000 3.126 1034 V HA 0.815 4.939 4.120 0.008 0.000 0.314 1034 V C -0.630 175.556 176.094 0.154 0.000 1.138 1034 V CA -1.557 60.850 62.300 0.178 0.000 1.034 1034 V CB 2.077 33.981 31.823 0.136 0.000 1.075 1034 V HN 0.712 nan 8.190 nan 0.000 0.442 1035 R N 2.124 122.722 120.500 0.163 0.000 2.287 1035 R HA 0.404 4.749 4.340 0.008 0.000 0.316 1035 R C -2.156 174.198 176.300 0.090 0.000 1.050 1035 R CA -1.601 54.584 56.100 0.141 0.000 0.983 1035 R CB 1.492 31.894 30.300 0.170 0.000 1.140 1035 R HN 0.568 nan 8.270 nan 0.000 0.528 1036 P HA -0.243 nan 4.420 nan 0.000 0.217 1036 P C 0.477 177.638 177.300 -0.232 0.000 1.158 1036 P CA 1.365 64.368 63.100 -0.163 0.000 0.887 1036 P CB 0.336 32.051 31.700 0.025 0.000 0.792 1037 D N -1.161 119.280 120.400 0.069 0.000 2.123 1037 D HA -0.111 4.533 4.640 0.008 0.000 0.196 1037 D C 2.250 178.645 176.300 0.159 0.000 0.992 1037 D CA 1.742 55.818 54.000 0.127 0.000 0.833 1037 D CB -1.154 39.755 40.800 0.182 0.000 0.954 1037 D HN 0.171 nan 8.370 nan 0.000 0.455 1038 G N 0.677 109.634 108.800 0.261 0.000 2.418 1038 G HA2 -0.220 3.745 3.960 0.008 0.000 0.217 1038 G HA3 -0.220 3.745 3.960 0.008 0.000 0.217 1038 G C 1.800 176.828 174.900 0.214 0.000 1.158 1038 G CA 0.391 45.697 45.100 0.343 0.000 0.771 1038 G HN 0.272 nan 8.290 nan 0.000 0.545 1039 I N -0.056 120.583 120.570 0.115 0.000 2.264 1039 I HA -0.151 4.023 4.170 0.008 0.000 0.248 1039 I C 2.253 178.478 176.117 0.180 0.000 1.111 1039 I CA 0.901 62.328 61.300 0.212 0.000 1.382 1039 I CB -0.177 37.857 38.000 0.058 0.000 1.060 1039 I HN 0.060 nan 8.210 nan 0.000 0.418 1040 F N -0.625 119.425 119.950 0.167 0.000 2.367 1040 F HA -0.032 4.498 4.527 0.006 0.000 0.298 1040 F C 2.025 177.778 175.800 -0.077 0.000 1.094 1040 F CA 0.649 58.660 58.000 0.019 0.000 1.409 1040 F CB -0.943 37.987 39.000 -0.118 0.000 1.064 1040 F HN -0.057 nan 8.300 nan 0.000 0.528 1041 F N 0.389 120.439 119.950 0.167 0.000 2.146 1041 F HA -0.086 4.443 4.527 0.004 0.000 0.298 1041 F C 2.513 178.192 175.800 -0.202 0.000 1.096 1041 F CA 1.061 59.087 58.000 0.042 0.000 1.275 1041 F CB -1.245 37.819 39.000 0.106 0.000 1.008 1041 F HN -0.055 nan 8.300 nan 0.000 0.480 1042 A N -0.469 122.276 122.820 -0.126 0.000 1.930 1042 A HA -0.202 4.123 4.320 0.008 0.000 0.217 1042 A C 2.077 179.325 177.584 -0.560 0.000 1.175 1042 A CA 1.779 53.394 52.037 -0.704 0.000 0.627 1042 A CB -0.742 17.530 19.000 -1.213 0.000 0.815 1042 A HN 0.322 nan 8.150 nan 0.000 0.443 1043 E N 0.402 120.592 120.200 -0.016 0.000 2.077 1043 E HA -0.072 4.283 4.350 0.008 0.000 0.193 1043 E C 2.004 178.730 176.600 0.211 0.000 0.989 1043 E CA 1.557 58.200 56.400 0.405 0.000 0.800 1043 E CB -0.461 29.594 29.700 0.592 0.000 0.746 1043 E HN 0.466 nan 8.360 nan 0.000 0.452 1044 A N 1.050 123.912 122.820 0.070 0.000 1.851 1044 A HA -0.138 4.187 4.320 0.008 0.000 0.216 1044 A C 2.521 180.063 177.584 -0.070 0.000 1.195 1044 A CA 2.578 54.623 52.037 0.012 0.000 0.622 1044 A CB -1.384 17.631 19.000 0.026 0.000 0.831 1044 A HN 0.415 nan 8.150 nan 0.000 0.444 1045 A N -1.493 121.165 122.820 -0.271 0.000 1.917 1045 A HA -0.169 4.155 4.320 0.008 0.000 0.219 1045 A C 2.153 179.645 177.584 -0.152 0.000 1.182 1045 A CA 1.998 53.807 52.037 -0.380 0.000 0.633 1045 A CB -0.954 17.323 19.000 -1.205 0.000 0.819 1045 A HN 0.827 nan 8.150 nan 0.000 0.448 1046 Y N 0.589 120.769 120.300 -0.199 0.000 2.049 1046 Y HA -0.285 4.270 4.550 0.007 0.000 0.277 1046 Y C 2.575 178.499 175.900 0.040 0.000 1.143 1046 Y CA 2.423 60.528 58.100 0.009 0.000 1.115 1046 Y CB -0.730 37.849 38.460 0.198 0.000 0.975 1046 Y HN 0.444 nan 8.280 nan 0.000 0.487 1047 Q N -0.149 119.603 119.800 -0.081 0.000 2.170 1047 Q HA -0.200 4.145 4.340 0.008 0.000 0.203 1047 Q C 2.331 178.242 176.000 -0.148 0.000 0.976 1047 Q CA 1.515 57.206 55.803 -0.187 0.000 0.858 1047 Q CB -0.255 28.481 28.738 -0.004 0.000 0.907 1047 Q HN 0.533 nan 8.270 nan 0.000 0.433 1048 R N 0.400 120.848 120.500 -0.086 0.000 2.127 1048 R HA -0.119 4.226 4.340 0.008 0.000 0.238 1048 R C 2.292 178.551 176.300 -0.069 0.000 1.134 1048 R CA 1.039 57.102 56.100 -0.061 0.000 0.975 1048 R CB -0.206 30.072 30.300 -0.036 0.000 0.865 1048 R HN 0.184 nan 8.270 nan 0.000 0.447 1049 R N 1.228 121.674 120.500 -0.090 0.000 2.073 1049 R HA -0.117 4.227 4.340 0.008 0.000 0.229 1049 R C 2.112 178.346 176.300 -0.109 0.000 1.120 1049 R CA 1.452 57.509 56.100 -0.071 0.000 0.967 1049 R CB -0.033 30.245 30.300 -0.037 0.000 0.862 1049 R HN -0.019 nan 8.270 nan 0.000 0.436 1050 K N 0.084 120.358 120.400 -0.210 0.000 2.280 1050 K HA -0.129 4.196 4.320 0.008 0.000 0.202 1050 K C 1.670 178.202 176.600 -0.113 0.000 1.047 1050 K CA 0.927 57.095 56.287 -0.199 0.000 0.942 1050 K CB 0.105 32.407 32.500 -0.332 0.000 0.739 1050 K HN 0.092 nan 8.250 nan 0.000 0.457 1051 L N 1.005 122.170 121.223 -0.096 0.000 2.162 1051 L HA -0.027 4.317 4.340 0.008 0.000 0.205 1051 L C 2.151 178.997 176.870 -0.040 0.000 1.086 1051 L CA 1.376 56.181 54.840 -0.059 0.000 0.778 1051 L CB -0.362 41.667 42.059 -0.050 0.000 0.928 1051 L HN 0.114 nan 8.230 nan 0.000 0.446 1052 E N 0.057 120.234 120.200 -0.037 0.000 2.058 1052 E HA -0.205 4.150 4.350 0.008 0.000 0.194 1052 E C 2.343 178.933 176.600 -0.018 0.000 0.997 1052 E CA 1.222 57.609 56.400 -0.021 0.000 0.801 1052 E CB -0.120 29.572 29.700 -0.013 0.000 0.746 1052 E HN 0.445 nan 8.360 nan 0.000 0.450 1053 R N 0.068 120.554 120.500 -0.023 0.000 2.115 1053 R HA 0.067 4.412 4.340 0.008 0.000 0.226 1053 R C 2.531 178.821 176.300 -0.015 0.000 1.100 1053 R CA 0.612 56.704 56.100 -0.015 0.000 0.980 1053 R CB -0.149 30.142 30.300 -0.014 0.000 0.875 1053 R HN 0.175 nan 8.270 nan 0.000 0.445 1054 I N 0.818 121.374 120.570 -0.024 0.000 2.439 1054 I HA -0.188 3.987 4.170 0.008 0.000 0.251 1054 I C 1.506 177.614 176.117 -0.015 0.000 1.139 1054 I CA 1.282 62.570 61.300 -0.020 0.000 1.438 1054 I CB -0.067 37.917 38.000 -0.027 0.000 1.085 1054 I HN 0.198 nan 8.210 nan 0.000 0.427 1055 E N 0.650 120.840 120.200 -0.015 0.000 2.481 1055 E HA -0.019 4.335 4.350 0.008 0.000 0.195 1055 E C 2.070 178.666 176.600 -0.007 0.000 1.047 1055 E CA 0.608 57.001 56.400 -0.011 0.000 0.867 1055 E CB 0.134 29.828 29.700 -0.012 0.000 0.858 1055 E HN 0.461 nan 8.360 nan 0.000 0.513 1056 A N 0.992 123.808 122.820 -0.006 0.000 1.935 1056 A HA -0.017 4.308 4.320 0.008 0.000 0.214 1056 A C 1.980 179.563 177.584 -0.002 0.000 1.178 1056 A CA 0.555 52.591 52.037 -0.002 0.000 0.640 1056 A CB 0.011 19.011 19.000 -0.000 0.000 0.825 1056 A HN 0.010 nan 8.150 nan 0.000 0.447 1057 R N -0.630 119.869 120.500 -0.003 0.000 2.236 1057 R HA 0.143 4.488 4.340 0.008 0.000 0.208 1057 R C 1.416 177.714 176.300 -0.003 0.000 1.036 1057 R CA 0.259 56.358 56.100 -0.002 0.000 1.001 1057 R CB -0.054 30.245 30.300 -0.002 0.000 0.896 1057 R HN 0.306 nan 8.270 nan 0.000 0.464 1058 L N 0.218 121.438 121.223 -0.005 0.000 2.270 1058 L HA -0.013 4.332 4.340 0.008 0.000 0.210 1058 L C 2.131 178.999 176.870 -0.004 0.000 1.104 1058 L CA 1.579 56.416 54.840 -0.005 0.000 0.804 1058 L CB -0.578 41.477 42.059 -0.007 0.000 0.937 1058 L HN 0.205 nan 8.230 nan 0.000 0.450 1059 S N -0.382 115.316 115.700 -0.003 0.000 2.356 1059 S HA -0.001 4.474 4.470 0.008 0.000 0.219 1059 S C 2.130 176.730 174.600 -0.001 0.000 1.036 1059 S CA 0.606 58.805 58.200 -0.002 0.000 0.965 1059 S CB -0.483 62.716 63.200 -0.002 0.000 0.864 1059 S HN 0.232 nan 8.310 nan 0.000 0.471 1060 A N 1.775 124.595 122.820 -0.000 0.000 2.131 1060 A HA 0.108 4.432 4.320 0.008 0.000 0.220 1060 A C 2.223 179.807 177.584 0.000 0.000 1.158 1060 A CA 1.488 53.526 52.037 0.001 0.000 0.665 1060 A CB -0.779 18.222 19.000 0.002 0.000 0.795 1060 A HN 0.777 nan 8.150 nan 0.000 0.460 1061 L N -2.931 118.291 121.223 -0.000 0.000 2.470 1061 L HA 0.240 4.585 4.340 0.008 0.000 0.219 1061 L C 1.819 178.689 176.870 -0.001 0.000 1.071 1061 L CA 0.912 55.751 54.840 -0.001 0.000 0.850 1061 L CB -0.193 41.866 42.059 -0.001 0.000 1.040 1061 L HN 0.279 nan 8.230 nan 0.000 0.475 1062 E N 0.895 121.094 120.200 -0.001 0.000 2.153 1062 E HA -0.161 4.193 4.350 0.008 0.000 0.194 1062 E C 0.504 177.103 176.600 -0.001 0.000 0.988 1062 E CA 1.260 57.658 56.400 -0.002 0.000 0.811 1062 E CB 0.145 29.843 29.700 -0.002 0.000 0.746 1062 E HN 0.730 nan 8.360 nan 0.000 0.466 1063 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 1063 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 1063 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1063 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1063 Q HN 0.000 nan 8.270 nan 0.000 0.481