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 3lxl_1_A DATA FIRST_RESID 814 DATA SEQUENCE PTIFEERHLK YISQLGKGNF GSVELCRYDP LGDNTGALVA VKQLQHSGPD DATA SEQUENCE QQRDFQREIQ ILKALHSDFI VKYRGVSYGP GRQSLRLVME YLPSGCLRDF DATA SEQUENCE LQRHRARLDA SRLLLYSSQI CKGMEYLGSR RCVHRDLAAR NILVESEAHV DATA SEQUENCE KIADFGLAKL LPLDKDYYVV REPGQSPIFW YAPESLSDNI FSRQSDVWSF DATA SEQUENCE GVVLYELFTY CDKSCSPSAE FLRMMGXXXX VPALSRLLEL LEEGQRLPAP DATA SEQUENCE PACPAEVHEL MKLCWAPSPQ DRPSFSALGP QLDML 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 814 P HA 0.000 nan 4.420 nan 0.000 0.216 814 P C 0.000 177.167 177.300 -0.222 0.000 1.155 814 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 814 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 815 T N -0.690 113.819 114.554 -0.077 0.000 3.122 815 T HA 0.434 4.397 4.350 -0.645 0.000 0.250 815 T C 0.679 175.411 174.700 0.053 0.000 1.067 815 T CA -0.201 61.905 62.100 0.010 0.000 0.966 815 T CB -0.276 68.683 68.868 0.153 0.000 1.002 815 T HN 0.157 nan 8.240 nan 0.000 0.542 816 I N 1.835 122.383 120.570 -0.038 0.000 2.330 816 I HA 0.441 4.224 4.170 -0.645 0.000 0.289 816 I C -0.892 175.169 176.117 -0.093 0.000 1.001 816 I CA -1.142 60.198 61.300 0.066 0.000 1.193 816 I CB 1.107 39.191 38.000 0.140 0.000 1.345 816 I HN 0.057 nan 8.210 nan 0.000 0.461 817 F N 4.448 124.353 119.950 -0.075 0.000 2.421 817 F HA 0.333 4.377 4.527 -0.805 0.000 0.337 817 F C 0.805 176.658 175.800 0.088 0.000 1.105 817 F CA -0.693 57.226 58.000 -0.136 0.000 1.049 817 F CB 1.098 39.867 39.000 -0.385 0.000 1.139 817 F HN 0.354 nan 8.300 nan 0.000 0.479 818 E N 3.019 123.468 120.200 0.414 0.000 2.259 818 E HA 0.042 4.005 4.350 -0.645 0.000 0.281 818 E C 0.697 177.456 176.600 0.265 0.000 1.037 818 E CA -0.138 56.423 56.400 0.269 0.000 0.854 818 E CB 1.083 30.862 29.700 0.132 0.000 1.051 818 E HN 0.626 nan 8.360 nan 0.000 0.409 819 E N 2.804 123.093 120.200 0.147 0.000 2.070 819 E HA -0.246 3.717 4.350 -0.645 0.000 0.197 819 E C 1.887 178.538 176.600 0.085 0.000 1.004 819 E CA 1.388 57.860 56.400 0.119 0.000 0.805 819 E CB -0.073 29.671 29.700 0.074 0.000 0.744 819 E HN 0.527 nan 8.360 nan 0.000 0.451 820 R N 0.017 120.501 120.500 -0.027 0.000 2.237 820 R HA -0.098 3.855 4.340 -0.645 0.000 0.219 820 R C 1.470 177.764 176.300 -0.010 0.000 1.080 820 R CA 1.231 57.290 56.100 -0.068 0.000 0.995 820 R CB -0.363 29.838 30.300 -0.166 0.000 0.875 820 R HN 0.207 nan 8.270 nan 0.000 0.462 821 H N 0.422 119.527 119.070 0.058 0.000 2.563 821 H HA 0.279 4.445 4.556 -0.650 0.000 0.264 821 H C 0.211 175.535 175.328 -0.007 0.000 0.957 821 H CA -0.079 55.898 56.048 -0.118 0.000 1.173 821 H CB 0.241 29.717 29.762 -0.477 0.000 1.420 821 H HN 0.071 nan 8.280 nan 0.000 0.551 822 L N 2.502 123.919 121.223 0.323 0.000 2.283 822 L HA 0.154 4.107 4.340 -0.645 0.000 0.287 822 L C 0.005 176.975 176.870 0.167 0.000 1.073 822 L CA -0.323 54.701 54.840 0.306 0.000 0.822 822 L CB 0.524 42.742 42.059 0.264 0.000 1.186 822 L HN -0.236 nan 8.230 nan 0.000 0.436 823 K N 4.130 124.605 120.400 0.124 0.000 2.240 823 K HA 0.211 4.144 4.320 -0.645 0.000 0.271 823 K C -0.688 175.961 176.600 0.081 0.000 1.018 823 K CA -0.774 55.567 56.287 0.090 0.000 0.874 823 K CB 1.460 33.987 32.500 0.046 0.000 1.098 823 K HN 0.271 nan 8.250 nan 0.000 0.458 824 Y N 3.681 123.982 120.300 0.003 0.000 2.526 824 Y HA -0.013 4.148 4.550 -0.648 0.000 0.330 824 Y C 0.758 176.643 175.900 -0.024 0.000 1.156 824 Y CA 0.488 58.579 58.100 -0.015 0.000 1.419 824 Y CB 0.322 38.775 38.460 -0.011 0.000 1.250 824 Y HN 0.593 nan 8.280 nan 0.000 0.540 825 I N 2.859 122.932 120.570 -0.827 0.000 3.345 825 I HA 0.106 3.889 4.170 -0.645 0.000 0.258 825 I C 0.252 175.793 176.117 -0.960 0.000 1.134 825 I CA 0.577 61.464 61.300 -0.688 0.000 1.457 825 I CB 0.240 38.017 38.000 -0.372 0.000 1.425 825 I HN 0.631 nan 8.210 nan 0.000 0.461 826 S N -0.700 114.436 115.700 -0.940 0.000 2.611 826 S HA 0.397 4.480 4.470 -0.645 0.000 0.268 826 S C -1.407 173.111 174.600 -0.136 0.000 1.156 826 S CA -1.029 56.898 58.200 -0.455 0.000 0.817 826 S CB 1.751 64.823 63.200 -0.213 0.000 1.122 826 S HN -0.023 nan 8.310 nan 0.000 0.466 827 Q N 0.730 120.568 119.800 0.062 0.000 2.288 827 Q HA 0.483 4.436 4.340 -0.645 0.000 0.254 827 Q C 0.388 176.411 176.000 0.039 0.000 0.932 827 Q CA -0.221 55.638 55.803 0.092 0.000 0.902 827 Q CB 1.292 30.090 28.738 0.099 0.000 1.203 827 Q HN 0.753 nan 8.270 nan 0.000 0.415 828 L N -0.066 121.182 121.223 0.041 0.000 2.445 828 L HA 0.366 4.319 4.340 -0.645 0.000 0.207 828 L C 1.036 177.935 176.870 0.047 0.000 1.053 828 L CA 0.551 55.422 54.840 0.053 0.000 0.841 828 L CB 0.398 42.500 42.059 0.072 0.000 1.074 828 L HN 0.716 nan 8.230 nan 0.000 0.479 829 G N -0.071 108.750 108.800 0.035 0.000 2.548 829 G HA2 0.513 4.086 3.960 -0.645 0.000 0.301 829 G HA3 0.513 4.086 3.960 -0.645 0.000 0.301 829 G C -1.952 172.951 174.900 0.005 0.000 1.349 829 G CA -0.422 44.690 45.100 0.020 0.000 0.792 829 G HN 0.034 nan 8.290 nan 0.000 0.481 830 K N -1.806 118.587 120.400 -0.011 0.000 2.615 830 K HA 0.821 4.754 4.320 -0.645 0.000 0.291 830 K C -0.503 176.066 176.600 -0.050 0.000 1.017 830 K CA -0.549 55.719 56.287 -0.032 0.000 0.882 830 K CB 1.936 34.416 32.500 -0.034 0.000 1.522 830 K HN 2.288 nan 8.250 nan 0.000 0.412 831 G N 0.371 109.125 108.800 -0.076 0.000 2.329 831 G HA2 0.128 3.701 3.960 -0.645 0.000 0.308 831 G HA3 0.128 3.701 3.960 -0.645 0.000 0.308 831 G C -1.090 173.746 174.900 -0.106 0.000 1.587 831 G CA -0.607 44.433 45.100 -0.101 0.000 0.978 831 G HN 0.729 nan 8.290 nan 0.000 0.685 832 N N -0.157 118.450 118.700 -0.155 0.000 2.725 832 N HA -0.202 4.151 4.740 -0.645 0.000 0.251 832 N C 0.845 176.376 175.510 0.035 0.000 1.031 832 N CA 1.779 54.779 53.050 -0.084 0.000 0.720 832 N CB -1.040 37.450 38.487 0.006 0.000 0.930 832 N HN 1.452 nan 8.380 nan 0.000 0.543 833 F N -3.945 115.950 119.950 -0.091 0.000 2.794 833 F HA -0.259 3.879 4.527 -0.647 0.000 0.335 833 F C 1.260 176.939 175.800 -0.202 0.000 0.653 833 F CA 1.165 59.068 58.000 -0.162 0.000 1.266 833 F CB -1.401 37.492 39.000 -0.178 0.000 1.666 833 F HN 0.351 nan 8.300 nan 0.000 0.314 834 G N -0.152 108.620 108.800 -0.047 0.000 2.537 834 G HA2 0.674 4.248 3.960 -0.645 0.000 0.308 834 G HA3 0.674 4.248 3.960 -0.645 0.000 0.308 834 G C -0.807 174.041 174.900 -0.086 0.000 1.237 834 G CA -0.030 45.005 45.100 -0.107 0.000 0.968 834 G HN 0.487 nan 8.290 nan 0.000 0.481 835 S N -1.272 114.373 115.700 -0.092 0.000 2.568 835 S HA 0.766 4.849 4.470 -0.645 0.000 0.293 835 S C -1.032 173.548 174.600 -0.034 0.000 1.089 835 S CA -0.738 57.433 58.200 -0.049 0.000 0.945 835 S CB 2.074 65.251 63.200 -0.038 0.000 1.077 835 S HN 0.691 nan 8.310 nan 0.000 0.485 836 V N 1.906 121.819 119.914 -0.002 0.000 2.487 836 V HA 0.546 4.279 4.120 -0.645 0.000 0.298 836 V C -0.411 175.700 176.094 0.028 0.000 1.028 836 V CA -0.525 61.782 62.300 0.012 0.000 0.860 836 V CB 1.341 33.180 31.823 0.027 0.000 0.991 836 V HN 0.990 nan 8.190 nan 0.000 0.427 837 E N 2.867 123.083 120.200 0.027 0.000 2.227 837 E HA 0.530 4.493 4.350 -0.645 0.000 0.268 837 E C -1.266 175.300 176.600 -0.057 0.000 0.907 837 E CA -1.088 55.343 56.400 0.050 0.000 0.786 837 E CB 2.870 32.675 29.700 0.176 0.000 1.191 837 E HN 0.487 nan 8.360 nan 0.000 0.411 838 L N 2.597 123.725 121.223 -0.160 0.000 2.281 838 L HA 0.311 4.264 4.340 -0.645 0.000 0.285 838 L C -1.264 175.436 176.870 -0.283 0.000 1.074 838 L CA -0.045 54.597 54.840 -0.330 0.000 0.817 838 L CB 0.264 42.043 42.059 -0.467 0.000 1.168 838 L HN 0.595 nan 8.230 nan 0.000 0.434 839 C N 4.444 123.613 119.300 -0.218 0.000 2.779 839 C HA 0.616 4.689 4.460 -0.645 0.000 0.314 839 C C 0.003 174.935 174.990 -0.096 0.000 1.231 839 C CA -0.974 57.974 59.018 -0.117 0.000 1.652 839 C CB 2.010 29.740 27.740 -0.017 0.000 2.198 839 C HN 0.853 nan 8.230 nan 0.000 0.483 840 R N 0.803 121.284 120.500 -0.032 0.000 2.346 840 R HA 0.354 4.307 4.340 -0.645 0.000 0.311 840 R C -1.597 174.780 176.300 0.128 0.000 0.983 840 R CA -0.371 55.742 56.100 0.023 0.000 0.880 840 R CB 0.664 30.961 30.300 -0.006 0.000 1.100 840 R HN 0.788 nan 8.270 nan 0.000 0.453 841 Y N 3.568 123.893 120.300 0.041 0.000 2.504 841 Y HA 0.141 4.333 4.550 -0.598 0.000 0.351 841 Y C -0.722 175.214 175.900 0.060 0.000 0.988 841 Y CA -0.443 57.724 58.100 0.112 0.000 1.239 841 Y CB 0.684 39.283 38.460 0.232 0.000 1.128 841 Y HN 0.576 nan 8.280 nan 0.000 0.525 842 D N 8.354 128.590 120.400 -0.274 0.000 2.613 842 D HA 0.281 4.534 4.640 -0.645 0.000 0.312 842 D C -1.927 174.140 176.300 -0.388 0.000 1.202 842 D CA -1.944 51.920 54.000 -0.225 0.000 0.825 842 D CB 0.885 41.632 40.800 -0.089 0.000 1.113 842 D HN 0.291 nan 8.370 nan 0.000 0.502 843 P HA -0.111 nan 4.420 nan 0.000 0.220 843 P C 1.431 178.443 177.300 -0.481 0.000 1.148 843 P CA 0.619 63.111 63.100 -1.013 0.000 0.803 843 P CB 0.492 31.635 31.700 -0.928 0.000 0.782 844 L N -1.652 119.406 121.223 -0.274 0.000 2.492 844 L HA 0.179 4.132 4.340 -0.645 0.000 0.223 844 L C 1.728 178.540 176.870 -0.096 0.000 1.132 844 L CA 0.799 55.550 54.840 -0.147 0.000 0.850 844 L CB -1.151 40.846 42.059 -0.102 0.000 0.966 844 L HN 0.091 nan 8.230 nan 0.000 0.454 845 G N 1.263 110.004 108.800 -0.099 0.000 2.168 845 G HA2 -0.308 3.265 3.960 -0.645 0.000 0.257 845 G HA3 -0.308 3.265 3.960 -0.645 0.000 0.257 845 G C 0.290 175.170 174.900 -0.033 0.000 0.997 845 G CA 0.682 45.754 45.100 -0.047 0.000 0.708 845 G HN 0.616 nan 8.290 nan 0.000 0.520 846 D N -0.713 119.664 120.400 -0.039 0.000 2.440 846 D HA 0.172 4.425 4.640 -0.645 0.000 0.216 846 D C 1.005 177.292 176.300 -0.021 0.000 1.150 846 D CA -0.167 53.817 54.000 -0.026 0.000 0.832 846 D CB -0.375 40.409 40.800 -0.026 0.000 0.992 846 D HN 0.195 nan 8.370 nan 0.000 0.502 847 N N -0.192 118.493 118.700 -0.024 0.000 2.782 847 N HA -0.170 4.184 4.740 -0.645 0.000 0.251 847 N C 0.745 176.246 175.510 -0.014 0.000 1.101 847 N CA 1.510 54.549 53.050 -0.018 0.000 0.764 847 N CB -2.177 36.302 38.487 -0.013 0.000 1.122 847 N HN 0.611 nan 8.380 nan 0.000 0.561 848 T N -4.110 110.432 114.554 -0.019 0.000 3.023 848 T HA 0.318 4.281 4.350 -0.645 0.000 0.253 848 T C 1.137 175.834 174.700 -0.004 0.000 1.038 848 T CA 0.415 62.509 62.100 -0.010 0.000 0.962 848 T CB 0.405 69.265 68.868 -0.014 0.000 1.018 848 T HN 0.355 nan 8.240 nan 0.000 0.521 849 G N 1.275 110.069 108.800 -0.011 0.000 2.667 849 G HA2 0.500 4.073 3.960 -0.645 0.000 0.250 849 G HA3 0.500 4.073 3.960 -0.645 0.000 0.250 849 G C 0.210 175.140 174.900 0.050 0.000 1.212 849 G CA -0.343 44.765 45.100 0.013 0.000 0.874 849 G HN 0.701 nan 8.290 nan 0.000 0.561 850 A N -0.334 122.542 122.820 0.094 0.000 2.425 850 A HA 0.514 4.447 4.320 -0.645 0.000 0.249 850 A C 0.451 178.096 177.584 0.101 0.000 1.084 850 A CA -0.330 51.769 52.037 0.104 0.000 0.781 850 A CB 0.158 19.236 19.000 0.130 0.000 1.019 850 A HN 0.596 nan 8.150 nan 0.000 0.490 851 L N 2.216 123.487 121.223 0.080 0.000 2.371 851 L HA 0.522 4.475 4.340 -0.645 0.000 0.272 851 L C -0.003 176.889 176.870 0.037 0.000 1.124 851 L CA -0.462 54.391 54.840 0.021 0.000 0.816 851 L CB 1.020 43.088 42.059 0.016 0.000 1.129 851 L HN 0.638 nan 8.230 nan 0.000 0.448 852 V N -0.263 119.612 119.914 -0.064 0.000 3.078 852 V HA 0.880 4.613 4.120 -0.645 0.000 0.311 852 V C -0.419 175.595 176.094 -0.133 0.000 1.138 852 V CA -0.946 61.312 62.300 -0.069 0.000 1.007 852 V CB 1.712 33.436 31.823 -0.165 0.000 1.045 852 V HN 0.788 nan 8.190 nan 0.000 0.432 853 A N 2.203 124.988 122.820 -0.058 0.000 2.276 853 A HA 0.863 4.796 4.320 -0.645 0.000 0.316 853 A C -0.559 176.978 177.584 -0.079 0.000 1.229 853 A CA -0.609 51.404 52.037 -0.041 0.000 0.851 853 A CB 1.104 20.153 19.000 0.081 0.000 1.165 853 A HN 1.428 nan 8.150 nan 0.000 0.513 854 V N 3.642 123.514 119.914 -0.070 0.000 2.483 854 V HA 0.422 4.155 4.120 -0.645 0.000 0.297 854 V C -0.079 176.000 176.094 -0.024 0.000 1.027 854 V CA -0.831 61.423 62.300 -0.077 0.000 0.855 854 V CB 1.663 33.434 31.823 -0.086 0.000 0.995 854 V HN 0.895 nan 8.190 nan 0.000 0.424 855 K N 5.231 125.632 120.400 0.003 0.000 2.182 855 K HA 0.677 4.610 4.320 -0.645 0.000 0.262 855 K C -1.041 175.533 176.600 -0.044 0.000 0.957 855 K CA -0.407 55.883 56.287 0.005 0.000 0.842 855 K CB 2.003 34.546 32.500 0.071 0.000 1.099 855 K HN 0.892 nan 8.250 nan 0.000 0.438 856 Q N 3.575 123.254 119.800 -0.201 0.000 2.511 856 Q HA 0.329 4.282 4.340 -0.645 0.000 0.289 856 Q C -0.565 175.137 176.000 -0.496 0.000 1.021 856 Q CA -0.920 54.638 55.803 -0.409 0.000 0.785 856 Q CB 0.818 29.445 28.738 -0.184 0.000 1.472 856 Q HN 0.484 nan 8.270 nan 0.000 0.411 857 L N 1.459 122.315 121.223 -0.611 0.000 2.483 857 L HA 0.009 3.962 4.340 -0.645 0.000 0.276 857 L C 1.710 178.450 176.870 -0.217 0.000 1.213 857 L CA 0.156 54.767 54.840 -0.382 0.000 0.843 857 L CB 0.122 41.985 42.059 -0.327 0.000 1.107 857 L HN 0.723 nan 8.230 nan 0.000 0.487 858 Q N 0.708 120.405 119.800 -0.172 0.000 2.049 858 Q HA -0.092 3.861 4.340 -0.645 0.000 0.198 858 Q C -0.346 175.650 176.000 -0.005 0.000 0.971 858 Q CA 1.335 57.089 55.803 -0.081 0.000 0.833 858 Q CB 0.139 28.854 28.738 -0.039 0.000 0.896 858 Q HN 0.749 nan 8.270 nan 0.000 0.434 859 H N -3.672 115.397 119.070 -0.001 0.000 2.985 859 H HA 0.534 4.705 4.556 -0.643 0.000 0.360 859 H C -0.992 174.325 175.328 -0.018 0.000 1.221 859 H CA -1.081 54.964 56.048 -0.006 0.000 1.121 859 H CB 1.057 30.828 29.762 0.014 0.000 1.854 859 H HN -0.232 nan 8.280 nan 0.000 0.551 860 S N -0.071 115.705 115.700 0.127 0.000 2.568 860 S HA 0.534 4.617 4.470 -0.645 0.000 0.282 860 S C 0.324 174.968 174.600 0.073 0.000 1.338 860 S CA 0.408 58.643 58.200 0.058 0.000 1.045 860 S CB 0.468 63.702 63.200 0.057 0.000 0.873 860 S HN 1.031 nan 8.310 nan 0.000 0.516 861 G N 2.238 111.033 108.800 -0.008 0.000 2.657 861 G HA2 0.424 3.997 3.960 -0.645 0.000 0.303 861 G HA3 0.424 3.997 3.960 -0.645 0.000 0.303 861 G C -2.716 172.147 174.900 -0.061 0.000 1.457 861 G CA -0.900 44.176 45.100 -0.040 0.000 0.982 861 G HN 0.390 nan 8.290 nan 0.000 0.583 862 P HA -0.045 nan 4.420 nan 0.000 0.217 862 P C 0.870 178.139 177.300 -0.053 0.000 1.150 862 P CA 1.094 64.173 63.100 -0.034 0.000 0.832 862 P CB 0.452 32.137 31.700 -0.025 0.000 0.787 863 D N 0.031 120.378 120.400 -0.089 0.000 2.097 863 D HA -0.158 4.096 4.640 -0.645 0.000 0.195 863 D C 2.128 178.360 176.300 -0.113 0.000 0.989 863 D CA 1.266 55.204 54.000 -0.103 0.000 0.827 863 D CB -0.585 40.130 40.800 -0.141 0.000 0.966 863 D HN 0.175 nan 8.370 nan 0.000 0.456 864 Q N 0.154 119.846 119.800 -0.179 0.000 2.119 864 Q HA -0.123 3.830 4.340 -0.645 0.000 0.201 864 Q C 2.026 178.015 176.000 -0.019 0.000 0.972 864 Q CA 0.898 56.601 55.803 -0.166 0.000 0.847 864 Q CB -0.202 28.348 28.738 -0.314 0.000 0.903 864 Q HN 0.162 nan 8.270 nan 0.000 0.433 865 Q N 0.654 120.456 119.800 0.004 0.000 2.084 865 Q HA -0.108 3.846 4.340 -0.645 0.000 0.202 865 Q C 1.756 177.814 176.000 0.096 0.000 0.978 865 Q CA 1.612 57.479 55.803 0.107 0.000 0.844 865 Q CB 0.059 28.840 28.738 0.071 0.000 0.898 865 Q HN 0.258 nan 8.270 nan 0.000 0.426 866 R N 0.012 120.529 120.500 0.028 0.000 2.081 866 R HA -0.129 3.824 4.340 -0.645 0.000 0.235 866 R C 1.773 178.079 176.300 0.010 0.000 1.131 866 R CA 1.441 57.544 56.100 0.005 0.000 0.960 866 R CB -0.304 29.985 30.300 -0.019 0.000 0.856 866 R HN 0.373 nan 8.270 nan 0.000 0.436 867 D N 0.144 120.557 120.400 0.022 0.000 2.144 867 D HA -0.163 4.090 4.640 -0.645 0.000 0.199 867 D C 1.535 177.899 176.300 0.107 0.000 0.984 867 D CA 0.900 54.919 54.000 0.033 0.000 0.834 867 D CB -0.225 40.588 40.800 0.022 0.000 0.955 867 D HN 0.071 nan 8.370 nan 0.000 0.465 868 F N 1.644 121.573 119.950 -0.036 0.000 2.113 868 F HA -0.142 4.001 4.527 -0.641 0.000 0.297 868 F C 2.327 178.114 175.800 -0.021 0.000 1.103 868 F CA 1.181 59.167 58.000 -0.023 0.000 1.248 868 F CB -0.593 38.392 39.000 -0.026 0.000 0.999 868 F HN -0.178 nan 8.300 nan 0.000 0.475 869 Q N 0.924 120.630 119.800 -0.156 0.000 2.135 869 Q HA -0.215 3.739 4.340 -0.645 0.000 0.204 869 Q C 2.489 178.390 176.000 -0.165 0.000 0.981 869 Q CA 2.023 57.679 55.803 -0.246 0.000 0.856 869 Q CB -0.543 28.118 28.738 -0.128 0.000 0.902 869 Q HN 0.495 nan 8.270 nan 0.000 0.425 870 R N -0.019 120.427 120.500 -0.090 0.000 2.073 870 R HA -0.181 3.772 4.340 -0.645 0.000 0.234 870 R C 2.155 178.410 176.300 -0.075 0.000 1.134 870 R CA 1.707 57.760 56.100 -0.079 0.000 0.952 870 R CB -0.317 29.947 30.300 -0.060 0.000 0.850 870 R HN 0.471 nan 8.270 nan 0.000 0.433 871 E N 0.481 120.662 120.200 -0.031 0.000 2.070 871 E HA -0.227 3.736 4.350 -0.645 0.000 0.197 871 E C 2.023 178.588 176.600 -0.059 0.000 1.004 871 E CA 1.786 58.195 56.400 0.014 0.000 0.805 871 E CB -0.150 29.627 29.700 0.128 0.000 0.744 871 E HN 0.460 nan 8.360 nan 0.000 0.451 872 I N 0.873 121.358 120.570 -0.143 0.000 2.179 872 I HA -0.297 3.486 4.170 -0.645 0.000 0.242 872 I C 2.664 178.647 176.117 -0.224 0.000 1.088 872 I CA 0.984 62.180 61.300 -0.173 0.000 1.357 872 I CB -0.318 37.513 38.000 -0.282 0.000 1.051 872 I HN 0.194 nan 8.210 nan 0.000 0.409 873 Q N 0.450 120.131 119.800 -0.199 0.000 2.124 873 Q HA -0.129 3.824 4.340 -0.645 0.000 0.202 873 Q C 2.304 178.174 176.000 -0.218 0.000 0.977 873 Q CA 1.615 57.299 55.803 -0.199 0.000 0.850 873 Q CB -0.296 28.357 28.738 -0.142 0.000 0.901 873 Q HN 0.577 nan 8.270 nan 0.000 0.429 874 I N 0.061 120.518 120.570 -0.189 0.000 2.163 874 I HA -0.274 3.509 4.170 -0.645 0.000 0.240 874 I C 2.233 178.154 176.117 -0.327 0.000 1.081 874 I CA 0.679 61.855 61.300 -0.207 0.000 1.353 874 I CB -0.277 37.645 38.000 -0.131 0.000 1.054 874 I HN 0.142 nan 8.210 nan 0.000 0.407 875 L N 1.300 122.311 121.223 -0.354 0.000 2.083 875 L HA -0.219 3.734 4.340 -0.645 0.000 0.209 875 L C 2.484 179.081 176.870 -0.455 0.000 1.083 875 L CA 1.846 56.426 54.840 -0.433 0.000 0.752 875 L CB -0.687 41.225 42.059 -0.246 0.000 0.899 875 L HN 0.130 nan 8.230 nan 0.000 0.433 876 K N -0.545 119.473 120.400 -0.636 0.000 2.152 876 K HA -0.144 3.789 4.320 -0.645 0.000 0.206 876 K C 1.569 177.824 176.600 -0.575 0.000 1.048 876 K CA 1.404 57.089 56.287 -1.003 0.000 0.933 876 K CB -0.164 31.651 32.500 -1.142 0.000 0.721 876 K HN 0.397 nan 8.250 nan 0.000 0.447 877 A N 0.708 123.277 122.820 -0.417 0.000 2.275 877 A HA 0.247 4.180 4.320 -0.645 0.000 0.212 877 A C 0.302 177.695 177.584 -0.318 0.000 1.201 877 A CA -0.275 51.605 52.037 -0.262 0.000 0.843 877 A CB 0.043 18.952 19.000 -0.151 0.000 0.873 877 A HN 0.193 nan 8.150 nan 0.000 0.492 878 L N 1.435 122.381 121.223 -0.461 0.000 2.275 878 L HA 0.398 4.351 4.340 -0.645 0.000 0.288 878 L C -0.607 176.000 176.870 -0.439 0.000 1.046 878 L CA -0.474 54.228 54.840 -0.230 0.000 0.805 878 L CB 0.885 42.824 42.059 -0.200 0.000 1.193 878 L HN 0.282 nan 8.230 nan 0.000 0.426 879 H N 2.383 121.542 119.070 0.149 0.000 2.917 879 H HA 0.385 4.545 4.556 -0.661 0.000 0.279 879 H C -1.012 174.150 175.328 -0.277 0.000 1.211 879 H CA -0.220 55.805 56.048 -0.038 0.000 1.534 879 H CB 1.896 31.644 29.762 -0.022 0.000 1.581 879 H HN 0.511 nan 8.280 nan 0.000 0.510 880 S N 1.679 117.273 115.700 -0.177 0.000 2.533 880 S HA 0.124 4.207 4.470 -0.645 0.000 0.271 880 S C 0.215 174.665 174.600 -0.250 0.000 1.143 880 S CA -0.667 57.333 58.200 -0.333 0.000 0.891 880 S CB 1.422 64.392 63.200 -0.384 0.000 1.105 880 S HN 0.367 nan 8.310 nan 0.000 0.468 881 D N 2.269 122.405 120.400 -0.440 0.000 2.309 881 D HA 0.014 4.267 4.640 -0.645 0.000 0.212 881 D C 0.555 176.564 176.300 -0.486 0.000 0.968 881 D CA 1.308 54.991 54.000 -0.529 0.000 0.882 881 D CB -0.105 40.175 40.800 -0.867 0.000 0.918 881 D HN 0.633 nan 8.370 nan 0.000 0.503 882 F N -0.178 119.836 119.950 0.108 0.000 2.654 882 F HA 0.232 4.375 4.527 -0.640 0.000 0.303 882 F C 0.427 176.304 175.800 0.128 0.000 1.099 882 F CA -0.402 57.680 58.000 0.136 0.000 1.270 882 F CB 0.828 39.886 39.000 0.096 0.000 1.024 882 F HN -0.256 nan 8.300 nan 0.000 0.548 883 I N 0.650 121.335 120.570 0.191 0.000 2.498 883 I HA 0.187 3.971 4.170 -0.645 0.000 0.290 883 I C -0.092 176.099 176.117 0.124 0.000 1.032 883 I CA -1.178 60.253 61.300 0.218 0.000 1.073 883 I CB 1.735 39.857 38.000 0.204 0.000 1.251 883 I HN -0.357 nan 8.210 nan 0.000 0.426 884 V N 6.879 126.891 119.914 0.163 0.000 2.720 884 V HA -0.029 3.704 4.120 -0.645 0.000 0.307 884 V C 0.706 176.833 176.094 0.055 0.000 1.071 884 V CA 0.174 62.530 62.300 0.093 0.000 1.199 884 V CB 0.215 32.117 31.823 0.131 0.000 0.900 884 V HN 0.668 nan 8.190 nan 0.000 0.494 885 K N 6.232 126.651 120.400 0.031 0.000 2.349 885 K HA 0.140 4.073 4.320 -0.645 0.000 0.288 885 K C -0.525 176.112 176.600 0.062 0.000 1.058 885 K CA -0.204 56.107 56.287 0.040 0.000 0.953 885 K CB 0.655 33.172 32.500 0.029 0.000 0.997 885 K HN 0.733 nan 8.250 nan 0.000 0.477 886 Y N 3.648 123.913 120.300 -0.058 0.000 2.526 886 Y HA -0.092 4.529 4.550 0.118 0.000 0.330 886 Y C 0.824 176.720 175.900 -0.006 0.000 1.156 886 Y CA 0.449 58.517 58.100 -0.053 0.000 1.419 886 Y CB 0.549 38.954 38.460 -0.092 0.000 1.250 886 Y HN 0.513 nan 8.280 nan 0.000 0.540 887 R N 3.740 123.915 120.500 -0.542 0.000 2.191 887 R HA 0.418 4.371 4.340 -0.645 0.000 0.196 887 R C 0.517 176.518 176.300 -0.498 0.000 0.991 887 R CA 0.649 56.534 56.100 -0.359 0.000 1.075 887 R CB 0.238 30.440 30.300 -0.163 0.000 1.040 887 R HN 0.948 nan 8.270 nan 0.000 0.526 888 G N -0.233 107.984 108.800 -0.971 0.000 2.336 888 G HA2 0.303 3.876 3.960 -0.645 0.000 0.286 888 G HA3 0.303 3.876 3.960 -0.645 0.000 0.286 888 G C -1.595 173.109 174.900 -0.326 0.000 1.269 888 G CA -0.138 44.687 45.100 -0.459 0.000 0.873 888 G HN 0.126 nan 8.290 nan 0.000 0.494 889 V N -2.210 117.683 119.914 -0.034 0.000 3.078 889 V HA 0.966 4.699 4.120 -0.645 0.000 0.311 889 V C -0.044 175.982 176.094 -0.112 0.000 1.138 889 V CA -0.006 62.203 62.300 -0.152 0.000 1.007 889 V CB 1.381 33.033 31.823 -0.285 0.000 1.045 889 V HN 2.075 nan 8.190 nan 0.000 0.432 890 S N 1.507 117.102 115.700 -0.176 0.000 2.568 890 S HA 0.825 4.908 4.470 -0.645 0.000 0.302 890 S C -1.261 173.185 174.600 -0.256 0.000 1.082 890 S CA -0.626 57.519 58.200 -0.092 0.000 1.009 890 S CB 1.455 64.682 63.200 0.044 0.000 1.069 890 S HN 0.753 nan 8.310 nan 0.000 0.500 891 Y N 0.793 121.140 120.300 0.077 0.000 2.387 891 Y HA 0.616 4.781 4.550 -0.641 0.000 0.336 891 Y C 1.332 177.268 175.900 0.059 0.000 1.067 891 Y CA -0.188 57.949 58.100 0.062 0.000 1.114 891 Y CB 1.639 40.126 38.460 0.045 0.000 1.208 891 Y HN 1.025 nan 8.280 nan 0.000 0.458 892 G N 2.199 111.127 108.800 0.213 0.000 2.803 892 G HA2 0.085 3.658 3.960 -0.645 0.000 0.177 892 G HA3 0.085 3.658 3.960 -0.645 0.000 0.177 892 G C -1.416 173.565 174.900 0.136 0.000 1.629 892 G CA -0.377 44.813 45.100 0.149 0.000 1.077 892 G HN 0.490 nan 8.290 nan 0.000 0.556 893 P HA 0.095 nan 4.420 nan 0.000 0.214 893 P C 1.381 178.708 177.300 0.046 0.000 1.162 893 P CA 1.775 64.911 63.100 0.059 0.000 0.879 893 P CB -0.149 31.579 31.700 0.046 0.000 0.786 894 G N -0.422 108.409 108.800 0.052 0.000 3.374 894 G HA2 0.082 3.656 3.960 -0.645 0.000 0.200 894 G HA3 0.082 3.656 3.960 -0.645 0.000 0.200 894 G C 0.392 175.274 174.900 -0.031 0.000 1.801 894 G CA -0.373 44.733 45.100 0.010 0.000 0.842 894 G HN 0.018 nan 8.290 nan 0.000 0.688 895 R N 0.910 121.397 120.500 -0.023 0.000 2.547 895 R HA 0.151 4.104 4.340 -0.645 0.000 0.258 895 R C 0.480 176.881 176.300 0.169 0.000 1.115 895 R CA -0.179 55.922 56.100 0.002 0.000 1.152 895 R CB -0.066 30.218 30.300 -0.027 0.000 1.221 895 R HN 0.447 nan 8.270 nan 0.000 0.539 896 Q N 1.686 121.587 119.800 0.168 0.000 2.296 896 Q HA 0.097 4.050 4.340 -0.645 0.000 0.263 896 Q C -0.765 175.368 176.000 0.222 0.000 1.026 896 Q CA -0.034 55.867 55.803 0.163 0.000 0.912 896 Q CB 0.895 29.703 28.738 0.117 0.000 1.198 896 Q HN 0.057 nan 8.270 nan 0.000 0.407 897 S N 4.281 120.050 115.700 0.115 0.000 2.533 897 S HA 0.036 4.119 4.470 -0.645 0.000 0.282 897 S C 0.434 175.115 174.600 0.135 0.000 1.304 897 S CA -0.509 57.661 58.200 -0.049 0.000 1.063 897 S CB 0.992 64.008 63.200 -0.306 0.000 0.881 897 S HN 0.709 nan 8.310 nan 0.000 0.493 898 L N 3.839 125.120 121.223 0.096 0.000 2.445 898 L HA 0.412 4.365 4.340 -0.645 0.000 0.207 898 L C 0.310 177.329 176.870 0.248 0.000 1.053 898 L CA 1.246 56.194 54.840 0.180 0.000 0.841 898 L CB 0.103 42.218 42.059 0.095 0.000 1.074 898 L HN 0.535 nan 8.230 nan 0.000 0.479 899 R N -0.152 120.444 120.500 0.159 0.000 2.651 899 R HA 0.529 4.482 4.340 -0.645 0.000 0.278 899 R C -1.720 174.641 176.300 0.101 0.000 1.010 899 R CA -0.943 55.264 56.100 0.178 0.000 0.896 899 R CB 2.123 32.440 30.300 0.029 0.000 1.211 899 R HN -0.020 nan 8.270 nan 0.000 0.456 900 L N 2.698 124.034 121.223 0.188 0.000 2.265 900 L HA 0.396 4.349 4.340 -0.645 0.000 0.289 900 L C -1.031 175.780 176.870 -0.097 0.000 1.033 900 L CA -0.420 54.448 54.840 0.046 0.000 0.814 900 L CB 1.709 43.886 42.059 0.197 0.000 1.203 900 L HN 0.372 nan 8.230 nan 0.000 0.423 901 V N 6.882 126.617 119.914 -0.299 0.000 2.394 901 V HA 0.541 4.274 4.120 -0.645 0.000 0.282 901 V C 0.340 176.198 176.094 -0.393 0.000 1.031 901 V CA -0.297 61.718 62.300 -0.475 0.000 0.881 901 V CB 1.259 32.464 31.823 -1.030 0.000 0.982 901 V HN 0.861 nan 8.190 nan 0.000 0.451 902 M N 2.991 122.444 119.600 -0.245 0.000 2.658 902 M HA 0.470 4.563 4.480 -0.645 0.000 0.295 902 M C -0.123 176.130 176.300 -0.079 0.000 1.248 902 M CA -0.750 54.475 55.300 -0.126 0.000 0.843 902 M CB 2.498 35.086 32.600 -0.021 0.000 1.749 902 M HN 0.817 nan 8.290 nan 0.000 0.464 903 E N 0.745 120.929 120.200 -0.025 0.000 2.415 903 E HA -0.006 3.957 4.350 -0.645 0.000 0.262 903 E C -1.532 175.118 176.600 0.084 0.000 1.038 903 E CA -0.153 56.260 56.400 0.020 0.000 0.921 903 E CB 0.593 30.297 29.700 0.006 0.000 0.950 903 E HN 0.509 nan 8.360 nan 0.000 0.438 904 Y N 3.311 123.585 120.300 -0.043 0.000 2.326 904 Y HA 0.338 4.496 4.550 -0.653 0.000 0.337 904 Y C -1.108 174.771 175.900 -0.035 0.000 1.023 904 Y CA -1.354 56.725 58.100 -0.036 0.000 1.143 904 Y CB 0.795 39.237 38.460 -0.031 0.000 1.183 904 Y HN 0.493 nan 8.280 nan 0.000 0.485 905 L N 10.006 130.989 121.223 -0.400 0.000 2.356 905 L HA 0.336 4.289 4.340 -0.645 0.000 0.264 905 L C -1.641 174.826 176.870 -0.671 0.000 1.029 905 L CA -1.743 52.821 54.840 -0.460 0.000 0.897 905 L CB 1.506 43.421 42.059 -0.240 0.000 1.256 905 L HN 0.564 nan 8.230 nan 0.000 0.444 906 P HA -0.088 nan 4.420 nan 0.000 0.222 906 P C 1.251 178.433 177.300 -0.197 0.000 1.147 906 P CA 0.843 63.540 63.100 -0.672 0.000 0.790 906 P CB 0.419 31.864 31.700 -0.426 0.000 0.780 907 S N -1.042 114.569 115.700 -0.148 0.000 2.515 907 S HA 0.210 4.293 4.470 -0.645 0.000 0.231 907 S C 1.388 176.021 174.600 0.056 0.000 0.987 907 S CA 0.853 59.068 58.200 0.024 0.000 0.936 907 S CB -0.868 62.322 63.200 -0.017 0.000 0.766 907 S HN 0.525 nan 8.310 nan 0.000 0.528 908 G N 0.611 109.389 108.800 -0.037 0.000 2.593 908 G HA2 -0.309 3.264 3.960 -0.645 0.000 0.237 908 G HA3 -0.309 3.264 3.960 -0.645 0.000 0.237 908 G C 0.226 175.125 174.900 -0.001 0.000 1.312 908 G CA -0.422 44.686 45.100 0.013 0.000 0.896 908 G HN 1.094 nan 8.290 nan 0.000 0.574 909 C N -0.614 118.707 119.300 0.034 0.000 2.604 909 C HA 0.704 4.778 4.460 -0.645 0.000 0.396 909 C C 2.146 177.163 174.990 0.044 0.000 1.282 909 C CA 0.053 59.081 59.018 0.017 0.000 2.292 909 C CB 0.680 28.433 27.740 0.022 0.000 2.633 909 C HN 1.441 nan 8.230 nan 0.000 0.620 910 L N 1.825 123.047 121.223 -0.003 0.000 2.083 910 L HA -0.061 3.892 4.340 -0.645 0.000 0.209 910 L C 2.888 179.826 176.870 0.113 0.000 1.083 910 L CA 1.999 56.846 54.840 0.011 0.000 0.752 910 L CB -1.129 40.890 42.059 -0.066 0.000 0.899 910 L HN 0.958 nan 8.230 nan 0.000 0.433 911 R N -0.521 120.033 120.500 0.090 0.000 2.094 911 R HA -0.254 3.699 4.340 -0.645 0.000 0.239 911 R C 2.133 178.501 176.300 0.113 0.000 1.137 911 R CA 2.239 58.403 56.100 0.107 0.000 0.943 911 R CB -0.559 29.793 30.300 0.086 0.000 0.850 911 R HN 0.524 nan 8.270 nan 0.000 0.433 912 D N -0.673 119.790 120.400 0.105 0.000 2.097 912 D HA -0.198 4.055 4.640 -0.645 0.000 0.195 912 D C 1.720 178.078 176.300 0.097 0.000 0.989 912 D CA 1.215 55.265 54.000 0.083 0.000 0.827 912 D CB -0.203 40.648 40.800 0.084 0.000 0.966 912 D HN 0.271 nan 8.370 nan 0.000 0.456 913 F N 0.518 120.487 119.950 0.032 0.000 2.134 913 F HA -0.079 4.063 4.527 -0.642 0.000 0.299 913 F C 2.048 177.931 175.800 0.138 0.000 1.097 913 F CA 1.199 59.270 58.000 0.117 0.000 1.264 913 F CB -0.164 38.903 39.000 0.112 0.000 1.001 913 F HN -0.004 nan 8.300 nan 0.000 0.479 914 L N -0.307 121.092 121.223 0.295 0.000 2.046 914 L HA -0.256 3.697 4.340 -0.645 0.000 0.208 914 L C 2.490 179.436 176.870 0.127 0.000 1.077 914 L CA 1.528 56.529 54.840 0.269 0.000 0.747 914 L CB -0.846 41.369 42.059 0.260 0.000 0.896 914 L HN 0.190 nan 8.230 nan 0.000 0.432 915 Q N -0.311 119.519 119.800 0.050 0.000 2.096 915 Q HA -0.214 3.740 4.340 -0.645 0.000 0.204 915 Q C 2.371 178.278 176.000 -0.155 0.000 0.982 915 Q CA 1.593 57.382 55.803 -0.024 0.000 0.850 915 Q CB -0.087 28.645 28.738 -0.010 0.000 0.901 915 Q HN 0.453 nan 8.270 nan 0.000 0.422 916 R N -0.514 119.803 120.500 -0.305 0.000 2.090 916 R HA -0.036 3.917 4.340 -0.645 0.000 0.228 916 R C 1.229 177.153 176.300 -0.627 0.000 1.110 916 R CA 0.951 56.724 56.100 -0.545 0.000 0.973 916 R CB 0.078 29.878 30.300 -0.833 0.000 0.869 916 R HN 0.353 nan 8.270 nan 0.000 0.440 917 H N 0.409 119.320 119.070 -0.265 0.000 2.505 917 H HA 0.150 4.318 4.556 -0.645 0.000 0.286 917 H C 1.349 176.571 175.328 -0.176 0.000 1.072 917 H CA 0.019 55.901 56.048 -0.275 0.000 1.141 917 H CB 0.329 29.780 29.762 -0.519 0.000 1.550 917 H HN 0.267 nan 8.280 nan 0.000 0.547 918 R N 0.893 121.304 120.500 -0.149 0.000 2.103 918 R HA -0.095 3.858 4.340 -0.645 0.000 0.242 918 R C 1.992 178.037 176.300 -0.425 0.000 1.142 918 R CA 1.560 57.410 56.100 -0.418 0.000 0.960 918 R CB -0.558 29.361 30.300 -0.635 0.000 0.858 918 R HN 0.087 nan 8.270 nan 0.000 0.439 919 A N 0.730 123.397 122.820 -0.255 0.000 2.209 919 A HA -0.024 3.909 4.320 -0.645 0.000 0.212 919 A C 2.072 179.597 177.584 -0.099 0.000 1.158 919 A CA 0.935 52.864 52.037 -0.180 0.000 0.742 919 A CB -0.395 18.527 19.000 -0.131 0.000 0.790 919 A HN 0.452 nan 8.150 nan 0.000 0.472 920 R N -0.999 119.465 120.500 -0.060 0.000 2.344 920 R HA 0.303 4.256 4.340 -0.645 0.000 0.209 920 R C -0.569 175.748 176.300 0.028 0.000 0.886 920 R CA -0.038 56.056 56.100 -0.010 0.000 1.040 920 R CB 0.149 30.451 30.300 0.003 0.000 1.114 920 R HN 0.418 nan 8.270 nan 0.000 0.547 921 L N 3.370 124.636 121.223 0.071 0.000 2.265 921 L HA 0.291 4.244 4.340 -0.645 0.000 0.289 921 L C -0.555 176.402 176.870 0.144 0.000 1.033 921 L CA -1.065 53.859 54.840 0.139 0.000 0.814 921 L CB 1.366 43.596 42.059 0.284 0.000 1.203 921 L HN 0.155 nan 8.230 nan 0.000 0.423 922 D N 2.619 123.053 120.400 0.056 0.000 2.506 922 D HA 0.296 4.549 4.640 -0.645 0.000 0.272 922 D C 1.029 177.325 176.300 -0.006 0.000 1.214 922 D CA -0.309 53.720 54.000 0.048 0.000 1.067 922 D CB 1.045 41.858 40.800 0.022 0.000 1.117 922 D HN 0.391 nan 8.370 nan 0.000 0.578 923 A N -0.075 122.755 122.820 0.017 0.000 1.933 923 A HA -0.134 3.799 4.320 -0.645 0.000 0.218 923 A C 2.170 179.745 177.584 -0.015 0.000 1.175 923 A CA 1.810 53.858 52.037 0.018 0.000 0.628 923 A CB -1.014 18.070 19.000 0.140 0.000 0.814 923 A HN 0.489 nan 8.150 nan 0.000 0.444 924 S N -0.646 115.040 115.700 -0.023 0.000 2.368 924 S HA -0.169 3.914 4.470 -0.645 0.000 0.225 924 S C 2.134 176.653 174.600 -0.134 0.000 1.030 924 S CA 1.593 59.766 58.200 -0.046 0.000 0.999 924 S CB -0.319 62.861 63.200 -0.034 0.000 0.844 924 S HN 0.603 nan 8.310 nan 0.000 0.459 925 R N 1.711 122.093 120.500 -0.198 0.000 2.073 925 R HA 0.058 4.011 4.340 -0.645 0.000 0.234 925 R C 1.992 177.892 176.300 -0.667 0.000 1.134 925 R CA 1.409 57.260 56.100 -0.415 0.000 0.952 925 R CB -1.050 29.049 30.300 -0.335 0.000 0.850 925 R HN 0.427 nan 8.270 nan 0.000 0.433 926 L N -0.105 120.835 121.223 -0.473 0.000 2.083 926 L HA -0.157 3.796 4.340 -0.645 0.000 0.209 926 L C 2.341 179.078 176.870 -0.221 0.000 1.083 926 L CA 1.153 55.703 54.840 -0.483 0.000 0.752 926 L CB -0.473 41.004 42.059 -0.969 0.000 0.899 926 L HN 0.187 nan 8.230 nan 0.000 0.433 927 L N -0.790 120.385 121.223 -0.080 0.000 2.093 927 L HA -0.211 3.742 4.340 -0.645 0.000 0.208 927 L C 2.530 179.404 176.870 0.006 0.000 1.085 927 L CA 0.559 55.439 54.840 0.066 0.000 0.755 927 L CB -0.354 41.758 42.059 0.090 0.000 0.904 927 L HN 0.244 nan 8.230 nan 0.000 0.435 928 L N -0.965 120.198 121.223 -0.099 0.000 2.017 928 L HA -0.245 3.708 4.340 -0.645 0.000 0.208 928 L C 2.483 179.368 176.870 0.026 0.000 1.073 928 L CA 1.956 56.749 54.840 -0.078 0.000 0.745 928 L CB -0.707 41.261 42.059 -0.151 0.000 0.894 928 L HN 0.104 nan 8.230 nan 0.000 0.432 929 Y N -0.199 120.102 120.300 0.002 0.000 2.181 929 Y HA -0.167 3.997 4.550 -0.643 0.000 0.288 929 Y C 2.849 178.770 175.900 0.036 0.000 1.146 929 Y CA 1.053 59.157 58.100 0.007 0.000 1.164 929 Y CB -1.518 36.940 38.460 -0.003 0.000 0.982 929 Y HN 0.218 nan 8.280 nan 0.000 0.515 930 S N -0.635 115.201 115.700 0.227 0.000 2.359 930 S HA -0.249 3.835 4.470 -0.645 0.000 0.224 930 S C 2.359 177.118 174.600 0.265 0.000 1.035 930 S CA 1.504 59.872 58.200 0.280 0.000 1.018 930 S CB -0.696 62.659 63.200 0.258 0.000 0.876 930 S HN 0.512 nan 8.310 nan 0.000 0.448 931 S N 1.100 116.870 115.700 0.117 0.000 2.356 931 S HA -0.179 3.904 4.470 -0.645 0.000 0.223 931 S C 2.005 176.501 174.600 -0.174 0.000 1.032 931 S CA 1.348 59.550 58.200 0.003 0.000 1.005 931 S CB -0.365 62.820 63.200 -0.024 0.000 0.867 931 S HN 0.545 nan 8.310 nan 0.000 0.449 932 Q N 0.069 119.713 119.800 -0.259 0.000 2.084 932 Q HA -0.046 3.907 4.340 -0.645 0.000 0.202 932 Q C 2.225 177.947 176.000 -0.464 0.000 0.978 932 Q CA 1.782 57.164 55.803 -0.701 0.000 0.844 932 Q CB -0.297 28.193 28.738 -0.412 0.000 0.898 932 Q HN 0.601 nan 8.270 nan 0.000 0.426 933 I N -0.051 120.467 120.570 -0.088 0.000 2.226 933 I HA -0.320 3.463 4.170 -0.645 0.000 0.245 933 I C 2.674 178.710 176.117 -0.134 0.000 1.100 933 I CA 0.613 61.928 61.300 0.024 0.000 1.374 933 I CB -0.380 37.780 38.000 0.267 0.000 1.057 933 I HN 0.372 nan 8.210 nan 0.000 0.413 934 C N 1.564 120.765 119.300 -0.165 0.000 2.413 934 C HA -0.196 3.877 4.460 -0.645 0.000 0.276 934 C C 2.853 177.678 174.990 -0.275 0.000 1.248 934 C CA 1.319 60.114 59.018 -0.371 0.000 1.742 934 C CB -0.863 26.766 27.740 -0.185 0.000 2.017 934 C HN 0.386 nan 8.230 nan 0.000 0.481 935 K N -0.037 120.232 120.400 -0.219 0.000 2.057 935 K HA -0.040 3.893 4.320 -0.645 0.000 0.207 935 K C 2.214 178.833 176.600 0.031 0.000 1.049 935 K CA 1.590 57.812 56.287 -0.109 0.000 0.931 935 K CB -0.575 31.809 32.500 -0.194 0.000 0.714 935 K HN 0.643 nan 8.250 nan 0.000 0.440 936 G N 1.075 109.895 108.800 0.033 0.000 2.418 936 G HA2 -0.235 3.338 3.960 -0.645 0.000 0.217 936 G HA3 -0.235 3.338 3.960 -0.645 0.000 0.217 936 G C 1.441 176.371 174.900 0.049 0.000 1.158 936 G CA 0.664 45.881 45.100 0.194 0.000 0.771 936 G HN 0.069 nan 8.290 nan 0.000 0.545 937 M N 0.345 119.780 119.600 -0.274 0.000 2.200 937 M HA 0.069 4.162 4.480 -0.645 0.000 0.265 937 M C 2.195 178.216 176.300 -0.465 0.000 1.066 937 M CA 0.802 55.731 55.300 -0.620 0.000 1.127 937 M CB -0.972 30.656 32.600 -1.620 0.000 1.379 937 M HN 0.439 nan 8.290 nan 0.000 0.420 938 E N -0.323 119.715 120.200 -0.270 0.000 2.058 938 E HA -0.268 3.695 4.350 -0.645 0.000 0.194 938 E C 2.051 178.709 176.600 0.097 0.000 0.997 938 E CA 1.502 57.912 56.400 0.017 0.000 0.801 938 E CB -0.211 29.534 29.700 0.075 0.000 0.746 938 E HN 0.456 nan 8.360 nan 0.000 0.450 939 Y N 1.163 121.468 120.300 0.009 0.000 2.145 939 Y HA -0.189 3.970 4.550 -0.652 0.000 0.286 939 Y C 1.966 177.897 175.900 0.051 0.000 1.145 939 Y CA 1.529 59.658 58.100 0.049 0.000 1.148 939 Y CB -0.389 38.117 38.460 0.077 0.000 0.981 939 Y HN 0.041 nan 8.280 nan 0.000 0.507 940 L N -0.464 120.714 121.223 -0.074 0.000 2.012 940 L HA -0.227 3.726 4.340 -0.645 0.000 0.210 940 L C 2.669 179.492 176.870 -0.079 0.000 1.073 940 L CA 1.570 56.341 54.840 -0.115 0.000 0.748 940 L CB -1.346 40.758 42.059 0.075 0.000 0.891 940 L HN 0.453 nan 8.230 nan 0.000 0.431 941 G N -0.452 108.348 108.800 -0.000 0.000 2.422 941 G HA2 -0.302 3.271 3.960 -0.645 0.000 0.218 941 G HA3 -0.302 3.271 3.960 -0.645 0.000 0.218 941 G C 1.757 176.672 174.900 0.025 0.000 1.146 941 G CA 1.009 46.151 45.100 0.070 0.000 0.769 941 G HN 0.521 nan 8.290 nan 0.000 0.547 942 S N 0.348 116.038 115.700 -0.016 0.000 2.447 942 S HA -0.005 4.078 4.470 -0.645 0.000 0.233 942 S C 1.974 176.525 174.600 -0.082 0.000 1.006 942 S CA 0.675 58.863 58.200 -0.021 0.000 0.957 942 S CB -0.082 63.132 63.200 0.023 0.000 0.773 942 S HN 0.232 nan 8.310 nan 0.000 0.507 943 R N 1.005 121.399 120.500 -0.178 0.000 2.334 943 R HA 0.316 4.269 4.340 -0.645 0.000 0.220 943 R C 0.323 176.576 176.300 -0.078 0.000 0.917 943 R CA -0.019 55.977 56.100 -0.173 0.000 1.073 943 R CB -0.848 29.262 30.300 -0.316 0.000 1.056 943 R HN 0.533 nan 8.270 nan 0.000 0.506 944 R N -0.868 119.616 120.500 -0.027 0.000 3.651 944 R HA -0.170 3.783 4.340 -0.645 0.000 0.292 944 R C -0.347 175.978 176.300 0.042 0.000 1.161 944 R CA 0.912 57.025 56.100 0.023 0.000 0.787 944 R CB -2.771 27.538 30.300 0.016 0.000 1.249 944 R HN 0.243 nan 8.270 nan 0.000 0.476 945 C N 1.072 120.397 119.300 0.040 0.000 2.273 945 C HA 0.535 4.609 4.460 -0.645 0.000 0.328 945 C C 0.764 175.853 174.990 0.166 0.000 1.275 945 C CA -0.534 58.533 59.018 0.082 0.000 1.704 945 C CB 0.770 28.548 27.740 0.063 0.000 2.326 945 C HN 0.249 nan 8.230 nan 0.000 0.517 946 V N 7.729 127.771 119.914 0.213 0.000 2.407 946 V HA 0.226 3.959 4.120 -0.645 0.000 0.278 946 V C 1.211 177.467 176.094 0.270 0.000 1.037 946 V CA -0.129 62.350 62.300 0.298 0.000 0.900 946 V CB 1.035 33.113 31.823 0.425 0.000 0.983 946 V HN 1.004 nan 8.190 nan 0.000 0.459 947 H N 5.205 124.384 119.070 0.182 0.000 2.343 947 H HA -0.031 4.137 4.556 -0.646 0.000 0.303 947 H C 2.001 177.375 175.328 0.077 0.000 1.068 947 H CA 1.778 57.871 56.048 0.075 0.000 1.359 947 H CB 0.404 30.163 29.762 -0.006 0.000 1.402 947 H HN 0.746 nan 8.280 nan 0.000 0.515 948 R N -0.224 120.490 120.500 0.355 0.000 3.603 948 R HA -0.186 3.767 4.340 -0.645 0.000 0.479 948 R C -0.588 175.902 176.300 0.317 0.000 0.745 948 R CA 1.636 57.911 56.100 0.291 0.000 1.476 948 R CB -1.583 28.714 30.300 -0.006 0.000 2.147 948 R HN 0.418 nan 8.270 nan 0.000 0.447 949 D N -0.200 120.452 120.400 0.420 0.000 2.760 949 D HA 0.185 4.438 4.640 -0.645 0.000 0.314 949 D C -0.986 175.440 176.300 0.211 0.000 1.464 949 D CA -0.411 53.738 54.000 0.248 0.000 0.797 949 D CB 0.444 41.302 40.800 0.095 0.000 1.149 949 D HN 0.171 nan 8.370 nan 0.000 0.455 950 L N 1.618 122.943 121.223 0.170 0.000 2.477 950 L HA 0.544 4.497 4.340 -0.645 0.000 0.272 950 L C -0.282 176.624 176.870 0.059 0.000 1.157 950 L CA 0.438 55.240 54.840 -0.064 0.000 0.889 950 L CB 0.227 42.297 42.059 0.018 0.000 1.158 950 L HN 0.174 nan 8.230 nan 0.000 0.473 951 A N 3.837 126.632 122.820 -0.041 0.000 2.601 951 A HA 0.700 4.633 4.320 -0.645 0.000 0.291 951 A C 0.447 178.037 177.584 0.009 0.000 1.075 951 A CA -0.139 51.864 52.037 -0.056 0.000 0.671 951 A CB 0.413 19.040 19.000 -0.622 0.000 1.277 951 A HN 0.904 nan 8.150 nan 0.000 0.417 952 A N 0.501 123.391 122.820 0.116 0.000 1.972 952 A HA -0.123 3.810 4.320 -0.645 0.000 0.219 952 A C 1.915 179.512 177.584 0.023 0.000 1.169 952 A CA 1.933 54.023 52.037 0.088 0.000 0.635 952 A CB -0.594 18.495 19.000 0.148 0.000 0.810 952 A HN 1.065 nan 8.150 nan 0.000 0.446 953 R N -0.809 119.677 120.500 -0.023 0.000 2.237 953 R HA -0.014 3.939 4.340 -0.645 0.000 0.219 953 R C 0.199 176.473 176.300 -0.044 0.000 1.080 953 R CA 1.489 57.566 56.100 -0.039 0.000 0.995 953 R CB -0.368 29.882 30.300 -0.085 0.000 0.875 953 R HN 0.350 nan 8.270 nan 0.000 0.462 954 N N 0.423 119.089 118.700 -0.056 0.000 2.214 954 N HA 0.251 4.605 4.740 -0.645 0.000 0.214 954 N C -0.467 175.025 175.510 -0.029 0.000 1.132 954 N CA 0.079 53.107 53.050 -0.037 0.000 0.856 954 N CB 0.824 39.289 38.487 -0.037 0.000 1.020 954 N HN 0.203 nan 8.380 nan 0.000 0.509 955 I N 1.105 121.658 120.570 -0.028 0.000 2.493 955 I HA 0.346 4.130 4.170 -0.645 0.000 0.298 955 I C -0.213 175.876 176.117 -0.047 0.000 0.998 955 I CA -0.679 60.604 61.300 -0.029 0.000 1.137 955 I CB 1.972 39.957 38.000 -0.025 0.000 1.310 955 I HN -0.321 nan 8.210 nan 0.000 0.445 956 L N 5.446 126.633 121.223 -0.060 0.000 2.313 956 L HA 0.632 4.585 4.340 -0.645 0.000 0.268 956 L C -0.745 176.002 176.870 -0.204 0.000 1.010 956 L CA -1.163 53.615 54.840 -0.103 0.000 0.814 956 L CB 2.087 44.105 42.059 -0.069 0.000 1.304 956 L HN 0.215 nan 8.230 nan 0.000 0.441 957 V N 0.786 120.529 119.914 -0.285 0.000 2.357 957 V HA 0.133 3.866 4.120 -0.645 0.000 0.284 957 V C 0.708 176.583 176.094 -0.366 0.000 1.018 957 V CA -0.275 61.749 62.300 -0.459 0.000 0.841 957 V CB 1.281 32.600 31.823 -0.839 0.000 0.991 957 V HN 0.899 nan 8.190 nan 0.000 0.437 958 E N 3.888 123.878 120.200 -0.349 0.000 2.086 958 E HA 0.013 3.976 4.350 -0.645 0.000 0.190 958 E C 0.869 177.341 176.600 -0.213 0.000 0.975 958 E CA 1.019 57.230 56.400 -0.316 0.000 0.813 958 E CB 0.464 29.859 29.700 -0.508 0.000 0.768 958 E HN 0.817 nan 8.360 nan 0.000 0.457 959 S N -0.813 114.785 115.700 -0.169 0.000 2.656 959 S HA 0.093 4.176 4.470 -0.645 0.000 0.273 959 S C 0.493 175.053 174.600 -0.066 0.000 1.168 959 S CA -0.371 57.787 58.200 -0.070 0.000 0.817 959 S CB 1.220 64.441 63.200 0.034 0.000 1.146 959 S HN 0.174 nan 8.310 nan 0.000 0.475 960 E N 0.679 120.919 120.200 0.067 0.000 2.401 960 E HA -0.014 3.949 4.350 -0.645 0.000 0.199 960 E C 0.940 177.723 176.600 0.305 0.000 1.023 960 E CA 1.411 57.947 56.400 0.227 0.000 0.859 960 E CB -0.453 29.411 29.700 0.274 0.000 0.780 960 E HN 0.880 nan 8.360 nan 0.000 0.523 961 A N -0.034 122.927 122.820 0.234 0.000 2.564 961 A HA 0.201 4.135 4.320 -0.645 0.000 0.279 961 A C -0.223 177.555 177.584 0.324 0.000 1.232 961 A CA -0.263 51.928 52.037 0.257 0.000 0.950 961 A CB -0.298 18.784 19.000 0.136 0.000 1.138 961 A HN 0.387 nan 8.150 nan 0.000 0.526 962 H N -0.518 118.650 119.070 0.164 0.000 3.179 962 H HA 0.478 4.647 4.556 -0.644 0.000 0.331 962 H C -1.485 173.837 175.328 -0.010 0.000 1.013 962 H CA -0.628 55.495 56.048 0.124 0.000 1.430 962 H CB 1.861 31.673 29.762 0.082 0.000 1.895 962 H HN 0.272 nan 8.280 nan 0.000 0.468 963 V N 1.940 122.020 119.914 0.276 0.000 3.019 963 V HA 0.701 4.434 4.120 -0.645 0.000 0.317 963 V C -0.878 175.318 176.094 0.169 0.000 1.094 963 V CA -0.823 61.475 62.300 -0.003 0.000 1.000 963 V CB 2.183 33.900 31.823 -0.177 0.000 1.060 963 V HN 0.695 nan 8.190 nan 0.000 0.443 964 K N 2.480 122.905 120.400 0.042 0.000 2.498 964 K HA 0.607 4.540 4.320 -0.645 0.000 0.254 964 K C -1.387 175.274 176.600 0.102 0.000 0.933 964 K CA -0.696 55.663 56.287 0.120 0.000 0.806 964 K CB 2.775 35.291 32.500 0.025 0.000 1.301 964 K HN 0.694 nan 8.250 nan 0.000 0.432 965 I N 2.235 122.907 120.570 0.169 0.000 2.529 965 I HA 0.242 4.025 4.170 -0.645 0.000 0.284 965 I C 0.415 176.680 176.117 0.246 0.000 1.082 965 I CA 0.180 61.562 61.300 0.135 0.000 1.406 965 I CB 1.180 39.256 38.000 0.127 0.000 1.405 965 I HN 0.731 nan 8.210 nan 0.000 0.548 966 A N 3.818 126.722 122.820 0.140 0.000 2.686 966 A HA 0.607 4.540 4.320 -0.645 0.000 0.263 966 A C -0.257 177.356 177.584 0.049 0.000 1.264 966 A CA -0.293 51.876 52.037 0.219 0.000 0.799 966 A CB 0.681 19.767 19.000 0.144 0.000 1.363 966 A HN 0.757 nan 8.150 nan 0.000 0.507 967 D N -2.308 118.156 120.400 0.107 0.000 2.848 967 D HA -0.153 4.100 4.640 -0.645 0.000 0.245 967 D C -0.649 175.498 176.300 -0.254 0.000 1.122 967 D CA 0.719 54.718 54.000 -0.003 0.000 0.769 967 D CB -1.830 38.974 40.800 0.008 0.000 1.025 967 D HN 0.405 nan 8.370 nan 0.000 0.423 968 F N -0.308 119.619 119.950 -0.038 0.000 2.692 968 F HA 0.356 4.505 4.527 -0.629 0.000 0.303 968 F C 2.413 178.143 175.800 -0.117 0.000 1.114 968 F CA 0.272 58.186 58.000 -0.144 0.000 1.361 968 F CB 0.362 39.327 39.000 -0.058 0.000 1.063 968 F HN 0.341 nan 8.300 nan 0.000 0.550 969 G N -0.030 108.780 108.800 0.017 0.000 2.470 969 G HA2 -0.154 3.419 3.960 -0.645 0.000 0.220 969 G HA3 -0.154 3.419 3.960 -0.645 0.000 0.220 969 G C 1.373 176.266 174.900 -0.013 0.000 1.121 969 G CA 0.586 45.708 45.100 0.037 0.000 0.766 969 G HN 0.415 nan 8.290 nan 0.000 0.553 970 L N 0.241 121.407 121.223 -0.095 0.000 2.808 970 L HA 0.424 4.377 4.340 -0.645 0.000 0.246 970 L C 1.406 178.204 176.870 -0.121 0.000 1.153 970 L CA -0.527 54.255 54.840 -0.098 0.000 0.956 970 L CB 0.386 42.389 42.059 -0.093 0.000 1.270 970 L HN 0.171 nan 8.230 nan 0.000 0.528 971 A N 0.850 123.597 122.820 -0.121 0.000 2.386 971 A HA 0.504 4.438 4.320 -0.645 0.000 0.248 971 A C -0.017 177.528 177.584 -0.065 0.000 1.082 971 A CA 0.147 52.146 52.037 -0.063 0.000 0.789 971 A CB 0.478 19.514 19.000 0.059 0.000 1.025 971 A HN 0.192 nan 8.150 nan 0.000 0.490 972 K N 0.662 121.026 120.400 -0.061 0.000 2.477 972 K HA 0.535 4.468 4.320 -0.645 0.000 0.255 972 K C -1.538 175.016 176.600 -0.077 0.000 0.952 972 K CA -0.552 55.625 56.287 -0.184 0.000 0.826 972 K CB 2.115 34.264 32.500 -0.584 0.000 1.331 972 K HN 0.611 nan 8.250 nan 0.000 0.437 973 L N 3.375 124.540 121.223 -0.098 0.000 2.289 973 L HA 0.421 4.374 4.340 -0.645 0.000 0.285 973 L C -0.239 176.611 176.870 -0.033 0.000 1.049 973 L CA -0.918 53.896 54.840 -0.043 0.000 0.804 973 L CB 0.697 42.723 42.059 -0.055 0.000 1.195 973 L HN 0.372 nan 8.230 nan 0.000 0.428 974 L N 5.019 126.258 121.223 0.026 0.000 2.360 974 L HA 0.287 4.240 4.340 -0.645 0.000 0.276 974 L C -1.942 174.932 176.870 0.006 0.000 1.121 974 L CA -1.771 53.095 54.840 0.045 0.000 0.845 974 L CB 0.467 42.582 42.059 0.093 0.000 1.143 974 L HN 0.317 nan 8.230 nan 0.000 0.452 975 P HA 0.008 nan 4.420 nan 0.000 0.269 975 P C 0.847 178.143 177.300 -0.007 0.000 1.217 975 P CA -0.239 62.848 63.100 -0.021 0.000 0.783 975 P CB 0.611 32.290 31.700 -0.035 0.000 0.898 976 L N 0.849 122.068 121.223 -0.006 0.000 2.265 976 L HA -0.137 3.816 4.340 -0.645 0.000 0.215 976 L C 1.305 178.180 176.870 0.008 0.000 1.117 976 L CA 1.567 56.409 54.840 0.003 0.000 0.782 976 L CB -0.671 41.389 42.059 0.001 0.000 0.914 976 L HN 0.493 nan 8.230 nan 0.000 0.441 977 D N -1.163 119.237 120.400 0.000 0.000 2.402 977 D HA 0.048 4.301 4.640 -0.645 0.000 0.216 977 D C 0.375 176.675 176.300 0.001 0.000 1.128 977 D CA -0.079 53.925 54.000 0.005 0.000 0.833 977 D CB 0.298 41.099 40.800 0.001 0.000 0.971 977 D HN 0.076 nan 8.370 nan 0.000 0.503 978 K N 0.260 120.653 120.400 -0.012 0.000 2.553 978 K HA 0.206 4.140 4.320 -0.645 0.000 0.250 978 K C -1.119 175.475 176.600 -0.009 0.000 0.953 978 K CA -0.484 55.770 56.287 -0.055 0.000 0.800 978 K CB 1.589 33.992 32.500 -0.163 0.000 1.243 978 K HN -0.353 nan 8.250 nan 0.000 0.435 979 D N 3.138 123.590 120.400 0.087 0.000 2.368 979 D HA 0.102 4.356 4.640 -0.645 0.000 0.218 979 D C -0.635 175.827 176.300 0.271 0.000 1.112 979 D CA 0.453 54.553 54.000 0.167 0.000 0.834 979 D CB 0.042 40.946 40.800 0.173 0.000 0.953 979 D HN 0.435 nan 8.370 nan 0.000 0.505 980 Y N -0.935 119.427 120.300 0.103 0.000 2.655 980 Y HA 0.595 4.758 4.550 -0.645 0.000 0.336 980 Y C -1.393 174.615 175.900 0.179 0.000 1.154 980 Y CA -1.957 56.199 58.100 0.094 0.000 1.055 980 Y CB 0.667 39.136 38.460 0.015 0.000 1.295 980 Y HN -0.106 nan 8.280 nan 0.000 0.465 981 Y N -1.006 119.404 120.300 0.184 0.000 2.562 981 Y HA 0.831 4.995 4.550 -0.643 0.000 0.345 981 Y C -2.169 173.886 175.900 0.259 0.000 1.045 981 Y CA -1.831 56.318 58.100 0.081 0.000 1.028 981 Y CB 1.470 39.953 38.460 0.038 0.000 1.297 981 Y HN 0.562 nan 8.280 nan 0.000 0.463 982 V N 3.998 124.106 119.914 0.323 0.000 2.435 982 V HA 0.598 4.331 4.120 -0.645 0.000 0.290 982 V C 0.040 176.328 176.094 0.324 0.000 1.030 982 V CA -0.773 61.680 62.300 0.255 0.000 0.881 982 V CB 1.218 33.158 31.823 0.195 0.000 0.983 982 V HN 0.895 nan 8.190 nan 0.000 0.445 983 V N 2.585 122.682 119.914 0.305 0.000 2.716 983 V HA 0.787 4.520 4.120 -0.645 0.000 0.304 983 V C 1.106 177.283 176.094 0.138 0.000 1.053 983 V CA 0.280 62.724 62.300 0.239 0.000 0.984 983 V CB 1.159 33.124 31.823 0.236 0.000 1.021 983 V HN 0.913 nan 8.190 nan 0.000 0.467 984 R N 1.918 122.475 120.500 0.095 0.000 2.062 984 R HA 0.128 4.081 4.340 -0.645 0.000 0.226 984 R C 1.249 177.577 176.300 0.047 0.000 1.125 984 R CA 1.253 57.389 56.100 0.061 0.000 0.966 984 R CB -1.017 29.309 30.300 0.044 0.000 0.861 984 R HN 1.113 nan 8.270 nan 0.000 0.433 985 E N 1.366 121.595 120.200 0.049 0.000 2.266 985 E HA 0.448 4.411 4.350 -0.645 0.000 0.277 985 E C -2.719 173.906 176.600 0.043 0.000 1.018 985 E CA -2.662 53.762 56.400 0.040 0.000 0.840 985 E CB 1.010 30.737 29.700 0.045 0.000 1.082 985 E HN 0.450 nan 8.360 nan 0.000 0.395 986 P HA 0.184 nan 4.420 nan 0.000 0.267 986 P C 0.511 177.827 177.300 0.026 0.000 1.201 986 P CA 0.406 63.501 63.100 -0.008 0.000 0.775 986 P CB 0.387 32.065 31.700 -0.036 0.000 0.854 987 G N 1.302 110.110 108.800 0.013 0.000 2.616 987 G HA2 0.197 3.770 3.960 -0.645 0.000 0.268 987 G HA3 0.197 3.770 3.960 -0.645 0.000 0.268 987 G C 0.124 175.132 174.900 0.179 0.000 1.213 987 G CA -0.132 45.046 45.100 0.130 0.000 0.926 987 G HN 0.407 nan 8.290 nan 0.000 0.523 988 Q N -0.846 119.075 119.800 0.203 0.000 2.086 988 Q HA 0.230 4.184 4.340 -0.645 0.000 0.220 988 Q C 0.326 176.388 176.000 0.104 0.000 0.792 988 Q CA -0.100 55.778 55.803 0.125 0.000 1.062 988 Q CB 0.819 29.599 28.738 0.069 0.000 1.198 988 Q HN 0.417 nan 8.270 nan 0.000 0.466 989 S N 1.751 117.551 115.700 0.166 0.000 2.646 989 S HA 0.495 4.578 4.470 -0.645 0.000 0.276 989 S C -2.405 172.179 174.600 -0.027 0.000 1.222 989 S CA -0.907 57.296 58.200 0.005 0.000 1.014 989 S CB 0.896 64.036 63.200 -0.101 0.000 0.991 989 S HN 0.054 nan 8.310 nan 0.000 0.533 990 P HA 0.030 nan 4.420 nan 0.000 0.261 990 P C 0.834 178.101 177.300 -0.056 0.000 1.173 990 P CA 0.157 63.284 63.100 0.046 0.000 0.760 990 P CB 0.051 31.899 31.700 0.248 0.000 0.783 991 I N -1.310 119.074 120.570 -0.311 0.000 3.001 991 I HA -0.096 3.687 4.170 -0.645 0.000 0.268 991 I C 0.900 176.862 176.117 -0.259 0.000 1.267 991 I CA 1.080 62.228 61.300 -0.253 0.000 1.472 991 I CB -0.721 37.089 38.000 -0.317 0.000 1.089 991 I HN 0.124 nan 8.210 nan 0.000 0.468 992 F N -0.132 119.936 119.950 0.197 0.000 2.811 992 F HA 0.111 4.251 4.527 -0.645 0.000 0.301 992 F C 1.842 177.625 175.800 -0.029 0.000 1.151 992 F CA 0.267 58.273 58.000 0.010 0.000 1.412 992 F CB -0.226 38.761 39.000 -0.022 0.000 1.113 992 F HN 0.185 nan 8.300 nan 0.000 0.579 993 W N -1.533 119.831 121.300 0.108 0.000 3.107 993 W HA 0.150 4.425 4.660 -0.642 0.000 0.293 993 W C 0.029 176.685 176.519 0.229 0.000 1.239 993 W CA -0.287 57.168 57.345 0.183 0.000 1.653 993 W CB -0.252 29.257 29.460 0.082 0.000 1.068 993 W HN -0.051 nan 8.180 nan 0.000 0.615 994 Y N 1.192 121.680 120.300 0.314 0.000 2.346 994 Y HA 0.299 4.462 4.550 -0.646 0.000 0.330 994 Y C 1.010 176.688 175.900 -0.370 0.000 1.178 994 Y CA -0.739 57.392 58.100 0.051 0.000 1.331 994 Y CB 0.568 38.997 38.460 -0.053 0.000 1.253 994 Y HN -0.270 nan 8.280 nan 0.000 0.529 995 A N 5.048 127.587 122.820 -0.469 0.000 2.366 995 A HA 0.194 4.127 4.320 -0.645 0.000 0.249 995 A C -1.668 175.366 177.584 -0.917 0.000 1.084 995 A CA -1.358 49.916 52.037 -1.270 0.000 0.794 995 A CB 0.024 18.618 19.000 -0.677 0.000 1.034 995 A HN 0.592 nan 8.150 nan 0.000 0.491 996 P HA -0.217 nan 4.420 nan 0.000 0.216 996 P C 1.318 178.355 177.300 -0.438 0.000 1.153 996 P CA 1.746 64.493 63.100 -0.589 0.000 0.858 996 P CB 0.048 31.460 31.700 -0.480 0.000 0.789 997 E N -0.242 119.699 120.200 -0.431 0.000 2.204 997 E HA -0.096 3.867 4.350 -0.645 0.000 0.194 997 E C 1.529 177.863 176.600 -0.442 0.000 0.989 997 E CA 1.350 57.532 56.400 -0.363 0.000 0.824 997 E CB -1.045 28.468 29.700 -0.312 0.000 0.756 997 E HN 0.183 nan 8.360 nan 0.000 0.477 998 S N 1.391 116.738 115.700 -0.589 0.000 2.371 998 S HA 0.029 4.112 4.470 -0.645 0.000 0.224 998 S C 2.198 176.450 174.600 -0.579 0.000 1.029 998 S CA 0.803 58.512 58.200 -0.817 0.000 0.978 998 S CB -0.287 62.226 63.200 -1.146 0.000 0.833 998 S HN 0.181 nan 8.310 nan 0.000 0.466 999 L N 1.849 122.796 121.223 -0.459 0.000 2.046 999 L HA -0.128 3.825 4.340 -0.645 0.000 0.208 999 L C 2.793 179.505 176.870 -0.264 0.000 1.077 999 L CA 1.542 56.179 54.840 -0.339 0.000 0.747 999 L CB -0.705 41.192 42.059 -0.269 0.000 0.896 999 L HN 0.450 nan 8.230 nan 0.000 0.432 1000 S N -2.158 113.388 115.700 -0.256 0.000 2.404 1000 S HA -0.049 4.034 4.470 -0.645 0.000 0.223 1000 S C 1.233 175.732 174.600 -0.168 0.000 1.040 1000 S CA 0.671 58.758 58.200 -0.189 0.000 0.957 1000 S CB 0.045 63.139 63.200 -0.176 0.000 0.826 1000 S HN 0.386 nan 8.310 nan 0.000 0.491 1001 D N 0.972 121.253 120.400 -0.199 0.000 2.540 1001 D HA 0.227 4.480 4.640 -0.645 0.000 0.229 1001 D C -0.553 175.662 176.300 -0.142 0.000 1.250 1001 D CA -0.127 53.782 54.000 -0.151 0.000 0.817 1001 D CB 0.229 40.942 40.800 -0.145 0.000 1.060 1001 D HN 0.187 nan 8.370 nan 0.000 0.508 1002 N N 1.013 119.591 118.700 -0.204 0.000 2.725 1002 N HA -0.184 4.169 4.740 -0.645 0.000 0.249 1002 N C -0.262 175.167 175.510 -0.134 0.000 1.103 1002 N CA 0.624 53.591 53.050 -0.138 0.000 0.707 1002 N CB -1.653 36.846 38.487 0.020 0.000 1.043 1002 N HN 0.458 nan 8.380 nan 0.000 0.553 1003 I N 0.386 120.754 120.570 -0.337 0.000 2.365 1003 I HA 0.329 4.112 4.170 -0.645 0.000 0.291 1003 I C 0.209 175.984 176.117 -0.569 0.000 1.004 1003 I CA -0.296 60.840 61.300 -0.273 0.000 1.311 1003 I CB 0.433 38.285 38.000 -0.247 0.000 1.401 1003 I HN -0.151 nan 8.210 nan 0.000 0.491 1004 F N 3.923 123.635 119.950 -0.396 0.000 2.563 1004 F HA 0.659 4.801 4.527 -0.642 0.000 0.316 1004 F C 0.244 175.896 175.800 -0.246 0.000 1.076 1004 F CA -0.374 57.392 58.000 -0.389 0.000 0.921 1004 F CB 2.199 40.833 39.000 -0.611 0.000 1.209 1004 F HN 0.486 nan 8.300 nan 0.000 0.462 1005 S N 1.037 116.829 115.700 0.152 0.000 2.636 1005 S HA 0.473 4.556 4.470 -0.645 0.000 0.268 1005 S C 0.183 174.934 174.600 0.252 0.000 1.159 1005 S CA -1.105 57.215 58.200 0.201 0.000 0.815 1005 S CB 1.708 65.001 63.200 0.155 0.000 1.130 1005 S HN 0.626 nan 8.310 nan 0.000 0.471 1006 R N 0.139 120.786 120.500 0.246 0.000 2.152 1006 R HA -0.025 3.928 4.340 -0.645 0.000 0.232 1006 R C 1.659 178.109 176.300 0.250 0.000 1.117 1006 R CA 1.449 57.721 56.100 0.285 0.000 0.981 1006 R CB -0.277 30.177 30.300 0.257 0.000 0.870 1006 R HN 0.534 nan 8.270 nan 0.000 0.451 1007 Q N -0.225 119.675 119.800 0.165 0.000 2.331 1007 Q HA -0.023 3.930 4.340 -0.645 0.000 0.203 1007 Q C 2.094 178.199 176.000 0.174 0.000 0.944 1007 Q CA 1.458 57.329 55.803 0.113 0.000 0.892 1007 Q CB 0.214 28.995 28.738 0.071 0.000 0.983 1007 Q HN 0.368 nan 8.270 nan 0.000 0.482 1008 S N 0.610 116.419 115.700 0.182 0.000 2.406 1008 S HA -0.112 3.971 4.470 -0.645 0.000 0.228 1008 S C 1.365 176.200 174.600 0.391 0.000 1.020 1008 S CA 0.964 59.295 58.200 0.219 0.000 0.965 1008 S CB -0.078 63.164 63.200 0.070 0.000 0.798 1008 S HN 0.113 nan 8.310 nan 0.000 0.488 1009 D N 1.767 122.415 120.400 0.415 0.000 2.149 1009 D HA -0.043 4.210 4.640 -0.645 0.000 0.198 1009 D C 2.077 178.725 176.300 0.579 0.000 0.990 1009 D CA 0.959 55.274 54.000 0.525 0.000 0.839 1009 D CB -0.539 40.595 40.800 0.557 0.000 0.948 1009 D HN 0.328 nan 8.370 nan 0.000 0.460 1010 V N 0.847 120.944 119.914 0.304 0.000 2.343 1010 V HA -0.213 3.520 4.120 -0.645 0.000 0.247 1010 V C 2.196 178.478 176.094 0.314 0.000 1.051 1010 V CA 1.373 63.676 62.300 0.005 0.000 1.036 1010 V CB -0.527 31.103 31.823 -0.321 0.000 0.654 1010 V HN 0.399 nan 8.190 nan 0.000 0.451 1011 W N 1.241 122.676 121.300 0.225 0.000 2.317 1011 W HA -0.242 4.031 4.660 -0.646 0.000 0.318 1011 W C 2.553 179.344 176.519 0.455 0.000 1.227 1011 W CA 2.354 59.910 57.345 0.352 0.000 1.269 1011 W CB -0.619 29.011 29.460 0.285 0.000 1.155 1011 W HN 0.334 nan 8.180 nan 0.000 0.484 1012 S N 0.668 116.824 115.700 0.760 0.000 2.383 1012 S HA -0.239 3.845 4.470 -0.645 0.000 0.229 1012 S C 1.543 176.481 174.600 0.564 0.000 1.030 1012 S CA 1.608 60.218 58.200 0.683 0.000 1.002 1012 S CB -1.061 62.518 63.200 0.631 0.000 0.829 1012 S HN 0.330 nan 8.310 nan 0.000 0.467 1013 F N 2.675 122.860 119.950 0.393 0.000 2.161 1013 F HA -0.036 4.104 4.527 -0.645 0.000 0.300 1013 F C 2.243 178.153 175.800 0.183 0.000 1.089 1013 F CA 1.142 59.334 58.000 0.318 0.000 1.282 1013 F CB -0.992 38.270 39.000 0.437 0.000 1.010 1013 F HN 0.211 nan 8.300 nan 0.000 0.485 1014 G N -0.047 108.767 108.800 0.023 0.000 2.440 1014 G HA2 -0.235 3.338 3.960 -0.645 0.000 0.218 1014 G HA3 -0.235 3.338 3.960 -0.645 0.000 0.218 1014 G C 1.716 176.620 174.900 0.006 0.000 1.154 1014 G CA 1.327 46.204 45.100 -0.372 0.000 0.767 1014 G HN 0.348 nan 8.290 nan 0.000 0.552 1015 V N 0.502 120.638 119.914 0.370 0.000 2.427 1015 V HA -0.144 3.589 4.120 -0.645 0.000 0.248 1015 V C 2.989 179.239 176.094 0.260 0.000 1.051 1015 V CA 1.291 63.773 62.300 0.303 0.000 1.048 1015 V CB -0.361 31.454 31.823 -0.013 0.000 0.666 1015 V HN 0.244 nan 8.190 nan 0.000 0.456 1016 V N -0.081 119.968 119.914 0.225 0.000 2.343 1016 V HA -0.263 3.470 4.120 -0.645 0.000 0.247 1016 V C 2.348 178.443 176.094 0.001 0.000 1.051 1016 V CA 1.934 64.329 62.300 0.157 0.000 1.036 1016 V CB -0.540 31.357 31.823 0.124 0.000 0.654 1016 V HN 0.446 nan 8.190 nan 0.000 0.451 1017 L N -1.334 119.762 121.223 -0.211 0.000 2.042 1017 L HA -0.238 3.715 4.340 -0.645 0.000 0.210 1017 L C 2.474 179.405 176.870 0.102 0.000 1.076 1017 L CA 2.168 56.928 54.840 -0.133 0.000 0.749 1017 L CB -0.710 41.146 42.059 -0.338 0.000 0.893 1017 L HN 0.409 nan 8.230 nan 0.000 0.432 1018 Y N 1.098 121.402 120.300 0.006 0.000 2.128 1018 Y HA -0.309 3.854 4.550 -0.646 0.000 0.284 1018 Y C 2.530 178.477 175.900 0.079 0.000 1.154 1018 Y CA 1.938 60.085 58.100 0.079 0.000 1.149 1018 Y CB -0.098 38.450 38.460 0.146 0.000 0.976 1018 Y HN 0.192 nan 8.280 nan 0.000 0.505 1019 E N 0.100 120.434 120.200 0.223 0.000 2.051 1019 E HA -0.234 3.729 4.350 -0.645 0.000 0.192 1019 E C 2.256 178.851 176.600 -0.007 0.000 0.991 1019 E CA 1.497 57.987 56.400 0.151 0.000 0.799 1019 E CB -0.371 29.497 29.700 0.279 0.000 0.748 1019 E HN 0.494 nan 8.360 nan 0.000 0.449 1020 L N -0.161 121.048 121.223 -0.025 0.000 2.013 1020 L HA -0.210 3.743 4.340 -0.645 0.000 0.212 1020 L C 2.160 178.707 176.870 -0.538 0.000 1.073 1020 L CA 1.319 56.031 54.840 -0.213 0.000 0.753 1020 L CB -0.268 41.692 42.059 -0.165 0.000 0.890 1020 L HN 0.107 nan 8.230 nan 0.000 0.432 1021 F N -0.927 118.824 119.950 -0.331 0.000 2.811 1021 F HA -0.060 4.080 4.527 -0.645 0.000 0.301 1021 F C 2.234 177.820 175.800 -0.356 0.000 1.151 1021 F CA 0.982 58.754 58.000 -0.380 0.000 1.412 1021 F CB -0.362 38.476 39.000 -0.270 0.000 1.113 1021 F HN 0.132 nan 8.300 nan 0.000 0.579 1022 T N -5.048 109.355 114.554 -0.251 0.000 3.069 1022 T HA 0.015 3.979 4.350 -0.645 0.000 0.252 1022 T C 0.302 175.045 174.700 0.073 0.000 1.053 1022 T CA -0.129 61.888 62.100 -0.138 0.000 0.964 1022 T CB -0.947 67.754 68.868 -0.280 0.000 1.005 1022 T HN 0.262 nan 8.240 nan 0.000 0.532 1023 Y N -0.060 120.194 120.300 -0.077 0.000 3.396 1023 Y HA -0.292 3.871 4.550 -0.645 0.000 0.214 1023 Y C 1.392 177.293 175.900 0.002 0.000 1.203 1023 Y CA -0.058 58.021 58.100 -0.034 0.000 1.401 1023 Y CB -2.932 35.504 38.460 -0.040 0.000 1.409 1023 Y HN 0.492 nan 8.280 nan 0.000 0.594 1024 C N 0.086 119.451 119.300 0.108 0.000 4.274 1024 C HA -0.270 3.803 4.460 -0.645 0.000 0.297 1024 C C 1.015 176.072 174.990 0.112 0.000 1.446 1024 C CA 0.452 59.547 59.018 0.128 0.000 2.016 1024 C CB -1.628 26.196 27.740 0.141 0.000 1.273 1024 C HN 0.737 nan 8.230 nan 0.000 0.782 1025 D N 0.494 120.950 120.400 0.093 0.000 2.487 1025 D HA 0.044 4.297 4.640 -0.645 0.000 0.243 1025 D C 1.263 177.601 176.300 0.064 0.000 1.154 1025 D CA 0.503 54.541 54.000 0.064 0.000 0.876 1025 D CB 0.932 41.759 40.800 0.045 0.000 1.161 1025 D HN 0.475 nan 8.370 nan 0.000 0.478 1026 K N 1.816 122.248 120.400 0.054 0.000 2.209 1026 K HA -0.108 3.825 4.320 -0.645 0.000 0.204 1026 K C 2.205 178.826 176.600 0.036 0.000 1.048 1026 K CA 1.283 57.604 56.287 0.056 0.000 0.940 1026 K CB -0.568 31.960 32.500 0.046 0.000 0.729 1026 K HN 0.691 nan 8.250 nan 0.000 0.451 1027 S N 0.247 115.960 115.700 0.022 0.000 2.428 1027 S HA -0.107 3.976 4.470 -0.645 0.000 0.230 1027 S C 1.986 176.588 174.600 0.003 0.000 1.014 1027 S CA 0.867 59.072 58.200 0.008 0.000 0.957 1027 S CB -0.783 62.418 63.200 0.002 0.000 0.784 1027 S HN 0.684 nan 8.310 nan 0.000 0.499 1028 C N 2.466 121.777 119.300 0.018 0.000 2.742 1028 C HA 0.676 4.749 4.460 -0.645 0.000 0.283 1028 C C 0.988 176.040 174.990 0.103 0.000 1.451 1028 C CA -0.991 58.048 59.018 0.035 0.000 1.785 1028 C CB -1.923 25.834 27.740 0.028 0.000 2.664 1028 C HN 0.510 nan 8.230 nan 0.000 0.544 1029 S N 1.240 116.980 115.700 0.067 0.000 2.576 1029 S HA 0.309 4.392 4.470 -0.645 0.000 0.272 1029 S C -1.391 173.166 174.600 -0.072 0.000 1.352 1029 S CA -0.188 58.071 58.200 0.098 0.000 1.021 1029 S CB 0.501 63.761 63.200 0.100 0.000 0.887 1029 S HN 0.252 nan 8.310 nan 0.000 0.542 1030 P HA -0.179 nan 4.420 nan 0.000 0.216 1030 P C 1.960 178.892 177.300 -0.614 0.000 1.153 1030 P CA 2.016 64.786 63.100 -0.550 0.000 0.858 1030 P CB -0.259 30.936 31.700 -0.842 0.000 0.789 1031 S N -0.436 114.886 115.700 -0.630 0.000 2.348 1031 S HA -0.161 3.922 4.470 -0.645 0.000 0.221 1031 S C 2.160 176.381 174.600 -0.632 0.000 1.033 1031 S CA 1.361 58.858 58.200 -1.173 0.000 1.010 1031 S CB -1.613 61.387 63.200 -0.334 0.000 0.891 1031 S HN 0.131 nan 8.310 nan 0.000 0.442 1032 A N 1.891 124.540 122.820 -0.285 0.000 1.883 1032 A HA -0.123 3.810 4.320 -0.645 0.000 0.217 1032 A C 2.239 179.721 177.584 -0.170 0.000 1.186 1032 A CA 2.049 53.993 52.037 -0.156 0.000 0.624 1032 A CB -1.009 17.949 19.000 -0.070 0.000 0.822 1032 A HN 0.596 nan 8.150 nan 0.000 0.444 1033 E N -0.956 119.109 120.200 -0.224 0.000 2.072 1033 E HA -0.068 3.896 4.350 -0.645 0.000 0.190 1033 E C 1.585 178.043 176.600 -0.237 0.000 0.982 1033 E CA 1.008 57.270 56.400 -0.229 0.000 0.803 1033 E CB -0.454 29.080 29.700 -0.277 0.000 0.755 1033 E HN 0.481 nan 8.360 nan 0.000 0.453 1034 F N 0.579 120.332 119.950 -0.328 0.000 2.102 1034 F HA -0.083 4.056 4.527 -0.646 0.000 0.298 1034 F C 2.154 177.877 175.800 -0.129 0.000 1.105 1034 F CA 1.043 58.902 58.000 -0.234 0.000 1.239 1034 F CB -0.612 38.257 39.000 -0.219 0.000 0.991 1034 F HN 0.052 nan 8.300 nan 0.000 0.474 1035 L N -0.643 120.585 121.223 0.010 0.000 2.042 1035 L HA -0.249 3.705 4.340 -0.645 0.000 0.210 1035 L C 2.687 179.581 176.870 0.040 0.000 1.076 1035 L CA 1.436 56.311 54.840 0.059 0.000 0.749 1035 L CB -0.582 41.491 42.059 0.024 0.000 0.893 1035 L HN 0.055 nan 8.230 nan 0.000 0.432 1036 R N 0.151 120.649 120.500 -0.004 0.000 2.081 1036 R HA -0.173 3.780 4.340 -0.645 0.000 0.235 1036 R C 2.325 178.632 176.300 0.011 0.000 1.131 1036 R CA 1.596 57.693 56.100 -0.004 0.000 0.960 1036 R CB -0.155 30.127 30.300 -0.030 0.000 0.856 1036 R HN 0.296 nan 8.270 nan 0.000 0.436 1037 M N 0.007 119.617 119.600 0.017 0.000 2.229 1037 M HA -0.089 4.004 4.480 -0.645 0.000 0.264 1037 M C 0.783 177.119 176.300 0.061 0.000 1.063 1037 M CA 1.085 56.407 55.300 0.036 0.000 1.114 1037 M CB -0.006 32.624 32.600 0.051 0.000 1.387 1037 M HN 0.114 nan 8.290 nan 0.000 0.420 1038 M N 0.313 119.963 119.600 0.082 0.000 2.228 1038 M HA 0.343 4.436 4.480 -0.645 0.000 0.351 1038 M C 0.354 176.683 176.300 0.048 0.000 1.233 1038 M CA 0.082 55.426 55.300 0.072 0.000 1.129 1038 M CB 0.618 33.274 32.600 0.094 0.000 1.604 1038 M HN 0.265 nan 8.290 nan 0.000 0.457 1045 P HA 0.565 nan 4.420 nan 0.000 0.269 1045 P C 1.078 178.372 177.300 -0.010 0.000 1.209 1045 P CA 0.535 63.631 63.100 -0.008 0.000 0.776 1045 P CB 1.254 32.945 31.700 -0.016 0.000 0.876 1046 A N 2.168 124.987 122.820 -0.001 0.000 1.948 1046 A HA -0.210 3.723 4.320 -0.645 0.000 0.220 1046 A C 1.949 179.510 177.584 -0.039 0.000 1.177 1046 A CA 1.778 53.817 52.037 0.003 0.000 0.636 1046 A CB -1.281 17.735 19.000 0.027 0.000 0.815 1046 A HN 0.661 nan 8.150 nan 0.000 0.449 1047 L N -0.646 120.541 121.223 -0.061 0.000 2.027 1047 L HA -0.141 3.812 4.340 -0.645 0.000 0.206 1047 L C 2.648 179.464 176.870 -0.090 0.000 1.074 1047 L CA 1.978 56.762 54.840 -0.093 0.000 0.745 1047 L CB -0.244 41.764 42.059 -0.085 0.000 0.898 1047 L HN 0.335 nan 8.230 nan 0.000 0.433 1048 S N -0.883 114.777 115.700 -0.066 0.000 2.368 1048 S HA -0.234 3.849 4.470 -0.645 0.000 0.225 1048 S C 2.186 176.754 174.600 -0.053 0.000 1.030 1048 S CA 1.420 59.584 58.200 -0.060 0.000 0.999 1048 S CB -0.357 62.817 63.200 -0.043 0.000 0.844 1048 S HN 0.455 nan 8.310 nan 0.000 0.459 1049 R N 0.951 121.427 120.500 -0.039 0.000 2.073 1049 R HA 0.030 3.983 4.340 -0.645 0.000 0.234 1049 R C 2.206 178.480 176.300 -0.043 0.000 1.134 1049 R CA 1.322 57.407 56.100 -0.025 0.000 0.952 1049 R CB -1.387 28.913 30.300 0.000 0.000 0.850 1049 R HN 0.484 nan 8.270 nan 0.000 0.433 1050 L N 0.602 121.780 121.223 -0.075 0.000 2.017 1050 L HA 0.070 4.023 4.340 -0.645 0.000 0.208 1050 L C 2.431 179.206 176.870 -0.158 0.000 1.073 1050 L CA 1.903 56.654 54.840 -0.147 0.000 0.745 1050 L CB -0.771 41.156 42.059 -0.220 0.000 0.894 1050 L HN 0.373 nan 8.230 nan 0.000 0.432 1051 L N -0.672 120.467 121.223 -0.140 0.000 2.013 1051 L HA -0.298 3.655 4.340 -0.645 0.000 0.212 1051 L C 2.575 179.391 176.870 -0.090 0.000 1.073 1051 L CA 1.889 56.649 54.840 -0.133 0.000 0.753 1051 L CB -0.293 41.690 42.059 -0.128 0.000 0.890 1051 L HN 0.440 nan 8.230 nan 0.000 0.432 1052 E N -0.265 119.896 120.200 -0.065 0.000 2.038 1052 E HA -0.317 3.646 4.350 -0.645 0.000 0.195 1052 E C 2.164 178.750 176.600 -0.022 0.000 1.000 1052 E CA 1.634 58.011 56.400 -0.038 0.000 0.803 1052 E CB -0.234 29.450 29.700 -0.026 0.000 0.750 1052 E HN 0.439 nan 8.360 nan 0.000 0.448 1053 L N 0.887 122.098 121.223 -0.020 0.000 2.013 1053 L HA -0.248 3.705 4.340 -0.645 0.000 0.212 1053 L C 2.268 179.151 176.870 0.023 0.000 1.073 1053 L CA 1.341 56.188 54.840 0.010 0.000 0.753 1053 L CB -0.126 41.945 42.059 0.021 0.000 0.890 1053 L HN 0.158 nan 8.230 nan 0.000 0.432 1054 L N -0.705 120.515 121.223 -0.006 0.000 2.056 1054 L HA -0.209 3.744 4.340 -0.645 0.000 0.207 1054 L C 2.501 179.397 176.870 0.043 0.000 1.078 1054 L CA 1.459 56.324 54.840 0.041 0.000 0.749 1054 L CB -0.601 41.463 42.059 0.008 0.000 0.901 1054 L HN 0.310 nan 8.230 nan 0.000 0.433 1055 E N 0.126 120.325 120.200 -0.003 0.000 2.153 1055 E HA -0.221 3.742 4.350 -0.645 0.000 0.194 1055 E C 1.924 178.532 176.600 0.013 0.000 0.988 1055 E CA 0.949 57.347 56.400 -0.003 0.000 0.811 1055 E CB -0.010 29.672 29.700 -0.031 0.000 0.746 1055 E HN 0.514 nan 8.360 nan 0.000 0.466 1056 E N -0.656 119.554 120.200 0.016 0.000 2.409 1056 E HA -0.078 3.885 4.350 -0.645 0.000 0.198 1056 E C 1.114 177.735 176.600 0.036 0.000 1.024 1056 E CA 0.460 56.873 56.400 0.022 0.000 0.861 1056 E CB 0.155 29.867 29.700 0.020 0.000 0.788 1056 E HN 0.406 nan 8.360 nan 0.000 0.521 1057 G N 1.014 109.845 108.800 0.053 0.000 2.179 1057 G HA2 -0.257 3.316 3.960 -0.645 0.000 0.220 1057 G HA3 -0.257 3.316 3.960 -0.645 0.000 0.220 1057 G C 0.034 174.977 174.900 0.073 0.000 0.990 1057 G CA -0.298 44.843 45.100 0.068 0.000 0.646 1057 G HN 0.197 nan 8.290 nan 0.000 0.517 1058 Q N 0.247 120.090 119.800 0.070 0.000 2.340 1058 Q HA 0.615 4.568 4.340 -0.645 0.000 0.249 1058 Q C 0.382 176.432 176.000 0.084 0.000 0.957 1058 Q CA 0.062 55.908 55.803 0.071 0.000 0.882 1058 Q CB 0.769 29.551 28.738 0.074 0.000 1.235 1058 Q HN 0.290 nan 8.270 nan 0.000 0.439 1059 R N 1.192 121.712 120.500 0.034 0.000 2.817 1059 R HA 0.455 4.408 4.340 -0.645 0.000 0.268 1059 R C -0.689 175.469 176.300 -0.237 0.000 1.027 1059 R CA -1.070 54.977 56.100 -0.088 0.000 0.928 1059 R CB 0.760 31.050 30.300 -0.017 0.000 1.228 1059 R HN 0.556 nan 8.270 nan 0.000 0.469 1060 L N 3.608 124.459 121.223 -0.621 0.000 2.514 1060 L HA 0.092 4.046 4.340 -0.645 0.000 0.280 1060 L C -1.542 175.244 176.870 -0.139 0.000 1.223 1060 L CA -0.933 53.505 54.840 -0.672 0.000 0.864 1060 L CB 0.010 41.357 42.059 -1.187 0.000 1.118 1060 L HN 0.252 nan 8.230 nan 0.000 0.494 1061 P HA 0.146 nan 4.420 nan 0.000 0.277 1061 P C -0.867 176.440 177.300 0.012 0.000 1.240 1061 P CA -0.626 62.473 63.100 -0.002 0.000 0.798 1061 P CB 0.886 32.563 31.700 -0.038 0.000 0.979 1062 A N 3.856 126.487 122.820 -0.315 0.000 2.567 1062 A HA 0.224 4.157 4.320 -0.645 0.000 0.240 1062 A C -1.858 175.601 177.584 -0.209 0.000 1.053 1062 A CA -0.591 51.124 52.037 -0.536 0.000 0.755 1062 A CB -1.708 16.713 19.000 -0.965 0.000 0.978 1062 A HN 0.421 nan 8.150 nan 0.000 0.507 1063 P HA 0.141 nan 4.420 nan 0.000 0.267 1063 P C -2.414 174.820 177.300 -0.110 0.000 1.201 1063 P CA -0.577 62.409 63.100 -0.189 0.000 0.775 1063 P CB -0.320 31.233 31.700 -0.246 0.000 0.854 1064 P HA -0.006 nan 4.420 nan 0.000 0.261 1064 P C 0.304 177.602 177.300 -0.004 0.000 1.183 1064 P CA 1.319 64.399 63.100 -0.034 0.000 0.761 1064 P CB -0.170 31.520 31.700 -0.016 0.000 0.785 1065 A N 1.922 124.737 122.820 -0.009 0.000 2.945 1065 A HA -0.257 3.676 4.320 -0.645 0.000 0.263 1065 A C 0.876 178.475 177.584 0.026 0.000 1.293 1065 A CA 0.746 52.792 52.037 0.015 0.000 0.944 1065 A CB -2.279 16.747 19.000 0.043 0.000 1.093 1065 A HN 0.662 nan 8.150 nan 0.000 0.786 1066 C N 1.276 120.566 119.300 -0.017 0.000 2.634 1066 C HA 0.492 4.565 4.460 -0.645 0.000 0.418 1066 C C -1.425 173.511 174.990 -0.090 0.000 1.373 1066 C CA -0.904 58.080 59.018 -0.057 0.000 1.756 1066 C CB -0.517 27.128 27.740 -0.158 0.000 2.589 1066 C HN 0.573 nan 8.230 nan 0.000 0.602 1067 P HA 0.175 nan 4.420 nan 0.000 0.267 1067 P C 0.335 177.563 177.300 -0.120 0.000 1.205 1067 P CA 0.361 63.400 63.100 -0.101 0.000 0.765 1067 P CB 0.589 32.228 31.700 -0.101 0.000 0.828 1068 A N 3.853 126.637 122.820 -0.060 0.000 1.948 1068 A HA -0.269 3.664 4.320 -0.645 0.000 0.220 1068 A C 1.780 179.330 177.584 -0.058 0.000 1.177 1068 A CA 1.894 53.917 52.037 -0.024 0.000 0.636 1068 A CB -0.934 18.059 19.000 -0.012 0.000 0.815 1068 A HN 0.592 nan 8.150 nan 0.000 0.449 1069 E N -0.343 119.804 120.200 -0.089 0.000 2.110 1069 E HA -0.082 3.882 4.350 -0.645 0.000 0.193 1069 E C 1.866 178.368 176.600 -0.162 0.000 0.988 1069 E CA 1.166 57.502 56.400 -0.106 0.000 0.804 1069 E CB -0.519 29.130 29.700 -0.085 0.000 0.745 1069 E HN 0.372 nan 8.360 nan 0.000 0.458 1070 V N 0.980 120.752 119.914 -0.235 0.000 2.307 1070 V HA -0.279 3.454 4.120 -0.645 0.000 0.245 1070 V C 2.378 178.286 176.094 -0.310 0.000 1.045 1070 V CA 2.082 64.159 62.300 -0.370 0.000 1.024 1070 V CB -0.661 30.696 31.823 -0.776 0.000 0.651 1070 V HN 0.467 nan 8.190 nan 0.000 0.449 1071 H N 0.133 119.001 119.070 -0.337 0.000 2.352 1071 H HA -0.183 3.986 4.556 -0.645 0.000 0.299 1071 H C 2.362 177.548 175.328 -0.236 0.000 1.097 1071 H CA 1.699 57.592 56.048 -0.258 0.000 1.311 1071 H CB 0.294 29.957 29.762 -0.165 0.000 1.377 1071 H HN 0.393 nan 8.280 nan 0.000 0.504 1072 E N 0.854 120.865 120.200 -0.314 0.000 2.118 1072 E HA -0.153 3.810 4.350 -0.645 0.000 0.195 1072 E C 2.655 179.068 176.600 -0.311 0.000 0.992 1072 E CA 0.597 56.800 56.400 -0.327 0.000 0.804 1072 E CB -0.252 29.332 29.700 -0.194 0.000 0.741 1072 E HN 0.569 nan 8.360 nan 0.000 0.458 1073 L N -0.006 121.049 121.223 -0.280 0.000 2.056 1073 L HA -0.137 3.816 4.340 -0.645 0.000 0.207 1073 L C 2.675 179.299 176.870 -0.410 0.000 1.078 1073 L CA 0.870 55.552 54.840 -0.264 0.000 0.749 1073 L CB -0.405 41.542 42.059 -0.187 0.000 0.901 1073 L HN 0.144 nan 8.230 nan 0.000 0.433 1074 M N -0.300 118.962 119.600 -0.564 0.000 2.082 1074 M HA -0.271 3.822 4.480 -0.645 0.000 0.258 1074 M C 2.287 177.871 176.300 -1.193 0.000 1.069 1074 M CA 1.921 56.594 55.300 -1.044 0.000 1.102 1074 M CB -0.435 31.510 32.600 -1.092 0.000 1.336 1074 M HN 0.126 nan 8.290 nan 0.000 0.404 1075 K N 0.328 120.315 120.400 -0.688 0.000 2.097 1075 K HA -0.105 3.828 4.320 -0.645 0.000 0.206 1075 K C 1.885 178.345 176.600 -0.233 0.000 1.049 1075 K CA 1.115 57.201 56.287 -0.335 0.000 0.933 1075 K CB -0.305 32.029 32.500 -0.276 0.000 0.717 1075 K HN 0.370 nan 8.250 nan 0.000 0.442 1076 L N 0.418 121.483 121.223 -0.265 0.000 2.056 1076 L HA -0.224 3.729 4.340 -0.645 0.000 0.207 1076 L C 2.562 179.340 176.870 -0.155 0.000 1.078 1076 L CA 0.881 55.623 54.840 -0.163 0.000 0.749 1076 L CB -0.577 41.394 42.059 -0.148 0.000 0.901 1076 L HN 0.292 nan 8.230 nan 0.000 0.433 1077 C N -1.016 118.106 119.300 -0.297 0.000 2.419 1077 C HA -0.166 3.908 4.460 -0.645 0.000 0.281 1077 C C 1.824 176.741 174.990 -0.121 0.000 1.336 1077 C CA 0.175 59.039 59.018 -0.256 0.000 1.770 1077 C CB -0.993 26.494 27.740 -0.421 0.000 1.929 1077 C HN 0.642 nan 8.230 nan 0.000 0.509 1078 W N 1.048 122.158 121.300 -0.316 0.000 3.305 1078 W HA 0.538 4.810 4.660 -0.646 0.000 0.392 1078 W C 0.853 177.344 176.519 -0.045 0.000 1.121 1078 W CA -1.326 55.658 57.345 -0.601 0.000 1.909 1078 W CB -1.327 27.627 29.460 -0.844 0.000 1.065 1078 W HN 0.210 nan 8.180 nan 0.000 0.714 1079 A N 1.873 124.837 122.820 0.239 0.000 2.540 1079 A HA 0.106 4.039 4.320 -0.645 0.000 0.239 1079 A C -0.875 176.912 177.584 0.338 0.000 1.061 1079 A CA -0.371 51.799 52.037 0.221 0.000 0.758 1079 A CB 0.242 19.316 19.000 0.124 0.000 0.991 1079 A HN 0.005 nan 8.150 nan 0.000 0.502 1080 P HA -0.098 nan 4.420 nan 0.000 0.215 1080 P C 0.816 178.177 177.300 0.101 0.000 1.157 1080 P CA 2.227 65.440 63.100 0.188 0.000 0.874 1080 P CB 0.049 31.810 31.700 0.102 0.000 0.790 1081 S N -0.429 115.317 115.700 0.076 0.000 2.457 1081 S HA 0.358 4.441 4.470 -0.645 0.000 0.289 1081 S C -1.415 173.212 174.600 0.044 0.000 1.163 1081 S CA -1.772 56.443 58.200 0.026 0.000 1.078 1081 S CB 0.284 63.489 63.200 0.008 0.000 0.987 1081 S HN -0.075 nan 8.310 nan 0.000 0.482 1082 P HA -0.205 nan 4.420 nan 0.000 0.216 1082 P C 1.520 178.837 177.300 0.028 0.000 1.150 1082 P CA 1.647 64.766 63.100 0.032 0.000 0.837 1082 P CB -0.136 31.556 31.700 -0.014 0.000 0.786 1083 Q N -0.664 119.141 119.800 0.008 0.000 2.364 1083 Q HA -0.115 3.838 4.340 -0.645 0.000 0.209 1083 Q C 1.307 177.314 176.000 0.012 0.000 0.977 1083 Q CA 1.583 57.391 55.803 0.008 0.000 0.885 1083 Q CB -1.746 26.991 28.738 -0.001 0.000 0.941 1083 Q HN 0.360 nan 8.270 nan 0.000 0.464 1084 D N 0.046 120.458 120.400 0.021 0.000 2.350 1084 D HA 0.160 4.413 4.640 -0.645 0.000 0.213 1084 D C 0.263 176.575 176.300 0.019 0.000 1.031 1084 D CA 0.063 54.075 54.000 0.020 0.000 0.861 1084 D CB 0.039 40.855 40.800 0.027 0.000 0.926 1084 D HN 0.463 nan 8.370 nan 0.000 0.520 1085 R N 1.729 122.246 120.500 0.028 0.000 2.539 1085 R HA 0.237 4.190 4.340 -0.645 0.000 0.275 1085 R C -2.141 174.138 176.300 -0.036 0.000 1.077 1085 R CA -1.200 54.907 56.100 0.011 0.000 1.097 1085 R CB 0.304 30.632 30.300 0.046 0.000 1.018 1085 R HN -0.005 nan 8.270 nan 0.000 0.483 1086 P HA -0.006 nan 4.420 nan 0.000 0.272 1086 P C -0.600 176.617 177.300 -0.139 0.000 1.230 1086 P CA -0.349 62.700 63.100 -0.083 0.000 0.788 1086 P CB 0.872 32.521 31.700 -0.086 0.000 0.949 1087 S N 0.522 116.161 115.700 -0.102 0.000 2.603 1087 S HA 0.196 4.279 4.470 -0.645 0.000 0.268 1087 S C 1.036 175.547 174.600 -0.150 0.000 1.317 1087 S CA -0.339 57.792 58.200 -0.115 0.000 1.012 1087 S CB -0.123 63.074 63.200 -0.006 0.000 0.926 1087 S HN 0.220 nan 8.310 nan 0.000 0.539 1088 F N 1.505 121.433 119.950 -0.036 0.000 2.202 1088 F HA -0.096 4.047 4.527 -0.641 0.000 0.301 1088 F C 2.968 178.729 175.800 -0.064 0.000 1.082 1088 F CA 1.522 59.461 58.000 -0.102 0.000 1.313 1088 F CB -0.949 37.975 39.000 -0.126 0.000 1.024 1088 F HN 0.772 nan 8.300 nan 0.000 0.495 1089 S N -0.233 115.550 115.700 0.139 0.000 2.402 1089 S HA -0.101 3.982 4.470 -0.645 0.000 0.229 1089 S C 2.201 176.831 174.600 0.049 0.000 1.021 1089 S CA 0.729 58.981 58.200 0.088 0.000 0.974 1089 S CB -0.866 62.382 63.200 0.079 0.000 0.800 1089 S HN 0.265 nan 8.310 nan 0.000 0.484 1090 A N 1.619 124.455 122.820 0.026 0.000 1.930 1090 A HA 0.338 4.271 4.320 -0.645 0.000 0.215 1090 A C 2.222 179.808 177.584 0.004 0.000 1.176 1090 A CA 0.725 52.766 52.037 0.007 0.000 0.632 1090 A CB -0.656 18.338 19.000 -0.011 0.000 0.819 1090 A HN 0.485 nan 8.150 nan 0.000 0.445 1091 L N -0.578 120.646 121.223 0.001 0.000 2.093 1091 L HA -0.069 3.884 4.340 -0.645 0.000 0.208 1091 L C 2.809 179.703 176.870 0.040 0.000 1.085 1091 L CA 0.901 55.752 54.840 0.017 0.000 0.755 1091 L CB -0.701 41.370 42.059 0.020 0.000 0.904 1091 L HN 0.477 nan 8.230 nan 0.000 0.435 1092 G N 0.835 109.659 108.800 0.039 0.000 2.514 1092 G HA2 -0.228 3.345 3.960 -0.645 0.000 0.217 1092 G HA3 -0.228 3.345 3.960 -0.645 0.000 0.217 1092 G C -0.719 174.197 174.900 0.026 0.000 1.198 1092 G CA 0.880 45.999 45.100 0.032 0.000 0.780 1092 G HN 0.309 nan 8.290 nan 0.000 0.565 1093 P HA -0.073 nan 4.420 nan 0.000 0.216 1093 P C 1.903 179.210 177.300 0.013 0.000 1.150 1093 P CA 1.260 64.369 63.100 0.016 0.000 0.837 1093 P CB -0.054 31.655 31.700 0.015 0.000 0.786 1094 Q N -0.817 118.990 119.800 0.012 0.000 2.079 1094 Q HA -0.078 3.875 4.340 -0.645 0.000 0.200 1094 Q C 2.199 178.206 176.000 0.011 0.000 0.974 1094 Q CA 1.092 56.898 55.803 0.005 0.000 0.840 1094 Q CB -0.674 28.061 28.738 -0.004 0.000 0.898 1094 Q HN 0.296 nan 8.270 nan 0.000 0.430 1095 L N 0.817 122.059 121.223 0.032 0.000 2.056 1095 L HA -0.201 3.752 4.340 -0.645 0.000 0.207 1095 L C 1.811 178.700 176.870 0.032 0.000 1.078 1095 L CA 0.898 55.767 54.840 0.048 0.000 0.749 1095 L CB -0.352 41.763 42.059 0.094 0.000 0.901 1095 L HN 0.161 nan 8.230 nan 0.000 0.433 1096 D N -0.665 119.749 120.400 0.022 0.000 2.144 1096 D HA -0.203 4.050 4.640 -0.645 0.000 0.199 1096 D C 2.351 178.657 176.300 0.010 0.000 0.984 1096 D CA 1.150 55.158 54.000 0.013 0.000 0.834 1096 D CB -0.106 40.700 40.800 0.010 0.000 0.955 1096 D HN 0.101 nan 8.370 nan 0.000 0.465 1097 M N 0.178 119.783 119.600 0.008 0.000 2.117 1097 M HA -0.045 4.048 4.480 -0.645 0.000 0.262 1097 M C 1.276 177.577 176.300 0.002 0.000 1.065 1097 M CA 0.779 56.081 55.300 0.003 0.000 1.114 1097 M CB -0.702 31.898 32.600 -0.001 0.000 1.361 1097 M HN 0.010 nan 8.290 nan 0.000 0.408 1098 L N 0.000 121.225 121.223 0.003 0.000 2.949 1098 L HA 0.000 3.953 4.340 -0.645 0.000 0.249 1098 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1098 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 1098 L HN 0.000 nan 8.230 nan 0.000 0.502