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 1q7f_1_A DATA FIRST_RESID 759 DATA SEQUENCE IKRQRMIYHC KFGEFGVMEG QFTEPSGVAV NAQNDIIVAD TNNHRIQIFD DATA SEQUENCE KEGRFKFQFG ECGKRDSQLL YPNRVAVVRN SGDIIVTERS PTHQIQIYNQ DATA SEQUENCE YGQFVRKFGA TILQHPRGVT VDNKGRIIVV ECKVMRVIIF DQNGNVLHKF DATA SEQUENCE GCSKHLEFPN GVVVNDKQEI FISDNRAHCV KVFNYEGQYL RQIGGEGITN DATA SEQUENCE YPIGVGINSN GEILIADNHN NFNLTIFTQD GQLISALESK VKHAQCFDVA DATA SEQUENCE LMDDGSVVLA SKDYRLYIYR YVQLAPVGM 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 759 I HA 0.000 nan 4.170 nan 0.000 0.288 759 I C 0.000 176.107 176.117 -0.017 0.000 1.063 759 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 759 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 760 K N 7.325 127.714 120.400 -0.019 0.000 2.218 760 K HA 0.619 4.936 4.320 -0.004 0.000 0.276 760 K C -0.826 175.758 176.600 -0.027 0.000 1.022 760 K CA -0.655 55.621 56.287 -0.018 0.000 0.946 760 K CB 1.071 33.562 32.500 -0.015 0.000 1.000 760 K HN 0.619 nan 8.250 nan 0.000 0.468 761 R N 1.648 122.133 120.500 -0.025 0.000 2.740 761 R HA 0.236 4.573 4.340 -0.004 0.000 0.282 761 R C -0.857 175.432 176.300 -0.019 0.000 0.969 761 R CA -1.230 54.850 56.100 -0.033 0.000 0.918 761 R CB 0.906 31.180 30.300 -0.044 0.000 1.175 761 R HN 0.498 nan 8.270 nan 0.000 0.464 762 Q N 1.496 121.287 119.800 -0.015 0.000 2.373 762 Q HA 0.138 4.475 4.340 -0.004 0.000 0.255 762 Q C -0.471 175.537 176.000 0.014 0.000 0.980 762 Q CA 0.029 55.834 55.803 0.003 0.000 0.882 762 Q CB 0.786 29.531 28.738 0.011 0.000 1.249 762 Q HN 0.273 nan 8.270 nan 0.000 0.438 763 R N 2.724 123.238 120.500 0.025 0.000 2.438 763 R HA 0.351 4.689 4.340 -0.004 0.000 0.287 763 R C -0.167 176.181 176.300 0.080 0.000 1.077 763 R CA -0.045 56.080 56.100 0.042 0.000 1.034 763 R CB 0.158 30.477 30.300 0.033 0.000 0.993 763 R HN 0.817 nan 8.270 nan 0.000 0.459 764 M N 1.693 121.371 119.600 0.130 0.000 2.572 764 M HA 0.642 5.120 4.480 -0.004 0.000 0.299 764 M C -1.034 175.475 176.300 0.349 0.000 1.205 764 M CA -0.886 54.554 55.300 0.234 0.000 0.876 764 M CB 2.719 35.484 32.600 0.275 0.000 1.728 764 M HN 0.583 nan 8.290 nan 0.000 0.458 765 I N 2.966 123.739 120.570 0.337 0.000 2.722 765 I HA 0.522 4.690 4.170 -0.004 0.000 0.295 765 I C -1.386 174.688 176.117 -0.072 0.000 1.161 765 I CA -0.950 60.445 61.300 0.158 0.000 1.032 765 I CB 2.166 40.145 38.000 -0.034 0.000 1.244 765 I HN 0.915 nan 8.210 nan 0.000 0.421 766 Y N 5.987 125.953 120.300 -0.557 0.000 2.411 766 Y HA 0.301 4.848 4.550 -0.004 0.000 0.333 766 Y C 0.996 176.765 175.900 -0.218 0.000 1.186 766 Y CA -0.344 57.333 58.100 -0.704 0.000 1.381 766 Y CB 0.154 38.027 38.460 -0.979 0.000 1.273 766 Y HN 0.560 nan 8.280 nan 0.000 0.546 767 H N 1.533 120.660 119.070 0.096 0.000 2.586 767 H HA 0.318 4.871 4.556 -0.005 0.000 0.273 767 H C -0.452 174.974 175.328 0.162 0.000 0.997 767 H CA -0.125 55.980 56.048 0.095 0.000 1.177 767 H CB 0.001 29.798 29.762 0.058 0.000 1.471 767 H HN 0.649 nan 8.280 nan 0.000 0.538 768 C N 2.064 121.332 119.300 -0.054 0.000 3.090 768 C HA 0.571 5.028 4.460 -0.004 0.000 0.347 768 C C -1.731 173.201 174.990 -0.096 0.000 1.147 768 C CA -0.684 58.337 59.018 0.005 0.000 1.305 768 C CB 1.724 29.459 27.740 -0.008 0.000 1.692 768 C HN 0.771 nan 8.230 nan 0.000 0.506 769 K N 3.767 124.109 120.400 -0.096 0.000 2.535 769 K HA 0.816 5.134 4.320 -0.004 0.000 0.251 769 K C -1.228 175.277 176.600 -0.159 0.000 0.942 769 K CA -0.471 55.566 56.287 -0.416 0.000 0.798 769 K CB 1.511 33.560 32.500 -0.750 0.000 1.267 769 K HN 0.853 nan 8.250 nan 0.000 0.434 770 F N -0.797 118.917 119.950 -0.394 0.000 2.626 770 F HA 0.871 5.396 4.527 -0.003 0.000 0.311 770 F C -0.156 175.536 175.800 -0.180 0.000 1.088 770 F CA -0.327 57.536 58.000 -0.228 0.000 0.949 770 F CB 1.988 40.876 39.000 -0.186 0.000 1.322 770 F HN 0.957 nan 8.300 nan 0.000 0.461 771 G N 1.204 110.077 108.800 0.121 0.000 2.539 771 G HA2 0.396 4.353 3.960 -0.004 0.000 0.686 771 G HA3 0.396 4.353 3.960 -0.004 0.000 0.686 771 G C -1.703 173.282 174.900 0.142 0.000 1.258 771 G CA -0.459 44.763 45.100 0.203 0.000 0.846 771 G HN 1.666 nan 8.290 nan 0.000 0.647 772 E N -0.793 119.532 120.200 0.208 0.000 2.409 772 E HA 0.547 4.895 4.350 -0.004 0.000 0.280 772 E C -1.097 175.576 176.600 0.122 0.000 1.079 772 E CA -1.236 55.264 56.400 0.167 0.000 0.840 772 E CB 1.058 30.807 29.700 0.082 0.000 1.309 772 E HN 1.311 nan 8.360 nan 0.000 0.447 773 F N 1.323 121.184 119.950 -0.148 0.000 2.563 773 F HA 0.487 5.012 4.527 -0.004 0.000 0.363 773 F C 0.582 176.240 175.800 -0.235 0.000 1.123 773 F CA 2.273 59.997 58.000 -0.460 0.000 1.307 773 F CB 0.849 39.367 39.000 -0.803 0.000 1.115 773 F HN 0.813 nan 8.300 nan 0.000 0.592 774 G N 2.989 110.958 108.800 -1.386 0.000 2.359 774 G HA2 0.325 4.282 3.960 -0.004 0.000 0.293 774 G HA3 0.325 4.282 3.960 -0.004 0.000 0.293 774 G C -0.787 173.713 174.900 -0.666 0.000 1.300 774 G CA -0.327 44.215 45.100 -0.930 0.000 0.888 774 G HN 1.380 nan 8.290 nan 0.000 0.541 775 V N -2.794 116.858 119.914 -0.436 0.000 3.502 775 V HA 0.542 4.660 4.120 -0.004 0.000 0.288 775 V C 1.125 177.056 176.094 -0.273 0.000 1.461 775 V CA 0.482 62.595 62.300 -0.310 0.000 1.029 775 V CB -0.338 31.352 31.823 -0.222 0.000 0.843 775 V HN 0.608 nan 8.190 nan 0.000 0.438 776 M N 0.897 120.325 119.600 -0.287 0.000 2.114 776 M HA 0.386 4.864 4.480 -0.004 0.000 0.280 776 M C 0.220 176.283 176.300 -0.395 0.000 1.209 776 M CA -0.220 54.910 55.300 -0.284 0.000 1.044 776 M CB 0.368 32.826 32.600 -0.237 0.000 1.404 776 M HN 0.167 nan 8.290 nan 0.000 0.499 777 E N 0.548 120.453 120.200 -0.491 0.000 2.502 777 E HA 0.084 4.431 4.350 -0.004 0.000 0.261 777 E C 0.879 177.029 176.600 -0.751 0.000 0.974 777 E CA 0.774 56.634 56.400 -0.900 0.000 0.936 777 E CB 0.020 28.986 29.700 -1.224 0.000 0.926 777 E HN 0.916 nan 8.360 nan 0.000 0.459 778 G N 2.587 110.960 108.800 -0.712 0.000 2.189 778 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.267 778 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.267 778 G C 0.095 174.821 174.900 -0.290 0.000 0.975 778 G CA 0.366 45.362 45.100 -0.174 0.000 0.644 778 G HN 0.511 nan 8.290 nan 0.000 0.537 779 Q N -1.170 118.332 119.800 -0.497 0.000 2.297 779 Q HA 0.809 5.146 4.340 -0.004 0.000 0.268 779 Q C -0.736 174.874 176.000 -0.650 0.000 1.045 779 Q CA -0.696 54.853 55.803 -0.423 0.000 0.861 779 Q CB 1.517 30.049 28.738 -0.343 0.000 1.344 779 Q HN 0.246 nan 8.270 nan 0.000 0.452 780 F N -1.182 118.711 119.950 -0.095 0.000 2.629 780 F HA 0.326 4.851 4.527 -0.004 0.000 0.316 780 F C 0.935 176.707 175.800 -0.046 0.000 1.081 780 F CA -0.612 57.365 58.000 -0.038 0.000 0.954 780 F CB 2.064 41.109 39.000 0.074 0.000 1.337 780 F HN 0.654 nan 8.300 nan 0.000 0.474 781 T N -3.418 111.289 114.554 0.256 0.000 3.026 781 T HA 0.229 4.576 4.350 -0.004 0.000 0.245 781 T C 0.059 175.008 174.700 0.416 0.000 1.004 781 T CA 0.120 62.398 62.100 0.297 0.000 1.069 781 T CB 0.453 69.395 68.868 0.123 0.000 1.005 781 T HN 0.593 nan 8.240 nan 0.000 0.472 782 E N 2.119 122.442 120.200 0.205 0.000 2.565 782 E HA 0.232 4.579 4.350 -0.004 0.000 0.343 782 E C -3.122 173.342 176.600 -0.226 0.000 0.968 782 E CA -1.667 54.710 56.400 -0.039 0.000 0.773 782 E CB 1.843 31.473 29.700 -0.116 0.000 1.513 782 E HN 0.080 nan 8.360 nan 0.000 0.384 783 P HA 0.118 nan 4.420 nan 0.000 0.252 783 P C 0.132 177.152 177.300 -0.466 0.000 1.727 783 P CA -0.094 62.760 63.100 -0.409 0.000 1.134 783 P CB 1.057 32.337 31.700 -0.701 0.000 1.876 784 S N 1.301 116.712 115.700 -0.482 0.000 2.414 784 S HA 0.136 4.603 4.470 -0.004 0.000 0.227 784 S C 1.238 175.739 174.600 -0.165 0.000 1.022 784 S CA 0.727 58.626 58.200 -0.502 0.000 0.958 784 S CB 0.054 63.030 63.200 -0.374 0.000 0.797 784 S HN 0.588 nan 8.310 nan 0.000 0.493 785 G N 0.125 108.861 108.800 -0.106 0.000 2.612 785 G HA2 0.630 4.588 3.960 -0.004 0.000 0.298 785 G HA3 0.630 4.588 3.960 -0.004 0.000 0.298 785 G C -1.922 172.969 174.900 -0.015 0.000 1.336 785 G CA -0.435 44.650 45.100 -0.025 0.000 0.953 785 G HN 0.141 nan 8.290 nan 0.000 0.482 786 V N 0.003 119.928 119.914 0.017 0.000 2.932 786 V HA 0.906 5.023 4.120 -0.004 0.000 0.307 786 V C -0.709 175.422 176.094 0.061 0.000 1.147 786 V CA 0.136 62.456 62.300 0.034 0.000 0.951 786 V CB 1.736 33.564 31.823 0.008 0.000 1.031 786 V HN 1.792 nan 8.190 nan 0.000 0.426 787 A N 4.557 127.425 122.820 0.080 0.000 2.593 787 A HA 0.970 5.287 4.320 -0.004 0.000 0.290 787 A C -1.755 175.889 177.584 0.100 0.000 1.126 787 A CA -0.572 51.517 52.037 0.088 0.000 0.695 787 A CB 2.277 21.329 19.000 0.087 0.000 1.290 787 A HN 1.231 nan 8.150 nan 0.000 0.414 788 V N 1.942 121.915 119.914 0.098 0.000 2.709 788 V HA 0.438 4.555 4.120 -0.004 0.000 0.308 788 V C -0.483 175.664 176.094 0.088 0.000 1.062 788 V CA -0.778 61.582 62.300 0.099 0.000 0.901 788 V CB 1.953 33.839 31.823 0.105 0.000 1.003 788 V HN 1.143 nan 8.190 nan 0.000 0.425 789 N N 3.449 122.197 118.700 0.080 0.000 2.538 789 N HA 0.496 5.233 4.740 -0.004 0.000 0.292 789 N C 1.005 176.551 175.510 0.061 0.000 1.262 789 N CA -0.127 52.963 53.050 0.067 0.000 0.976 789 N CB 0.911 39.432 38.487 0.057 0.000 1.161 789 N HN 0.604 nan 8.380 nan 0.000 0.598 790 A N -1.229 121.621 122.820 0.050 0.000 2.125 790 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 790 A C 1.326 178.935 177.584 0.043 0.000 1.156 790 A CA 1.248 53.312 52.037 0.046 0.000 0.671 790 A CB -0.640 18.383 19.000 0.037 0.000 0.794 790 A HN 0.654 nan 8.150 nan 0.000 0.459 791 Q N -1.162 118.663 119.800 0.041 0.000 2.280 791 Q HA 0.196 4.534 4.340 -0.004 0.000 0.201 791 Q C 0.017 176.046 176.000 0.048 0.000 0.890 791 Q CA 0.415 56.240 55.803 0.038 0.000 0.947 791 Q CB -0.174 28.581 28.738 0.029 0.000 1.081 791 Q HN 0.768 nan 8.270 nan 0.000 0.502 792 N N -0.046 118.690 118.700 0.060 0.000 2.829 792 N HA -0.142 4.596 4.740 -0.004 0.000 0.250 792 N C -1.298 174.259 175.510 0.077 0.000 1.090 792 N CA 0.516 53.610 53.050 0.073 0.000 0.781 792 N CB -0.573 37.957 38.487 0.073 0.000 1.124 792 N HN 0.241 nan 8.380 nan 0.000 0.559 793 D N 0.678 121.121 120.400 0.071 0.000 2.372 793 D HA 0.236 4.873 4.640 -0.004 0.000 0.243 793 D C 0.615 176.979 176.300 0.108 0.000 1.121 793 D CA 0.288 54.334 54.000 0.077 0.000 0.898 793 D CB 0.778 41.615 40.800 0.062 0.000 1.202 793 D HN 0.197 nan 8.370 nan 0.000 0.428 794 I N 2.607 123.268 120.570 0.152 0.000 2.312 794 I HA 0.178 4.345 4.170 -0.004 0.000 0.290 794 I C -0.213 176.061 176.117 0.262 0.000 1.008 794 I CA -0.687 60.739 61.300 0.210 0.000 1.226 794 I CB 0.778 38.934 38.000 0.260 0.000 1.371 794 I HN 0.030 nan 8.210 nan 0.000 0.468 795 I N 7.740 128.416 120.570 0.177 0.000 2.336 795 I HA 0.351 4.519 4.170 -0.004 0.000 0.292 795 I C -0.131 176.073 176.117 0.144 0.000 0.991 795 I CA -0.408 60.971 61.300 0.131 0.000 1.227 795 I CB 1.544 39.595 38.000 0.085 0.000 1.366 795 I HN 0.148 nan 8.210 nan 0.000 0.466 796 V N 4.990 125.006 119.914 0.170 0.000 2.656 796 V HA 0.726 4.843 4.120 -0.004 0.000 0.307 796 V C 0.036 176.173 176.094 0.073 0.000 1.051 796 V CA -1.055 61.337 62.300 0.153 0.000 0.893 796 V CB 1.783 33.794 31.823 0.313 0.000 0.999 796 V HN 0.795 nan 8.190 nan 0.000 0.426 797 A N 2.149 124.973 122.820 0.008 0.000 2.343 797 A HA 0.481 4.799 4.320 -0.004 0.000 0.305 797 A C -0.043 177.531 177.584 -0.016 0.000 1.308 797 A CA -0.110 51.906 52.037 -0.035 0.000 0.949 797 A CB -0.082 18.892 19.000 -0.042 0.000 1.148 797 A HN 0.807 nan 8.150 nan 0.000 0.545 798 D N 3.302 123.716 120.400 0.023 0.000 2.564 798 D HA 0.205 4.843 4.640 -0.004 0.000 0.226 798 D C 1.349 177.615 176.300 -0.057 0.000 1.149 798 D CA 0.223 54.273 54.000 0.084 0.000 0.994 798 D CB 0.106 40.995 40.800 0.149 0.000 1.029 798 D HN 0.477 nan 8.370 nan 0.000 0.517 799 T N 1.604 116.109 114.554 -0.081 0.000 2.564 799 T HA -0.232 4.115 4.350 -0.004 0.000 0.264 799 T C 1.331 175.897 174.700 -0.223 0.000 1.100 799 T CA 1.278 63.320 62.100 -0.098 0.000 1.171 799 T CB -0.116 68.720 68.868 -0.053 0.000 0.863 799 T HN 0.380 nan 8.240 nan 0.000 0.430 800 N N 1.323 119.934 118.700 -0.148 0.000 2.521 800 N HA 0.043 4.781 4.740 -0.004 0.000 0.188 800 N C 0.799 176.077 175.510 -0.387 0.000 1.146 800 N CA 0.246 53.164 53.050 -0.221 0.000 0.893 800 N CB -0.118 38.390 38.487 0.035 0.000 0.975 800 N HN 0.372 nan 8.380 nan 0.000 0.451 801 N N 0.313 118.797 118.700 -0.360 0.000 2.187 801 N HA 0.002 4.739 4.740 -0.004 0.000 0.212 801 N C -0.648 174.744 175.510 -0.197 0.000 1.152 801 N CA -0.096 52.818 53.050 -0.226 0.000 0.872 801 N CB 0.135 38.532 38.487 -0.151 0.000 1.025 801 N HN 0.206 nan 8.380 nan 0.000 0.514 802 H N 0.328 119.309 119.070 -0.149 0.000 2.527 802 H HA -0.210 4.343 4.556 -0.005 0.000 0.321 802 H C -0.115 175.121 175.328 -0.154 0.000 1.092 802 H CA 0.948 56.890 56.048 -0.176 0.000 1.118 802 H CB -1.467 28.158 29.762 -0.229 0.000 1.536 802 H HN 0.515 nan 8.280 nan 0.000 0.407 803 R N -1.103 119.321 120.500 -0.125 0.000 2.734 803 R HA 0.744 5.082 4.340 -0.004 0.000 0.271 803 R C -1.182 174.928 176.300 -0.316 0.000 1.021 803 R CA -1.046 54.924 56.100 -0.218 0.000 0.893 803 R CB 1.439 31.628 30.300 -0.185 0.000 1.244 803 R HN -0.030 nan 8.270 nan 0.000 0.464 804 I N 1.595 121.794 120.570 -0.619 0.000 2.406 804 I HA 0.353 4.521 4.170 -0.004 0.000 0.290 804 I C -0.446 175.286 176.117 -0.641 0.000 0.999 804 I CA -0.591 60.284 61.300 -0.709 0.000 1.124 804 I CB 1.616 38.812 38.000 -1.340 0.000 1.289 804 I HN 0.640 nan 8.210 nan 0.000 0.441 805 Q N 5.160 124.786 119.800 -0.290 0.000 2.312 805 Q HA 0.651 4.989 4.340 -0.004 0.000 0.263 805 Q C -1.246 174.546 176.000 -0.347 0.000 0.995 805 Q CA -0.862 54.770 55.803 -0.285 0.000 0.853 805 Q CB 3.145 31.885 28.738 0.004 0.000 1.300 805 Q HN 0.393 nan 8.270 nan 0.000 0.448 806 I N 2.246 122.348 120.570 -0.779 0.000 2.433 806 I HA 0.446 4.613 4.170 -0.004 0.000 0.292 806 I C -0.858 174.778 176.117 -0.801 0.000 1.001 806 I CA -0.121 60.823 61.300 -0.594 0.000 1.119 806 I CB 0.949 38.544 38.000 -0.675 0.000 1.289 806 I HN 0.440 nan 8.210 nan 0.000 0.438 807 F N 2.608 122.458 119.950 -0.167 0.000 2.611 807 F HA 0.510 5.035 4.527 -0.004 0.000 0.324 807 F C 0.074 175.787 175.800 -0.145 0.000 1.061 807 F CA -1.083 56.802 58.000 -0.192 0.000 0.954 807 F CB 1.192 40.028 39.000 -0.272 0.000 1.301 807 F HN 0.491 nan 8.300 nan 0.000 0.482 808 D N -0.154 120.270 120.400 0.041 0.000 2.433 808 D HA 0.138 4.775 4.640 -0.004 0.000 0.255 808 D C 0.735 177.041 176.300 0.011 0.000 1.226 808 D CA -0.689 53.323 54.000 0.019 0.000 1.015 808 D CB 0.496 41.299 40.800 0.005 0.000 1.091 808 D HN 0.677 nan 8.370 nan 0.000 0.527 809 K N -0.711 119.707 120.400 0.031 0.000 2.360 809 K HA -0.173 4.144 4.320 -0.004 0.000 0.201 809 K C 0.734 177.356 176.600 0.038 0.000 1.046 809 K CA 1.294 57.612 56.287 0.051 0.000 0.940 809 K CB -0.258 32.282 32.500 0.066 0.000 0.748 809 K HN 0.480 nan 8.250 nan 0.000 0.465 810 E N 0.122 120.320 120.200 -0.003 0.000 2.474 810 E HA 0.092 4.439 4.350 -0.004 0.000 0.195 810 E C 0.452 176.978 176.600 -0.124 0.000 1.039 810 E CA 0.171 56.567 56.400 -0.007 0.000 0.881 810 E CB 0.652 30.361 29.700 0.015 0.000 0.970 810 E HN 0.597 nan 8.360 nan 0.000 0.486 811 G N 2.639 111.240 108.800 -0.332 0.000 2.141 811 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.242 811 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.242 811 G C 0.234 174.808 174.900 -0.542 0.000 0.982 811 G CA 0.124 44.639 45.100 -0.976 0.000 0.662 811 G HN 0.246 nan 8.290 nan 0.000 0.527 812 R N -0.162 120.252 120.500 -0.143 0.000 2.308 812 R HA 0.547 4.884 4.340 -0.004 0.000 0.305 812 R C 0.098 176.488 176.300 0.150 0.000 1.053 812 R CA -0.876 55.249 56.100 0.042 0.000 0.957 812 R CB 0.164 30.480 30.300 0.027 0.000 1.022 812 R HN 0.156 nan 8.270 nan 0.000 0.461 813 F N 4.669 124.661 119.950 0.069 0.000 2.578 813 F HA 0.027 4.552 4.527 -0.004 0.000 0.376 813 F C 0.357 176.064 175.800 -0.155 0.000 1.085 813 F CA 0.874 58.761 58.000 -0.187 0.000 1.260 813 F CB 0.844 39.738 39.000 -0.176 0.000 1.095 813 F HN 0.635 nan 8.300 nan 0.000 0.573 814 K N 5.517 125.302 120.400 -1.024 0.000 2.266 814 K HA 0.251 4.568 4.320 -0.004 0.000 0.209 814 K C -0.793 175.401 176.600 -0.677 0.000 1.065 814 K CA 0.615 56.567 56.287 -0.558 0.000 0.946 814 K CB 0.369 32.742 32.500 -0.212 0.000 1.069 814 K HN 0.625 nan 8.250 nan 0.000 0.472 815 F N -0.107 119.029 119.950 -1.356 0.000 2.900 815 F HA 0.244 4.770 4.527 -0.002 0.000 0.321 815 F C -2.363 173.151 175.800 -0.478 0.000 1.160 815 F CA -1.338 56.198 58.000 -0.773 0.000 0.890 815 F CB 0.914 39.765 39.000 -0.248 0.000 1.334 815 F HN -0.076 nan 8.300 nan 0.000 0.459 816 Q N 1.597 121.361 119.800 -0.059 0.000 2.456 816 Q HA 0.816 5.153 4.340 -0.004 0.000 0.283 816 Q C -1.852 174.206 176.000 0.097 0.000 1.084 816 Q CA -0.902 54.798 55.803 -0.171 0.000 0.801 816 Q CB 3.386 32.133 28.738 0.016 0.000 1.434 816 Q HN 1.053 nan 8.270 nan 0.000 0.419 817 F N -2.081 117.800 119.950 -0.114 0.000 2.668 817 F HA 0.871 5.396 4.527 -0.004 0.000 0.309 817 F C -0.267 175.447 175.800 -0.143 0.000 1.117 817 F CA -0.151 57.814 58.000 -0.058 0.000 0.951 817 F CB 1.495 40.484 39.000 -0.019 0.000 1.323 817 F HN 0.994 nan 8.300 nan 0.000 0.451 818 G N 1.510 110.407 108.800 0.160 0.000 2.712 818 G HA2 0.363 4.321 3.960 -0.004 0.000 0.686 818 G HA3 0.363 4.321 3.960 -0.004 0.000 0.686 818 G C -1.541 173.364 174.900 0.009 0.000 1.181 818 G CA -0.436 44.698 45.100 0.057 0.000 0.762 818 G HN 1.584 nan 8.290 nan 0.000 0.641 819 E N -0.293 119.918 120.200 0.018 0.000 2.412 819 E HA 0.544 4.891 4.350 -0.004 0.000 0.279 819 E C -0.028 176.545 176.600 -0.046 0.000 0.984 819 E CA -0.871 55.525 56.400 -0.007 0.000 0.788 819 E CB 1.281 30.975 29.700 -0.009 0.000 1.277 819 E HN 1.240 nan 8.360 nan 0.000 0.455 820 C N 1.728 120.967 119.300 -0.102 0.000 2.523 820 C HA 0.583 5.040 4.460 -0.004 0.000 0.406 820 C C 0.769 175.615 174.990 -0.240 0.000 1.449 820 C CA 1.911 60.728 59.018 -0.334 0.000 1.588 820 C CB -1.676 25.760 27.740 -0.506 0.000 2.514 820 C HN 0.842 nan 8.230 nan 0.000 0.606 821 G N 4.918 113.573 108.800 -0.243 0.000 2.336 821 G HA2 0.251 4.209 3.960 -0.004 0.000 0.300 821 G HA3 0.251 4.209 3.960 -0.004 0.000 0.300 821 G C -1.527 173.300 174.900 -0.122 0.000 1.375 821 G CA -0.740 44.265 45.100 -0.158 0.000 0.885 821 G HN 0.664 nan 8.290 nan 0.000 0.599 822 K N 0.958 121.298 120.400 -0.100 0.000 3.022 822 K HA 0.456 4.773 4.320 -0.004 0.000 0.178 822 K C -0.058 176.487 176.600 -0.092 0.000 1.089 822 K CA -0.380 55.857 56.287 -0.083 0.000 0.916 822 K CB 1.161 33.623 32.500 -0.063 0.000 1.159 822 K HN 0.457 nan 8.250 nan 0.000 0.592 823 R N 0.392 120.817 120.500 -0.124 0.000 2.710 823 R HA 0.175 4.512 4.340 -0.004 0.000 0.270 823 R C -1.390 174.747 176.300 -0.271 0.000 1.021 823 R CA -1.179 54.829 56.100 -0.153 0.000 0.889 823 R CB 1.415 31.649 30.300 -0.110 0.000 1.243 823 R HN 0.224 nan 8.270 nan 0.000 0.464 824 D N 0.991 121.158 120.400 -0.388 0.000 2.658 824 D HA -0.019 4.619 4.640 -0.004 0.000 0.230 824 D C 0.170 176.153 176.300 -0.528 0.000 1.118 824 D CA 1.421 54.938 54.000 -0.805 0.000 0.848 824 D CB 0.389 40.846 40.800 -0.572 0.000 1.160 824 D HN 0.616 nan 8.370 nan 0.000 0.497 825 S N 0.046 115.388 115.700 -0.598 0.000 2.765 825 S HA -0.201 4.267 4.470 -0.004 0.000 0.266 825 S C 0.164 174.844 174.600 0.132 0.000 1.302 825 S CA 0.619 58.861 58.200 0.070 0.000 1.274 825 S CB -1.043 62.225 63.200 0.112 0.000 1.559 825 S HN 0.658 nan 8.310 nan 0.000 0.658 826 Q N -0.151 119.643 119.800 -0.010 0.000 2.257 826 Q HA 0.801 5.139 4.340 -0.004 0.000 0.262 826 Q C -0.447 175.576 176.000 0.038 0.000 0.997 826 Q CA -0.532 55.273 55.803 0.003 0.000 0.873 826 Q CB 1.665 30.362 28.738 -0.068 0.000 1.312 826 Q HN 0.369 nan 8.270 nan 0.000 0.450 827 L N 1.484 122.721 121.223 0.024 0.000 2.333 827 L HA 0.602 4.939 4.340 -0.004 0.000 0.263 827 L C -1.266 175.587 176.870 -0.028 0.000 1.014 827 L CA -1.091 53.773 54.840 0.041 0.000 0.820 827 L CB 1.826 43.925 42.059 0.067 0.000 1.352 827 L HN 0.371 nan 8.230 nan 0.000 0.421 828 L N 2.213 123.442 121.223 0.010 0.000 2.471 828 L HA 0.455 4.792 4.340 -0.004 0.000 0.263 828 L C -1.322 175.637 176.870 0.148 0.000 0.985 828 L CA -0.085 54.732 54.840 -0.038 0.000 0.868 828 L CB 0.431 42.459 42.059 -0.052 0.000 1.203 828 L HN 0.426 nan 8.230 nan 0.000 0.429 829 Y N 4.076 124.617 120.300 0.401 0.000 3.027 829 Y HA -0.176 4.371 4.550 -0.004 0.000 0.195 829 Y C -2.065 173.855 175.900 0.033 0.000 1.381 829 Y CA 0.205 58.369 58.100 0.106 0.000 1.015 829 Y CB -1.829 36.684 38.460 0.087 0.000 1.329 829 Y HN 0.455 nan 8.280 nan 0.000 0.462 830 P HA 0.111 nan 4.420 nan 0.000 0.271 830 P C -0.253 177.063 177.300 0.026 0.000 1.220 830 P CA 0.053 63.185 63.100 0.053 0.000 0.768 830 P CB 0.874 32.578 31.700 0.008 0.000 0.848 831 N N 2.073 120.793 118.700 0.033 0.000 2.295 831 N HA 0.504 5.242 4.740 -0.004 0.000 0.293 831 N C -0.947 174.575 175.510 0.020 0.000 1.040 831 N CA -1.000 52.054 53.050 0.006 0.000 0.840 831 N CB 1.361 39.862 38.487 0.023 0.000 1.468 831 N HN 0.100 nan 8.380 nan 0.000 0.478 832 R N -0.638 119.867 120.500 0.008 0.000 1.046 832 R HA -0.102 4.235 4.340 -0.004 0.000 0.427 832 R C -1.194 175.130 176.300 0.041 0.000 1.360 832 R CA 0.561 56.680 56.100 0.032 0.000 1.198 832 R CB -1.767 28.563 30.300 0.051 0.000 3.457 832 R HN 0.853 nan 8.270 nan 0.000 0.507 833 V N -2.142 117.803 119.914 0.051 0.000 3.147 833 V HA 1.016 5.133 4.120 -0.004 0.000 0.306 833 V C -0.542 175.599 176.094 0.077 0.000 1.209 833 V CA -0.377 61.963 62.300 0.067 0.000 1.023 833 V CB 2.590 34.452 31.823 0.064 0.000 1.059 833 V HN 1.357 nan 8.190 nan 0.000 0.435 834 A N 1.339 124.212 122.820 0.089 0.000 2.594 834 A HA 0.973 5.290 4.320 -0.004 0.000 0.291 834 A C -1.327 176.316 177.584 0.098 0.000 1.105 834 A CA -0.718 51.375 52.037 0.092 0.000 0.694 834 A CB 2.128 21.184 19.000 0.093 0.000 1.291 834 A HN 1.586 nan 8.150 nan 0.000 0.410 835 V N 0.511 120.482 119.914 0.094 0.000 2.680 835 V HA 0.444 4.562 4.120 -0.004 0.000 0.309 835 V C -0.435 175.710 176.094 0.084 0.000 1.052 835 V CA -0.612 61.742 62.300 0.090 0.000 0.908 835 V CB 1.942 33.815 31.823 0.085 0.000 1.001 835 V HN 0.682 nan 8.190 nan 0.000 0.431 836 V N 5.272 125.232 119.914 0.076 0.000 2.339 836 V HA 0.213 4.331 4.120 -0.004 0.000 0.261 836 V C 1.522 177.652 176.094 0.060 0.000 1.058 836 V CA 0.010 62.353 62.300 0.070 0.000 0.897 836 V CB 0.352 32.212 31.823 0.063 0.000 1.052 836 V HN 0.883 nan 8.190 nan 0.000 0.480 837 R N 4.858 125.396 120.500 0.064 0.000 2.113 837 R HA -0.225 4.113 4.340 -0.004 0.000 0.244 837 R C 2.209 178.536 176.300 0.044 0.000 1.142 837 R CA 2.521 58.654 56.100 0.056 0.000 0.953 837 R CB -0.091 30.246 30.300 0.061 0.000 0.860 837 R HN 0.915 nan 8.270 nan 0.000 0.438 838 N N -0.452 118.274 118.700 0.043 0.000 2.309 838 N HA -0.126 4.611 4.740 -0.004 0.000 0.182 838 N C 1.330 176.856 175.510 0.026 0.000 1.018 838 N CA 1.762 54.833 53.050 0.035 0.000 0.876 838 N CB -0.085 38.424 38.487 0.037 0.000 0.972 838 N HN 0.368 nan 8.380 nan 0.000 0.434 839 S N -2.157 113.558 115.700 0.025 0.000 2.506 839 S HA 0.389 4.856 4.470 -0.004 0.000 0.219 839 S C 1.494 176.092 174.600 -0.004 0.000 1.031 839 S CA 0.522 58.730 58.200 0.013 0.000 0.911 839 S CB 0.092 63.302 63.200 0.017 0.000 0.812 839 S HN 0.545 nan 8.310 nan 0.000 0.497 840 G N 1.268 110.073 108.800 0.008 0.000 2.176 840 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.253 840 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.253 840 G C -0.419 174.488 174.900 0.011 0.000 0.979 840 G CA 0.084 45.184 45.100 -0.001 0.000 0.641 840 G HN 0.538 nan 8.290 nan 0.000 0.530 841 D N 0.236 120.648 120.400 0.021 0.000 2.423 841 D HA 0.416 5.054 4.640 -0.004 0.000 0.238 841 D C 0.948 177.293 176.300 0.075 0.000 1.142 841 D CA 0.402 54.423 54.000 0.036 0.000 0.884 841 D CB 0.644 41.461 40.800 0.029 0.000 1.199 841 D HN 0.363 nan 8.370 nan 0.000 0.438 842 I N 3.147 123.785 120.570 0.115 0.000 2.362 842 I HA 0.196 4.364 4.170 -0.004 0.000 0.289 842 I C -0.193 176.038 176.117 0.190 0.000 0.994 842 I CA -0.808 60.595 61.300 0.172 0.000 1.158 842 I CB 1.264 39.423 38.000 0.265 0.000 1.315 842 I HN 0.028 nan 8.210 nan 0.000 0.451 843 I N 7.328 127.982 120.570 0.141 0.000 2.365 843 I HA 0.392 4.560 4.170 -0.004 0.000 0.291 843 I C 0.086 176.274 176.117 0.119 0.000 1.004 843 I CA -0.540 60.824 61.300 0.107 0.000 1.311 843 I CB 1.376 39.420 38.000 0.073 0.000 1.401 843 I HN 0.169 nan 8.210 nan 0.000 0.491 844 V N 4.850 124.836 119.914 0.120 0.000 2.735 844 V HA 0.605 4.723 4.120 -0.004 0.000 0.310 844 V C 0.138 176.258 176.094 0.043 0.000 1.061 844 V CA -0.668 61.699 62.300 0.112 0.000 0.913 844 V CB 2.258 34.199 31.823 0.197 0.000 1.005 844 V HN 0.885 nan 8.190 nan 0.000 0.428 845 T N 0.320 114.897 114.554 0.038 0.000 2.856 845 T HA 0.738 5.085 4.350 -0.004 0.000 0.283 845 T C -0.728 173.999 174.700 0.046 0.000 1.008 845 T CA -0.780 61.332 62.100 0.020 0.000 0.997 845 T CB 1.994 70.880 68.868 0.030 0.000 0.992 845 T HN 0.657 nan 8.240 nan 0.000 0.454 846 E N 1.243 121.472 120.200 0.048 0.000 2.183 846 E HA 0.388 4.735 4.350 -0.004 0.000 0.271 846 E C -0.064 176.584 176.600 0.080 0.000 0.919 846 E CA -0.947 55.497 56.400 0.073 0.000 0.781 846 E CB 1.972 31.711 29.700 0.066 0.000 1.140 846 E HN 0.501 nan 8.360 nan 0.000 0.402 847 R N 1.407 121.968 120.500 0.102 0.000 2.740 847 R HA -0.106 4.231 4.340 -0.004 0.000 0.263 847 R C 1.493 177.824 176.300 0.053 0.000 0.997 847 R CA 0.706 56.859 56.100 0.089 0.000 1.108 847 R CB 0.391 30.741 30.300 0.084 0.000 0.969 847 R HN 0.701 nan 8.270 nan 0.000 0.431 848 S N 3.401 119.146 115.700 0.076 0.000 2.513 848 S HA -0.235 4.233 4.470 -0.004 0.000 0.311 848 S C -0.950 173.564 174.600 -0.143 0.000 1.227 848 S CA 2.326 60.553 58.200 0.044 0.000 1.234 848 S CB -0.960 62.323 63.200 0.139 0.000 1.244 848 S HN 0.691 nan 8.310 nan 0.000 0.445 849 P HA -0.056 nan 4.420 nan 0.000 0.214 849 P C 0.662 177.714 177.300 -0.413 0.000 1.169 849 P CA 1.865 64.846 63.100 -0.199 0.000 0.908 849 P CB -0.235 31.426 31.700 -0.065 0.000 0.791 850 T N -0.703 113.706 114.554 -0.240 0.000 3.218 850 T HA 0.087 4.435 4.350 -0.004 0.000 0.241 850 T C -0.318 174.291 174.700 -0.152 0.000 0.929 850 T CA -0.327 61.643 62.100 -0.215 0.000 0.979 850 T CB -1.397 67.443 68.868 -0.047 0.000 1.129 850 T HN 0.291 nan 8.240 nan 0.000 0.559 851 H N 1.793 120.862 119.070 -0.002 0.000 3.643 851 H HA 0.287 4.840 4.556 -0.004 0.000 0.219 851 H C 0.293 175.612 175.328 -0.016 0.000 1.120 851 H CA -0.452 55.587 56.048 -0.015 0.000 1.448 851 H CB -0.919 28.811 29.762 -0.054 0.000 1.639 851 H HN 0.615 nan 8.280 nan 0.000 0.574 852 Q N 1.515 121.373 119.800 0.097 0.000 2.685 852 Q HA 0.579 4.917 4.340 -0.004 0.000 0.301 852 Q C -1.361 174.568 176.000 -0.118 0.000 0.924 852 Q CA -1.443 54.355 55.803 -0.008 0.000 0.755 852 Q CB 1.731 30.465 28.738 -0.006 0.000 1.470 852 Q HN 0.494 nan 8.270 nan 0.000 0.434 853 I N -2.101 118.271 120.570 -0.331 0.000 2.740 853 I HA 0.581 4.749 4.170 -0.004 0.000 0.303 853 I C -1.218 174.624 176.117 -0.459 0.000 1.044 853 I CA -0.482 60.584 61.300 -0.390 0.000 1.064 853 I CB 2.513 40.190 38.000 -0.539 0.000 1.249 853 I HN 0.688 nan 8.210 nan 0.000 0.433 854 Q N 4.614 124.287 119.800 -0.212 0.000 2.413 854 Q HA 0.695 5.033 4.340 -0.004 0.000 0.276 854 Q C -1.456 174.501 176.000 -0.073 0.000 1.099 854 Q CA -0.883 54.861 55.803 -0.098 0.000 0.814 854 Q CB 3.198 32.066 28.738 0.216 0.000 1.379 854 Q HN 0.658 nan 8.270 nan 0.000 0.436 855 I N 1.563 121.996 120.570 -0.228 0.000 2.465 855 I HA 0.444 4.611 4.170 -0.004 0.000 0.291 855 I C -1.323 174.569 176.117 -0.374 0.000 1.014 855 I CA -0.741 60.459 61.300 -0.167 0.000 1.093 855 I CB 1.208 39.114 38.000 -0.157 0.000 1.267 855 I HN 0.532 nan 8.210 nan 0.000 0.431 856 Y N 3.731 123.978 120.300 -0.088 0.000 2.536 856 Y HA 0.349 4.896 4.550 -0.005 0.000 0.347 856 Y C 0.205 176.016 175.900 -0.147 0.000 1.000 856 Y CA -0.927 57.072 58.100 -0.168 0.000 1.051 856 Y CB 1.678 39.925 38.460 -0.354 0.000 1.259 856 Y HN 0.628 nan 8.280 nan 0.000 0.468 857 N N 0.017 118.718 118.700 0.003 0.000 2.418 857 N HA 0.059 4.797 4.740 -0.004 0.000 0.283 857 N C 0.603 176.093 175.510 -0.033 0.000 1.267 857 N CA -0.507 52.540 53.050 -0.004 0.000 0.975 857 N CB 0.189 38.693 38.487 0.029 0.000 1.167 857 N HN 0.771 nan 8.380 nan 0.000 0.581 858 Q N -1.686 118.043 119.800 -0.117 0.000 2.364 858 Q HA -0.157 4.180 4.340 -0.004 0.000 0.209 858 Q C 0.140 176.008 176.000 -0.221 0.000 0.977 858 Q CA 1.426 57.116 55.803 -0.188 0.000 0.885 858 Q CB -0.526 28.004 28.738 -0.347 0.000 0.941 858 Q HN 0.698 nan 8.270 nan 0.000 0.464 859 Y N -0.017 120.281 120.300 -0.004 0.000 2.457 859 Y HA 0.343 4.891 4.550 -0.003 0.000 0.263 859 Y C 1.548 177.408 175.900 -0.067 0.000 1.164 859 Y CA 0.171 58.202 58.100 -0.115 0.000 1.274 859 Y CB 0.823 39.207 38.460 -0.128 0.000 1.097 859 Y HN 0.305 nan 8.280 nan 0.000 0.523 860 G N 0.195 109.009 108.800 0.023 0.000 2.157 860 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.248 860 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.248 860 G C 0.060 174.913 174.900 -0.078 0.000 0.979 860 G CA -0.315 44.580 45.100 -0.342 0.000 0.650 860 G HN 0.376 nan 8.290 nan 0.000 0.529 861 Q N -0.536 119.307 119.800 0.073 0.000 2.286 861 Q HA 0.528 4.865 4.340 -0.004 0.000 0.257 861 Q C 0.102 176.181 176.000 0.133 0.000 0.941 861 Q CA -0.855 55.029 55.803 0.135 0.000 0.912 861 Q CB 1.025 29.816 28.738 0.088 0.000 1.192 861 Q HN 0.337 nan 8.270 nan 0.000 0.410 862 F N 3.192 123.119 119.950 -0.038 0.000 2.538 862 F HA 0.007 4.532 4.527 -0.005 0.000 0.371 862 F C 0.225 175.859 175.800 -0.276 0.000 1.087 862 F CA 0.181 57.931 58.000 -0.416 0.000 1.250 862 F CB 0.542 39.367 39.000 -0.290 0.000 1.110 862 F HN 0.341 nan 8.300 nan 0.000 0.570 863 V N 5.444 124.694 119.914 -1.105 0.000 2.599 863 V HA 0.240 4.357 4.120 -0.004 0.000 0.237 863 V C 0.290 175.756 176.094 -1.047 0.000 1.081 863 V CA 1.022 62.860 62.300 -0.770 0.000 1.107 863 V CB -0.202 31.362 31.823 -0.431 0.000 0.808 863 V HN 0.855 nan 8.190 nan 0.000 0.486 864 R N 1.185 120.918 120.500 -1.278 0.000 2.752 864 R HA 0.542 4.879 4.340 -0.004 0.000 0.277 864 R C -1.902 174.151 176.300 -0.411 0.000 1.024 864 R CA -0.915 54.743 56.100 -0.737 0.000 0.866 864 R CB 1.647 31.832 30.300 -0.192 0.000 1.278 864 R HN 0.264 nan 8.270 nan 0.000 0.473 865 K N 0.413 120.831 120.400 0.030 0.000 2.532 865 K HA 0.699 5.017 4.320 -0.004 0.000 0.265 865 K C -1.414 175.218 176.600 0.053 0.000 0.948 865 K CA -0.801 55.468 56.287 -0.030 0.000 0.842 865 K CB 2.188 34.789 32.500 0.169 0.000 1.392 865 K HN 0.554 nan 8.250 nan 0.000 0.436 866 F N -2.485 117.441 119.950 -0.039 0.000 2.978 866 F HA 0.619 5.143 4.527 -0.005 0.000 0.324 866 F C 0.403 176.141 175.800 -0.103 0.000 1.157 866 F CA -0.354 57.613 58.000 -0.055 0.000 0.879 866 F CB 0.583 39.536 39.000 -0.077 0.000 1.364 866 F HN 0.738 nan 8.300 nan 0.000 0.465 867 G N -0.462 108.517 108.800 0.297 0.000 2.176 867 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.253 867 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.253 867 G C 0.876 175.865 174.900 0.149 0.000 0.979 867 G CA 0.492 45.723 45.100 0.219 0.000 0.641 867 G HN 1.869 nan 8.290 nan 0.000 0.530 868 A N 0.048 122.951 122.820 0.138 0.000 2.019 868 A HA 0.243 4.560 4.320 -0.004 0.000 0.219 868 A C 2.355 180.039 177.584 0.167 0.000 1.164 868 A CA 2.719 54.868 52.037 0.187 0.000 0.644 868 A CB -0.515 18.570 19.000 0.140 0.000 0.805 868 A HN 1.587 nan 8.150 nan 0.000 0.449 869 T N -4.017 110.600 114.554 0.104 0.000 3.092 869 T HA 0.382 4.729 4.350 -0.004 0.000 0.258 869 T C 1.112 175.815 174.700 0.006 0.000 1.031 869 T CA 0.095 62.224 62.100 0.048 0.000 0.925 869 T CB 0.021 68.926 68.868 0.062 0.000 1.036 869 T HN 0.194 nan 8.240 nan 0.000 0.544 870 I N 0.310 120.900 120.570 0.034 0.000 3.443 870 I HA 0.394 4.562 4.170 -0.004 0.000 0.277 870 I C 1.077 177.177 176.117 -0.029 0.000 1.169 870 I CA -0.026 61.303 61.300 0.048 0.000 1.419 870 I CB -0.657 37.478 38.000 0.225 0.000 1.331 870 I HN 0.255 nan 8.210 nan 0.000 0.458 871 L N 0.880 122.091 121.223 -0.021 0.000 2.466 871 L HA 0.146 4.483 4.340 -0.004 0.000 0.257 871 L C 1.269 177.889 176.870 -0.417 0.000 1.189 871 L CA 0.104 54.894 54.840 -0.083 0.000 0.813 871 L CB 0.582 42.674 42.059 0.055 0.000 1.118 871 L HN 0.226 nan 8.230 nan 0.000 0.471 872 Q N -0.667 118.963 119.800 -0.284 0.000 2.379 872 Q HA 0.181 4.519 4.340 -0.004 0.000 0.184 872 Q C -0.009 175.770 176.000 -0.369 0.000 0.663 872 Q CA 0.382 55.929 55.803 -0.427 0.000 0.870 872 Q CB 0.972 29.498 28.738 -0.353 0.000 1.238 872 Q HN 0.559 nan 8.270 nan 0.000 0.475 873 H N 1.599 120.701 119.070 0.053 0.000 2.336 873 H HA 0.326 4.879 4.556 -0.004 0.000 0.230 873 H C -2.327 173.036 175.328 0.059 0.000 1.426 873 H CA -1.714 54.373 56.048 0.065 0.000 1.359 873 H CB 1.043 30.825 29.762 0.034 0.000 1.555 873 H HN 0.126 nan 8.280 nan 0.000 0.512 874 P HA 0.087 nan 4.420 nan 0.000 0.267 874 P C 0.763 178.136 177.300 0.122 0.000 1.209 874 P CA -0.177 62.992 63.100 0.115 0.000 0.763 874 P CB 1.533 33.291 31.700 0.097 0.000 0.816 875 R N 1.695 122.263 120.500 0.112 0.000 2.517 875 R HA 0.339 4.676 4.340 -0.004 0.000 0.265 875 R C 0.854 177.216 176.300 0.104 0.000 0.921 875 R CA 0.091 56.263 56.100 0.121 0.000 1.054 875 R CB 1.099 31.489 30.300 0.150 0.000 1.340 875 R HN 0.649 nan 8.270 nan 0.000 0.551 876 G N 0.050 108.903 108.800 0.089 0.000 2.742 876 G HA2 0.506 4.463 3.960 -0.004 0.000 0.296 876 G HA3 0.506 4.463 3.960 -0.004 0.000 0.296 876 G C -1.848 173.100 174.900 0.079 0.000 1.436 876 G CA -0.304 44.846 45.100 0.085 0.000 0.928 876 G HN -0.047 nan 8.290 nan 0.000 0.520 877 V N 0.114 120.078 119.914 0.083 0.000 3.012 877 V HA 0.937 5.054 4.120 -0.004 0.000 0.307 877 V C -0.745 175.406 176.094 0.095 0.000 1.166 877 V CA 0.217 62.568 62.300 0.086 0.000 0.974 877 V CB 2.174 34.043 31.823 0.077 0.000 1.040 877 V HN 1.331 nan 8.190 nan 0.000 0.428 878 T N 3.439 118.055 114.554 0.104 0.000 2.749 878 T HA 0.697 5.044 4.350 -0.004 0.000 0.310 878 T C -2.005 172.767 174.700 0.121 0.000 1.496 878 T CA -0.154 62.015 62.100 0.114 0.000 1.006 878 T CB 1.727 70.673 68.868 0.129 0.000 1.457 878 T HN 0.866 nan 8.240 nan 0.000 0.497 879 V N 3.471 123.460 119.914 0.125 0.000 2.656 879 V HA 0.524 4.641 4.120 -0.004 0.000 0.307 879 V C -0.458 175.722 176.094 0.143 0.000 1.051 879 V CA -0.939 61.439 62.300 0.129 0.000 0.893 879 V CB 1.855 33.746 31.823 0.115 0.000 0.999 879 V HN 1.030 nan 8.190 nan 0.000 0.426 880 D N 2.810 123.308 120.400 0.164 0.000 2.451 880 D HA 0.108 4.745 4.640 -0.004 0.000 0.259 880 D C 0.998 177.383 176.300 0.142 0.000 1.201 880 D CA -0.655 53.455 54.000 0.183 0.000 1.028 880 D CB 0.384 41.345 40.800 0.268 0.000 1.095 880 D HN 0.450 nan 8.370 nan 0.000 0.539 881 N N -0.065 118.711 118.700 0.126 0.000 2.573 881 N HA -0.160 4.577 4.740 -0.004 0.000 0.187 881 N C 0.416 175.979 175.510 0.088 0.000 1.107 881 N CA 0.639 53.746 53.050 0.095 0.000 0.918 881 N CB -0.171 38.363 38.487 0.079 0.000 0.966 881 N HN 0.270 nan 8.380 nan 0.000 0.448 882 K N -0.574 119.889 120.400 0.106 0.000 2.373 882 K HA 0.232 4.549 4.320 -0.004 0.000 0.202 882 K C 0.821 177.478 176.600 0.095 0.000 1.025 882 K CA 0.305 56.648 56.287 0.094 0.000 1.115 882 K CB 0.196 32.759 32.500 0.104 0.000 0.858 882 K HN 0.349 nan 8.250 nan 0.000 0.525 883 G N 2.016 110.876 108.800 0.101 0.000 2.159 883 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.256 883 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.256 883 G C -0.014 174.954 174.900 0.113 0.000 0.977 883 G CA -0.015 45.143 45.100 0.096 0.000 0.652 883 G HN 0.305 nan 8.290 nan 0.000 0.531 884 R N -0.252 120.328 120.500 0.133 0.000 2.490 884 R HA 0.566 4.903 4.340 -0.004 0.000 0.280 884 R C 0.421 176.806 176.300 0.142 0.000 1.077 884 R CA -0.227 55.955 56.100 0.137 0.000 1.065 884 R CB 0.721 31.108 30.300 0.145 0.000 1.003 884 R HN 0.309 nan 8.270 nan 0.000 0.470 885 I N 4.354 125.029 120.570 0.175 0.000 2.312 885 I HA 0.212 4.379 4.170 -0.004 0.000 0.290 885 I C -0.409 175.822 176.117 0.190 0.000 1.008 885 I CA -0.582 60.837 61.300 0.197 0.000 1.226 885 I CB 1.079 39.233 38.000 0.257 0.000 1.371 885 I HN 0.341 nan 8.210 nan 0.000 0.468 886 I N 7.458 128.097 120.570 0.113 0.000 2.336 886 I HA 0.327 4.495 4.170 -0.004 0.000 0.292 886 I C -0.190 175.972 176.117 0.076 0.000 0.991 886 I CA -0.352 60.973 61.300 0.043 0.000 1.227 886 I CB 1.593 39.591 38.000 -0.004 0.000 1.366 886 I HN 0.175 nan 8.210 nan 0.000 0.466 887 V N 6.952 126.901 119.914 0.058 0.000 2.540 887 V HA 0.516 4.633 4.120 -0.004 0.000 0.302 887 V C -0.530 175.546 176.094 -0.030 0.000 1.035 887 V CA -0.864 61.476 62.300 0.067 0.000 0.873 887 V CB 2.207 34.133 31.823 0.172 0.000 0.992 887 V HN 0.442 nan 8.190 nan 0.000 0.428 888 V N 4.732 124.641 119.914 -0.008 0.000 2.513 888 V HA 0.634 4.752 4.120 -0.004 0.000 0.299 888 V C -0.382 175.715 176.094 0.004 0.000 1.035 888 V CA -0.116 62.157 62.300 -0.046 0.000 0.889 888 V CB 1.884 33.700 31.823 -0.012 0.000 0.988 888 V HN 1.007 nan 8.190 nan 0.000 0.440 889 E N 4.820 125.009 120.200 -0.018 0.000 2.256 889 E HA 0.502 4.849 4.350 -0.004 0.000 0.267 889 E C -0.744 175.884 176.600 0.048 0.000 0.892 889 E CA -0.620 55.806 56.400 0.042 0.000 0.775 889 E CB 2.046 31.770 29.700 0.040 0.000 1.207 889 E HN 0.968 nan 8.360 nan 0.000 0.420 890 C N 0.181 119.528 119.300 0.078 0.000 2.548 890 C HA 0.550 5.007 4.460 -0.004 0.000 0.412 890 C C 1.334 176.296 174.990 -0.047 0.000 1.588 890 C CA -0.334 58.698 59.018 0.023 0.000 1.861 890 C CB 0.945 28.698 27.740 0.022 0.000 1.983 890 C HN 1.099 nan 8.230 nan 0.000 0.497 891 K N -1.815 118.503 120.400 -0.136 0.000 3.580 891 K HA -0.190 4.128 4.320 -0.004 0.000 0.288 891 K C 0.338 176.899 176.600 -0.065 0.000 1.160 891 K CA 2.000 58.178 56.287 -0.182 0.000 1.053 891 K CB -1.193 31.047 32.500 -0.432 0.000 1.362 891 K HN 0.897 nan 8.250 nan 0.000 0.436 892 V N 0.449 120.358 119.914 -0.009 0.000 3.544 892 V HA 0.145 4.263 4.120 -0.004 0.000 0.298 892 V C -0.444 175.646 176.094 -0.006 0.000 1.580 892 V CA 0.030 62.335 62.300 0.008 0.000 1.122 892 V CB 0.671 32.520 31.823 0.044 0.000 0.951 892 V HN 0.263 nan 8.190 nan 0.000 0.448 893 M N 1.510 121.104 119.600 -0.009 0.000 3.963 893 M HA -0.173 4.304 4.480 -0.004 0.000 0.157 893 M C -0.102 176.159 176.300 -0.065 0.000 1.521 893 M CA 1.441 56.729 55.300 -0.019 0.000 1.072 893 M CB -1.730 30.876 32.600 0.010 0.000 1.341 893 M HN 0.691 nan 8.290 nan 0.000 0.277 894 R N 0.690 121.114 120.500 -0.127 0.000 2.643 894 R HA 0.808 5.145 4.340 -0.004 0.000 0.269 894 R C -1.809 174.263 176.300 -0.380 0.000 1.037 894 R CA -0.770 55.186 56.100 -0.240 0.000 0.894 894 R CB 1.987 32.184 30.300 -0.172 0.000 1.238 894 R HN 0.319 nan 8.270 nan 0.000 0.459 895 V N 5.249 124.727 119.914 -0.727 0.000 2.487 895 V HA 0.536 4.654 4.120 -0.004 0.000 0.298 895 V C -0.279 175.345 176.094 -0.784 0.000 1.028 895 V CA -0.620 61.181 62.300 -0.830 0.000 0.860 895 V CB 1.774 32.798 31.823 -1.332 0.000 0.991 895 V HN 0.593 nan 8.190 nan 0.000 0.427 896 I N 5.492 125.782 120.570 -0.466 0.000 2.509 896 I HA 0.571 4.738 4.170 -0.004 0.000 0.293 896 I C -0.797 175.091 176.117 -0.382 0.000 1.020 896 I CA -0.585 60.444 61.300 -0.452 0.000 1.088 896 I CB 2.181 39.963 38.000 -0.364 0.000 1.267 896 I HN 0.402 nan 8.210 nan 0.000 0.430 897 I N 5.338 125.634 120.570 -0.455 0.000 2.436 897 I HA 0.464 4.631 4.170 -0.004 0.000 0.289 897 I C -0.919 175.004 176.117 -0.324 0.000 1.010 897 I CA -0.369 60.768 61.300 -0.272 0.000 1.098 897 I CB 1.477 39.328 38.000 -0.249 0.000 1.266 897 I HN 0.356 nan 8.210 nan 0.000 0.434 898 F N 3.036 122.980 119.950 -0.009 0.000 2.618 898 F HA 0.462 4.987 4.527 -0.004 0.000 0.332 898 F C 0.120 175.909 175.800 -0.019 0.000 1.061 898 F CA -0.728 57.263 58.000 -0.015 0.000 0.974 898 F CB 1.251 40.285 39.000 0.057 0.000 1.310 898 F HN 0.451 nan 8.300 nan 0.000 0.491 899 D N -0.354 120.133 120.400 0.144 0.000 2.442 899 D HA 0.213 4.850 4.640 -0.004 0.000 0.254 899 D C 0.539 176.851 176.300 0.020 0.000 1.069 899 D CA -0.598 53.441 54.000 0.066 0.000 1.017 899 D CB 0.876 41.685 40.800 0.016 0.000 1.172 899 D HN 0.410 nan 8.370 nan 0.000 0.561 900 Q N -0.510 119.310 119.800 0.034 0.000 2.197 900 Q HA -0.111 4.226 4.340 -0.004 0.000 0.207 900 Q C 1.065 177.046 176.000 -0.031 0.000 0.984 900 Q CA 1.561 57.390 55.803 0.043 0.000 0.869 900 Q CB -0.203 28.557 28.738 0.037 0.000 0.906 900 Q HN 0.421 nan 8.270 nan 0.000 0.426 901 N N -1.615 117.008 118.700 -0.128 0.000 2.467 901 N HA 0.050 4.788 4.740 -0.004 0.000 0.184 901 N C 0.547 175.754 175.510 -0.505 0.000 1.106 901 N CA 0.980 53.913 53.050 -0.195 0.000 0.892 901 N CB 0.869 39.285 38.487 -0.120 0.000 0.969 901 N HN 0.388 nan 8.380 nan 0.000 0.454 902 G N 0.680 108.894 108.800 -0.976 0.000 2.159 902 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.227 902 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.227 902 G C -0.191 174.371 174.900 -0.563 0.000 0.986 902 G CA -0.522 43.440 45.100 -1.896 0.000 0.651 902 G HN 0.240 nan 8.290 nan 0.000 0.523 903 N N 0.448 119.001 118.700 -0.244 0.000 2.514 903 N HA 0.363 5.100 4.740 -0.004 0.000 0.277 903 N C 0.417 175.930 175.510 0.006 0.000 1.126 903 N CA -0.098 52.911 53.050 -0.067 0.000 0.978 903 N CB 1.948 40.397 38.487 -0.063 0.000 1.106 903 N HN 0.062 nan 8.380 nan 0.000 0.461 904 V N 4.036 123.924 119.914 -0.043 0.000 2.415 904 V HA 0.032 4.149 4.120 -0.004 0.000 0.267 904 V C 1.745 177.759 176.094 -0.132 0.000 1.042 904 V CA 0.002 62.165 62.300 -0.228 0.000 1.000 904 V CB 0.095 31.773 31.823 -0.242 0.000 1.015 904 V HN 0.564 nan 8.190 nan 0.000 0.478 905 L N 4.264 125.413 121.223 -0.123 0.000 2.270 905 L HA 0.265 4.602 4.340 -0.004 0.000 0.210 905 L C 0.981 177.879 176.870 0.047 0.000 1.104 905 L CA 0.776 55.600 54.840 -0.026 0.000 0.804 905 L CB -0.137 41.925 42.059 0.006 0.000 0.937 905 L HN 0.763 nan 8.230 nan 0.000 0.450 906 H N -0.170 118.807 119.070 -0.156 0.000 2.901 906 H HA 0.275 4.829 4.556 -0.004 0.000 0.267 906 H C -1.677 173.544 175.328 -0.179 0.000 1.434 906 H CA -0.898 55.088 56.048 -0.103 0.000 1.215 906 H CB 1.506 31.266 29.762 -0.005 0.000 1.825 906 H HN -0.027 nan 8.280 nan 0.000 0.470 907 K N 1.687 121.819 120.400 -0.447 0.000 2.578 907 K HA 0.435 4.753 4.320 -0.004 0.000 0.269 907 K C -2.027 174.272 176.600 -0.501 0.000 0.941 907 K CA -0.824 55.131 56.287 -0.553 0.000 0.847 907 K CB 2.078 34.360 32.500 -0.362 0.000 1.397 907 K HN 0.267 nan 8.250 nan 0.000 0.422 908 F N -1.289 118.405 119.950 -0.427 0.000 2.654 908 F HA 0.732 5.256 4.527 -0.004 0.000 0.308 908 F C -0.310 175.372 175.800 -0.197 0.000 1.108 908 F CA -0.908 56.921 58.000 -0.284 0.000 0.957 908 F CB 1.231 40.051 39.000 -0.300 0.000 1.309 908 F HN 0.662 nan 8.300 nan 0.000 0.446 909 G N -0.628 108.236 108.800 0.106 0.000 2.504 909 G HA2 0.485 4.442 3.960 -0.004 0.000 0.288 909 G HA3 0.485 4.442 3.960 -0.004 0.000 0.288 909 G C -0.579 174.420 174.900 0.166 0.000 1.182 909 G CA -0.373 44.756 45.100 0.049 0.000 0.894 909 G HN 1.621 nan 8.290 nan 0.000 0.521 910 C N -0.575 118.785 119.300 0.100 0.000 3.573 910 C HA 0.367 4.825 4.460 -0.004 0.000 0.319 910 C C 1.687 176.778 174.990 0.169 0.000 2.699 910 C CA -0.278 58.846 59.018 0.177 0.000 1.507 910 C CB -0.627 27.129 27.740 0.027 0.000 2.945 910 C HN 0.727 nan 8.230 nan 0.000 0.438 911 S N 0.739 116.501 115.700 0.103 0.000 2.507 911 S HA -0.082 4.386 4.470 -0.004 0.000 0.235 911 S C 1.431 176.049 174.600 0.030 0.000 0.988 911 S CA 0.881 59.114 58.200 0.055 0.000 0.944 911 S CB -0.352 62.863 63.200 0.025 0.000 0.762 911 S HN 0.793 nan 8.310 nan 0.000 0.526 912 K N -0.078 120.350 120.400 0.046 0.000 2.361 912 K HA 0.095 4.412 4.320 -0.004 0.000 0.196 912 K C 0.680 177.006 176.600 -0.456 0.000 1.039 912 K CA 0.855 57.029 56.287 -0.187 0.000 1.001 912 K CB 0.005 32.358 32.500 -0.244 0.000 0.795 912 K HN 0.588 nan 8.250 nan 0.000 0.495 913 H N -1.261 117.826 119.070 0.028 0.000 3.360 913 H HA 0.298 4.851 4.556 -0.004 0.000 0.262 913 H C -0.445 174.931 175.328 0.080 0.000 1.149 913 H CA -0.213 55.823 56.048 -0.021 0.000 1.181 913 H CB 0.817 30.573 29.762 -0.010 0.000 1.564 913 H HN -0.135 nan 8.280 nan 0.000 0.565 914 L N 0.543 121.886 121.223 0.200 0.000 2.365 914 L HA 0.353 4.690 4.340 -0.004 0.000 0.273 914 L C 0.643 177.570 176.870 0.094 0.000 1.000 914 L CA -0.228 54.712 54.840 0.166 0.000 0.819 914 L CB 3.115 45.279 42.059 0.174 0.000 1.284 914 L HN 0.193 nan 8.230 nan 0.000 0.418 915 E N 2.776 123.035 120.200 0.099 0.000 2.367 915 E HA 0.161 4.508 4.350 -0.004 0.000 0.204 915 E C -0.265 176.429 176.600 0.157 0.000 0.840 915 E CA 0.028 56.480 56.400 0.086 0.000 1.051 915 E CB 1.020 30.754 29.700 0.057 0.000 1.051 915 E HN 0.512 nan 8.360 nan 0.000 0.509 916 F N 2.917 122.874 119.950 0.012 0.000 2.946 916 F HA 0.373 4.897 4.527 -0.004 0.000 0.375 916 F C -2.701 173.119 175.800 0.035 0.000 1.320 916 F CA -2.393 55.617 58.000 0.017 0.000 1.181 916 F CB 1.333 40.344 39.000 0.019 0.000 2.051 916 F HN -0.136 nan 8.300 nan 0.000 0.622 917 P HA 0.111 nan 4.420 nan 0.000 0.271 917 P C -0.682 176.741 177.300 0.205 0.000 1.216 917 P CA 0.186 63.411 63.100 0.208 0.000 0.776 917 P CB 1.040 32.831 31.700 0.152 0.000 0.881 918 N N 0.828 119.580 118.700 0.086 0.000 2.039 918 N HA 0.242 4.980 4.740 -0.004 0.000 0.228 918 N C -0.125 175.419 175.510 0.058 0.000 1.369 918 N CA -0.343 52.735 53.050 0.047 0.000 0.806 918 N CB 0.520 38.919 38.487 -0.148 0.000 1.190 918 N HN 0.537 nan 8.380 nan 0.000 0.506 919 G N -0.577 108.270 108.800 0.079 0.000 2.616 919 G HA2 0.568 4.525 3.960 -0.004 0.000 0.294 919 G HA3 0.568 4.525 3.960 -0.004 0.000 0.294 919 G C -2.277 172.693 174.900 0.117 0.000 1.489 919 G CA -0.425 44.729 45.100 0.090 0.000 0.836 919 G HN 0.506 nan 8.290 nan 0.000 0.527 920 V N 0.552 120.541 119.914 0.125 0.000 3.000 920 V HA 0.806 4.923 4.120 -0.004 0.000 0.300 920 V C -0.904 175.293 176.094 0.171 0.000 1.251 920 V CA 0.017 62.413 62.300 0.160 0.000 0.972 920 V CB 1.871 33.776 31.823 0.136 0.000 1.065 920 V HN 1.878 nan 8.190 nan 0.000 0.431 921 V N 4.197 124.251 119.914 0.233 0.000 3.160 921 V HA 1.024 5.142 4.120 -0.004 0.000 0.310 921 V C -0.592 175.716 176.094 0.357 0.000 1.181 921 V CA -0.235 62.205 62.300 0.233 0.000 1.047 921 V CB 1.646 33.570 31.823 0.168 0.000 1.068 921 V HN 1.914 nan 8.190 nan 0.000 0.441 922 V N -0.450 119.660 119.914 0.328 0.000 3.078 922 V HA 0.713 4.831 4.120 -0.004 0.000 0.311 922 V C -0.479 175.823 176.094 0.347 0.000 1.138 922 V CA -0.188 62.353 62.300 0.402 0.000 1.007 922 V CB 1.349 33.372 31.823 0.333 0.000 1.045 922 V HN 1.344 nan 8.190 nan 0.000 0.432 923 N N 0.427 119.360 118.700 0.388 0.000 2.823 923 N HA 0.444 5.182 4.740 -0.004 0.000 0.324 923 N C -0.622 174.991 175.510 0.171 0.000 1.336 923 N CA -0.102 53.103 53.050 0.260 0.000 0.861 923 N CB 1.155 39.829 38.487 0.313 0.000 1.157 923 N HN 0.823 nan 8.380 nan 0.000 0.585 924 D N -1.203 119.265 120.400 0.112 0.000 2.615 924 D HA 0.160 4.797 4.640 -0.004 0.000 0.236 924 D C -0.286 176.023 176.300 0.015 0.000 1.233 924 D CA -0.155 53.883 54.000 0.063 0.000 0.829 924 D CB -0.030 40.803 40.800 0.056 0.000 1.024 924 D HN 0.466 nan 8.370 nan 0.000 0.490 925 K N 0.282 120.678 120.400 -0.006 0.000 2.761 925 K HA 0.114 4.431 4.320 -0.004 0.000 0.196 925 K C -0.257 176.238 176.600 -0.175 0.000 1.134 925 K CA -0.336 55.913 56.287 -0.064 0.000 1.082 925 K CB 0.700 33.191 32.500 -0.015 0.000 0.768 925 K HN -0.095 nan 8.250 nan 0.000 0.475 926 Q N 0.849 120.461 119.800 -0.314 0.000 2.468 926 Q HA -0.212 4.125 4.340 -0.004 0.000 0.289 926 Q C -1.185 174.628 176.000 -0.313 0.000 1.299 926 Q CA 0.993 56.319 55.803 -0.796 0.000 0.838 926 Q CB -1.155 26.959 28.738 -1.040 0.000 1.195 926 Q HN 0.423 nan 8.270 nan 0.000 0.456 927 E N 0.473 120.638 120.200 -0.058 0.000 2.187 927 E HA 0.518 4.865 4.350 -0.004 0.000 0.268 927 E C -0.330 176.214 176.600 -0.093 0.000 0.896 927 E CA -0.691 55.638 56.400 -0.118 0.000 0.766 927 E CB 1.495 31.049 29.700 -0.243 0.000 1.142 927 E HN 0.189 nan 8.360 nan 0.000 0.408 928 I N 3.154 123.666 120.570 -0.097 0.000 2.339 928 I HA 0.285 4.452 4.170 -0.004 0.000 0.290 928 I C -0.763 175.252 176.117 -0.169 0.000 0.994 928 I CA -0.648 60.676 61.300 0.040 0.000 1.191 928 I CB 0.575 38.714 38.000 0.232 0.000 1.343 928 I HN 0.365 nan 8.210 nan 0.000 0.458 929 F N 7.009 127.082 119.950 0.206 0.000 2.361 929 F HA 0.513 5.037 4.527 -0.004 0.000 0.364 929 F C 0.140 176.044 175.800 0.174 0.000 1.117 929 F CA -0.449 57.650 58.000 0.164 0.000 1.071 929 F CB 0.814 39.873 39.000 0.099 0.000 1.188 929 F HN 0.194 nan 8.300 nan 0.000 0.464 930 I N 2.942 123.714 120.570 0.337 0.000 2.378 930 I HA 0.270 4.437 4.170 -0.004 0.000 0.291 930 I C -0.115 176.130 176.117 0.214 0.000 0.992 930 I CA -0.789 60.672 61.300 0.268 0.000 1.154 930 I CB 1.797 39.971 38.000 0.290 0.000 1.315 930 I HN 0.520 nan 8.210 nan 0.000 0.448 931 S N 3.368 119.159 115.700 0.152 0.000 2.505 931 S HA 0.232 4.699 4.470 -0.004 0.000 0.276 931 S C -0.461 174.186 174.600 0.078 0.000 1.274 931 S CA -0.708 57.550 58.200 0.096 0.000 1.053 931 S CB 1.274 64.511 63.200 0.061 0.000 0.919 931 S HN 0.555 nan 8.310 nan 0.000 0.490 932 D N 1.825 122.260 120.400 0.059 0.000 2.461 932 D HA 0.192 4.830 4.640 -0.004 0.000 0.240 932 D C 0.933 177.216 176.300 -0.028 0.000 1.094 932 D CA -0.544 53.485 54.000 0.049 0.000 0.868 932 D CB 0.574 41.421 40.800 0.078 0.000 1.062 932 D HN 0.694 nan 8.370 nan 0.000 0.530 933 N N 3.520 122.173 118.700 -0.080 0.000 2.061 933 N HA -0.196 4.541 4.740 -0.004 0.000 0.193 933 N C 0.994 176.448 175.510 -0.093 0.000 1.030 933 N CA 1.051 54.032 53.050 -0.115 0.000 0.856 933 N CB 0.229 38.474 38.487 -0.403 0.000 1.023 933 N HN 0.371 nan 8.380 nan 0.000 0.424 934 R N -0.381 120.093 120.500 -0.043 0.000 2.310 934 R HA 0.166 4.503 4.340 -0.004 0.000 0.202 934 R C 1.243 177.298 176.300 -0.409 0.000 0.933 934 R CA 0.400 56.395 56.100 -0.175 0.000 1.054 934 R CB 0.267 30.609 30.300 0.069 0.000 0.985 934 R HN 0.202 nan 8.270 nan 0.000 0.489 935 A N -0.236 122.400 122.820 -0.307 0.000 2.348 935 A HA 0.079 4.396 4.320 -0.004 0.000 0.224 935 A C -0.335 177.130 177.584 -0.199 0.000 1.227 935 A CA -0.218 51.692 52.037 -0.213 0.000 0.885 935 A CB -0.000 18.960 19.000 -0.066 0.000 0.933 935 A HN 0.402 nan 8.150 nan 0.000 0.506 936 H N -1.308 117.693 119.070 -0.115 0.000 2.741 936 H HA -0.194 4.359 4.556 -0.004 0.000 0.305 936 H C 0.397 175.663 175.328 -0.103 0.000 1.169 936 H CA 0.915 56.868 56.048 -0.158 0.000 1.144 936 H CB -2.547 27.078 29.762 -0.229 0.000 1.397 936 H HN 1.141 nan 8.280 nan 0.000 0.409 937 C N -4.281 115.013 119.300 -0.009 0.000 3.260 937 C HA 0.735 5.192 4.460 -0.004 0.000 0.366 937 C C -0.168 174.821 174.990 -0.002 0.000 1.537 937 C CA -0.792 58.209 59.018 -0.027 0.000 1.160 937 C CB 1.729 29.449 27.740 -0.034 0.000 1.760 937 C HN 0.112 nan 8.230 nan 0.000 0.432 938 V N 2.365 122.273 119.914 -0.009 0.000 2.513 938 V HA 0.585 4.703 4.120 -0.004 0.000 0.299 938 V C -0.575 175.573 176.094 0.091 0.000 1.035 938 V CA -0.243 62.097 62.300 0.067 0.000 0.889 938 V CB 1.915 33.783 31.823 0.076 0.000 0.988 938 V HN 0.804 nan 8.190 nan 0.000 0.440 939 K N 3.667 124.164 120.400 0.161 0.000 2.182 939 K HA 0.639 4.956 4.320 -0.004 0.000 0.262 939 K C -1.045 175.539 176.600 -0.027 0.000 0.957 939 K CA -0.527 55.835 56.287 0.124 0.000 0.842 939 K CB 2.258 34.915 32.500 0.261 0.000 1.099 939 K HN 0.391 nan 8.250 nan 0.000 0.438 940 V N 4.290 123.985 119.914 -0.365 0.000 2.435 940 V HA 0.538 4.655 4.120 -0.004 0.000 0.290 940 V C -0.501 175.133 176.094 -0.767 0.000 1.030 940 V CA -0.690 61.312 62.300 -0.498 0.000 0.881 940 V CB 0.511 32.041 31.823 -0.488 0.000 0.983 940 V HN 0.561 nan 8.190 nan 0.000 0.445 941 F N 2.129 121.930 119.950 -0.249 0.000 2.640 941 F HA 0.625 5.150 4.527 -0.004 0.000 0.324 941 F C 0.140 175.831 175.800 -0.181 0.000 1.077 941 F CA -0.985 56.896 58.000 -0.199 0.000 0.965 941 F CB 1.822 40.769 39.000 -0.088 0.000 1.351 941 F HN 0.610 nan 8.300 nan 0.000 0.487 942 N N -1.217 117.505 118.700 0.037 0.000 2.525 942 N HA 0.251 4.988 4.740 -0.004 0.000 0.288 942 N C -0.072 175.555 175.510 0.194 0.000 1.242 942 N CA -0.712 52.373 53.050 0.058 0.000 0.905 942 N CB 0.289 38.753 38.487 -0.040 0.000 1.258 942 N HN 0.417 nan 8.380 nan 0.000 0.551 943 Y N -0.602 119.715 120.300 0.029 0.000 2.384 943 Y HA -0.055 4.492 4.550 -0.005 0.000 0.289 943 Y C 1.390 177.398 175.900 0.179 0.000 1.152 943 Y CA 1.020 59.206 58.100 0.145 0.000 1.258 943 Y CB -0.513 38.033 38.460 0.143 0.000 0.979 943 Y HN 0.639 nan 8.280 nan 0.000 0.549 944 E N -1.023 119.283 120.200 0.176 0.000 2.427 944 E HA 0.106 4.453 4.350 -0.004 0.000 0.196 944 E C 1.889 178.407 176.600 -0.136 0.000 1.028 944 E CA 0.830 57.311 56.400 0.134 0.000 0.864 944 E CB -0.347 29.367 29.700 0.024 0.000 0.813 944 E HN 0.409 nan 8.360 nan 0.000 0.514 945 G N 0.103 108.484 108.800 -0.698 0.000 2.144 945 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.218 945 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.218 945 G C -0.142 174.390 174.900 -0.614 0.000 0.988 945 G CA -0.283 43.818 45.100 -1.665 0.000 0.659 945 G HN 0.107 nan 8.290 nan 0.000 0.522 946 Q N -0.319 119.316 119.800 -0.276 0.000 2.286 946 Q HA 0.358 4.695 4.340 -0.004 0.000 0.257 946 Q C -0.135 175.820 176.000 -0.076 0.000 0.941 946 Q CA -0.683 55.049 55.803 -0.119 0.000 0.912 946 Q CB 1.371 30.047 28.738 -0.104 0.000 1.192 946 Q HN 0.444 nan 8.270 nan 0.000 0.410 947 Y N 3.068 123.208 120.300 -0.266 0.000 2.442 947 Y HA 0.018 4.566 4.550 -0.004 0.000 0.330 947 Y C 0.230 175.904 175.900 -0.376 0.000 1.129 947 Y CA 0.451 58.210 58.100 -0.569 0.000 1.365 947 Y CB 0.346 38.333 38.460 -0.788 0.000 1.233 947 Y HN 0.624 nan 8.280 nan 0.000 0.529 948 L N 5.435 125.996 121.223 -1.104 0.000 2.433 948 L HA 0.362 4.699 4.340 -0.004 0.000 0.200 948 L C 0.251 176.592 176.870 -0.881 0.000 1.059 948 L CA 0.086 54.464 54.840 -0.770 0.000 0.835 948 L CB 0.087 41.855 42.059 -0.485 0.000 1.076 948 L HN 0.669 nan 8.230 nan 0.000 0.481 949 R N 0.197 120.025 120.500 -1.119 0.000 2.780 949 R HA 0.390 4.727 4.340 -0.004 0.000 0.280 949 R C -1.800 174.260 176.300 -0.398 0.000 1.016 949 R CA -0.914 54.806 56.100 -0.634 0.000 0.854 949 R CB 1.062 31.177 30.300 -0.307 0.000 1.293 949 R HN 0.012 nan 8.270 nan 0.000 0.483 950 Q N 1.152 120.889 119.800 -0.104 0.000 2.399 950 Q HA 0.716 5.053 4.340 -0.004 0.000 0.276 950 Q C -1.150 174.794 176.000 -0.093 0.000 1.098 950 Q CA -1.077 54.714 55.803 -0.020 0.000 0.827 950 Q CB 2.429 31.215 28.738 0.080 0.000 1.386 950 Q HN 0.558 nan 8.270 nan 0.000 0.443 951 I N 1.335 121.817 120.570 -0.147 0.000 2.498 951 I HA 0.669 4.836 4.170 -0.004 0.000 0.290 951 I C 0.316 176.115 176.117 -0.530 0.000 1.032 951 I CA -0.222 60.853 61.300 -0.374 0.000 1.073 951 I CB 1.706 39.495 38.000 -0.351 0.000 1.251 951 I HN 1.082 nan 8.210 nan 0.000 0.426 952 G N 4.020 112.363 108.800 -0.761 0.000 2.681 952 G HA2 0.300 4.257 3.960 -0.004 0.000 0.220 952 G HA3 0.300 4.257 3.960 -0.004 0.000 0.220 952 G C -0.289 174.518 174.900 -0.155 0.000 1.353 952 G CA -0.361 44.459 45.100 -0.467 0.000 0.872 952 G HN 1.433 nan 8.290 nan 0.000 0.557 953 G N -1.674 107.091 108.800 -0.057 0.000 2.321 953 G HA2 0.582 4.540 3.960 -0.004 0.000 0.298 953 G HA3 0.582 4.540 3.960 -0.004 0.000 0.298 953 G C -0.633 174.247 174.900 -0.035 0.000 1.385 953 G CA 0.373 45.457 45.100 -0.026 0.000 0.856 953 G HN 1.156 nan 8.290 nan 0.000 0.584 954 E N -0.262 119.908 120.200 -0.050 0.000 2.529 954 E HA 0.347 4.694 4.350 -0.004 0.000 0.259 954 E C 1.476 177.976 176.600 -0.165 0.000 0.966 954 E CA 1.835 58.121 56.400 -0.189 0.000 0.937 954 E CB 0.123 29.717 29.700 -0.177 0.000 0.923 954 E HN 2.070 nan 8.360 nan 0.000 0.468 955 G N 3.883 112.547 108.800 -0.227 0.000 2.217 955 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.246 955 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.246 955 G C 0.589 175.433 174.900 -0.093 0.000 0.990 955 G CA 0.317 45.329 45.100 -0.147 0.000 0.627 955 G HN 0.497 nan 8.290 nan 0.000 0.522 956 I N 0.500 121.026 120.570 -0.073 0.000 3.570 956 I HA 0.222 4.389 4.170 -0.004 0.000 0.270 956 I C 1.423 177.544 176.117 0.008 0.000 1.162 956 I CA 2.020 63.325 61.300 0.009 0.000 1.413 956 I CB -0.596 37.468 38.000 0.106 0.000 1.437 956 I HN 0.438 nan 8.210 nan 0.000 0.457 957 T N 0.411 114.960 114.554 -0.009 0.000 3.401 957 T HA 0.399 4.746 4.350 -0.004 0.000 0.341 957 T C -0.178 174.485 174.700 -0.061 0.000 1.674 957 T CA -0.625 61.472 62.100 -0.006 0.000 1.600 957 T CB -0.345 68.554 68.868 0.052 0.000 0.974 957 T HN -0.040 nan 8.240 nan 0.000 0.672 958 N N 2.359 120.928 118.700 -0.217 0.000 2.470 958 N HA 0.142 4.879 4.740 -0.004 0.000 0.268 958 N C -0.448 175.078 175.510 0.027 0.000 1.136 958 N CA -0.186 52.695 53.050 -0.282 0.000 0.961 958 N CB 0.005 38.067 38.487 -0.709 0.000 1.067 958 N HN 0.515 nan 8.380 nan 0.000 0.468 959 Y N -1.799 118.673 120.300 0.286 0.000 2.988 959 Y HA -0.170 4.377 4.550 -0.004 0.000 0.193 959 Y C -1.966 173.939 175.900 0.009 0.000 1.388 959 Y CA -0.403 57.757 58.100 0.099 0.000 0.904 959 Y CB -2.165 36.360 38.460 0.107 0.000 1.297 959 Y HN 0.461 nan 8.280 nan 0.000 0.432 960 P HA 0.055 nan 4.420 nan 0.000 0.266 960 P C 0.911 178.212 177.300 0.002 0.000 1.195 960 P CA 0.367 63.492 63.100 0.043 0.000 0.768 960 P CB 0.628 32.339 31.700 0.018 0.000 0.838 961 I N -0.089 120.490 120.570 0.014 0.000 4.139 961 I HA 0.556 4.723 4.170 -0.004 0.000 0.335 961 I C 0.678 176.797 176.117 0.003 0.000 1.327 961 I CA -0.037 61.251 61.300 -0.020 0.000 1.112 961 I CB 0.035 38.038 38.000 0.006 0.000 1.058 961 I HN 0.382 nan 8.210 nan 0.000 0.396 962 G N -0.371 108.446 108.800 0.028 0.000 2.328 962 G HA2 0.498 4.456 3.960 -0.004 0.000 0.295 962 G HA3 0.498 4.456 3.960 -0.004 0.000 0.295 962 G C -2.126 172.806 174.900 0.053 0.000 1.413 962 G CA -0.088 45.040 45.100 0.047 0.000 0.817 962 G HN 0.267 nan 8.290 nan 0.000 0.546 963 V N -0.506 119.446 119.914 0.063 0.000 2.971 963 V HA 0.985 5.103 4.120 -0.004 0.000 0.309 963 V C 0.154 176.279 176.094 0.052 0.000 1.130 963 V CA 0.539 62.873 62.300 0.057 0.000 0.964 963 V CB 2.003 33.876 31.823 0.083 0.000 1.029 963 V HN 1.990 nan 8.190 nan 0.000 0.427 964 G N 4.190 113.001 108.800 0.018 0.000 2.605 964 G HA2 0.763 4.720 3.960 -0.004 0.000 0.296 964 G HA3 0.763 4.720 3.960 -0.004 0.000 0.296 964 G C -1.833 173.051 174.900 -0.026 0.000 1.304 964 G CA -0.643 44.465 45.100 0.014 0.000 0.941 964 G HN 0.990 nan 8.290 nan 0.000 0.475 965 I N 0.125 120.689 120.570 -0.010 0.000 2.545 965 I HA 0.391 4.558 4.170 -0.004 0.000 0.292 965 I C -0.395 175.724 176.117 0.002 0.000 1.040 965 I CA -0.950 60.326 61.300 -0.041 0.000 1.068 965 I CB 1.882 39.856 38.000 -0.043 0.000 1.251 965 I HN 0.558 nan 8.210 nan 0.000 0.424 966 N N 2.737 121.435 118.700 -0.002 0.000 2.467 966 N HA 0.093 4.830 4.740 -0.004 0.000 0.262 966 N C 1.068 176.611 175.510 0.055 0.000 1.234 966 N CA 0.150 53.230 53.050 0.051 0.000 0.952 966 N CB 1.081 39.605 38.487 0.061 0.000 1.158 966 N HN 0.696 nan 8.380 nan 0.000 0.463 967 S N 0.349 116.094 115.700 0.076 0.000 2.474 967 S HA -0.123 4.345 4.470 -0.004 0.000 0.235 967 S C 1.218 175.848 174.600 0.051 0.000 0.997 967 S CA 0.825 59.063 58.200 0.063 0.000 0.949 967 S CB -0.124 63.116 63.200 0.066 0.000 0.766 967 S HN 0.598 nan 8.310 nan 0.000 0.517 968 N N 1.194 119.926 118.700 0.053 0.000 2.398 968 N HA 0.203 4.940 4.740 -0.004 0.000 0.188 968 N C 1.124 176.650 175.510 0.026 0.000 1.122 968 N CA 0.654 53.729 53.050 0.042 0.000 0.866 968 N CB -0.142 38.375 38.487 0.049 0.000 0.970 968 N HN 0.564 nan 8.380 nan 0.000 0.462 969 G N -0.005 108.805 108.800 0.018 0.000 2.159 969 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.256 969 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.256 969 G C -0.327 174.544 174.900 -0.048 0.000 0.977 969 G CA 0.200 45.294 45.100 -0.009 0.000 0.652 969 G HN 0.505 nan 8.290 nan 0.000 0.531 970 E N 0.037 120.218 120.200 -0.031 0.000 2.366 970 E HA 0.466 4.813 4.350 -0.004 0.000 0.266 970 E C 0.367 176.908 176.600 -0.097 0.000 1.051 970 E CA -0.596 55.777 56.400 -0.046 0.000 0.884 970 E CB 1.069 30.762 29.700 -0.011 0.000 1.006 970 E HN 0.149 nan 8.360 nan 0.000 0.417 971 I N 3.489 123.998 120.570 -0.101 0.000 2.304 971 I HA 0.140 4.308 4.170 -0.004 0.000 0.291 971 I C -0.484 175.624 176.117 -0.014 0.000 1.018 971 I CA -0.515 60.708 61.300 -0.129 0.000 1.260 971 I CB 0.437 38.310 38.000 -0.211 0.000 1.390 971 I HN 0.323 nan 8.210 nan 0.000 0.475 972 L N 7.746 128.931 121.223 -0.064 0.000 2.272 972 L HA 0.522 4.859 4.340 -0.004 0.000 0.289 972 L C 0.058 176.918 176.870 -0.016 0.000 1.032 972 L CA -0.337 54.453 54.840 -0.083 0.000 0.810 972 L CB 1.378 43.316 42.059 -0.203 0.000 1.205 972 L HN 0.394 nan 8.230 nan 0.000 0.422 973 I N 2.729 123.321 120.570 0.037 0.000 2.378 973 I HA 0.575 4.743 4.170 -0.004 0.000 0.291 973 I C 0.256 176.359 176.117 -0.024 0.000 0.992 973 I CA -0.426 60.901 61.300 0.045 0.000 1.154 973 I CB 2.038 40.107 38.000 0.116 0.000 1.315 973 I HN 0.665 nan 8.210 nan 0.000 0.448 974 A N 4.830 127.636 122.820 -0.024 0.000 2.337 974 A HA 0.835 5.152 4.320 -0.004 0.000 0.331 974 A C -1.138 176.441 177.584 -0.008 0.000 1.137 974 A CA -0.395 51.596 52.037 -0.076 0.000 0.807 974 A CB 1.274 20.310 19.000 0.059 0.000 1.250 974 A HN 0.822 nan 8.150 nan 0.000 0.468 975 D N -1.012 119.366 120.400 -0.036 0.000 2.599 975 D HA 0.266 4.904 4.640 -0.004 0.000 0.252 975 D C -0.872 175.524 176.300 0.161 0.000 1.232 975 D CA -0.564 53.488 54.000 0.087 0.000 0.819 975 D CB 0.978 41.841 40.800 0.105 0.000 1.401 975 D HN 0.360 nan 8.370 nan 0.000 0.429 976 N N -0.440 118.375 118.700 0.193 0.000 2.571 976 N HA -0.033 4.704 4.740 -0.004 0.000 0.298 976 N C 0.492 176.079 175.510 0.128 0.000 1.671 976 N CA -0.399 52.758 53.050 0.179 0.000 0.900 976 N CB 0.104 38.665 38.487 0.123 0.000 1.365 976 N HN 0.563 nan 8.380 nan 0.000 0.493 977 H N -0.049 119.066 119.070 0.074 0.000 2.428 977 H HA 0.016 4.570 4.556 -0.004 0.000 0.296 977 H C -0.285 175.074 175.328 0.051 0.000 1.062 977 H CA 0.981 57.083 56.048 0.091 0.000 1.350 977 H CB 0.293 30.166 29.762 0.184 0.000 1.403 977 H HN 0.238 nan 8.280 nan 0.000 0.533 978 N N 0.832 119.163 118.700 -0.615 0.000 3.151 978 N HA 0.109 4.846 4.740 -0.004 0.000 0.219 978 N C -1.908 173.403 175.510 -0.330 0.000 1.434 978 N CA -0.092 52.677 53.050 -0.468 0.000 0.767 978 N CB -0.233 37.877 38.487 -0.627 0.000 1.564 978 N HN 0.594 nan 8.380 nan 0.000 0.612 979 N N -0.078 118.532 118.700 -0.149 0.000 5.617 979 N HA -0.230 4.507 4.740 -0.004 0.000 0.380 979 N C -1.390 174.143 175.510 0.038 0.000 1.335 979 N CA -0.061 52.957 53.050 -0.054 0.000 2.459 979 N CB -0.384 38.062 38.487 -0.067 0.000 0.592 979 N HN 0.325 nan 8.380 nan 0.000 0.666 980 F N 2.028 121.947 119.950 -0.051 0.000 2.456 980 F HA 0.391 4.915 4.527 -0.004 0.000 0.358 980 F C 0.038 175.792 175.800 -0.077 0.000 1.095 980 F CA -0.295 57.679 58.000 -0.044 0.000 1.216 980 F CB 0.381 39.374 39.000 -0.013 0.000 1.125 980 F HN 0.263 nan 8.300 nan 0.000 0.549 981 N N 5.892 124.230 118.700 -0.602 0.000 2.238 981 N HA 0.485 5.222 4.740 -0.004 0.000 0.302 981 N C -2.008 173.090 175.510 -0.687 0.000 1.072 981 N CA -0.578 52.171 53.050 -0.502 0.000 0.792 981 N CB 2.534 40.935 38.487 -0.143 0.000 1.425 981 N HN 0.502 nan 8.380 nan 0.000 0.478 982 L N 1.170 122.095 121.223 -0.497 0.000 2.381 982 L HA 0.491 4.829 4.340 -0.004 0.000 0.274 982 L C -0.801 175.929 176.870 -0.233 0.000 0.988 982 L CA -0.145 54.463 54.840 -0.387 0.000 0.824 982 L CB 1.818 43.653 42.059 -0.374 0.000 1.263 982 L HN 0.491 nan 8.230 nan 0.000 0.410 983 T N 5.694 120.146 114.554 -0.170 0.000 2.840 983 T HA 0.627 4.975 4.350 -0.004 0.000 0.287 983 T C -0.254 174.285 174.700 -0.269 0.000 0.991 983 T CA -0.264 61.711 62.100 -0.209 0.000 0.964 983 T CB 0.927 69.755 68.868 -0.066 0.000 0.954 983 T HN 0.332 nan 8.240 nan 0.000 0.438 984 I N 3.489 123.785 120.570 -0.457 0.000 2.359 984 I HA 0.599 4.767 4.170 -0.004 0.000 0.294 984 I C -0.811 174.955 176.117 -0.585 0.000 0.987 984 I CA -0.773 60.313 61.300 -0.357 0.000 1.225 984 I CB 0.997 38.863 38.000 -0.223 0.000 1.366 984 I HN 0.505 nan 8.210 nan 0.000 0.466 985 F N 1.770 121.673 119.950 -0.079 0.000 2.620 985 F HA 0.482 5.006 4.527 -0.004 0.000 0.320 985 F C 0.713 176.471 175.800 -0.071 0.000 1.069 985 F CA -0.789 57.175 58.000 -0.061 0.000 0.953 985 F CB 1.918 40.886 39.000 -0.054 0.000 1.322 985 F HN 0.432 nan 8.300 nan 0.000 0.479 986 T N -2.288 112.366 114.554 0.168 0.000 2.788 986 T HA 0.188 4.535 4.350 -0.004 0.000 0.280 986 T C 0.605 175.335 174.700 0.050 0.000 0.984 986 T CA -0.579 61.562 62.100 0.069 0.000 0.972 986 T CB 0.977 69.880 68.868 0.059 0.000 1.039 986 T HN 0.688 nan 8.240 nan 0.000 0.530 987 Q N 0.128 119.933 119.800 0.008 0.000 2.364 987 Q HA -0.086 4.252 4.340 -0.004 0.000 0.207 987 Q C 1.426 177.491 176.000 0.108 0.000 0.970 987 Q CA 1.614 57.431 55.803 0.023 0.000 0.888 987 Q CB -0.270 28.509 28.738 0.068 0.000 0.951 987 Q HN 0.928 nan 8.270 nan 0.000 0.469 988 D N -2.193 118.249 120.400 0.070 0.000 2.349 988 D HA 0.086 4.724 4.640 -0.004 0.000 0.215 988 D C 0.996 177.319 176.300 0.038 0.000 1.016 988 D CA 0.624 54.654 54.000 0.050 0.000 0.870 988 D CB 0.373 41.194 40.800 0.035 0.000 0.917 988 D HN 0.172 nan 8.370 nan 0.000 0.524 989 G N 0.140 108.973 108.800 0.055 0.000 2.163 989 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.213 989 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.213 989 G C -0.037 174.963 174.900 0.167 0.000 0.991 989 G CA -0.097 45.016 45.100 0.022 0.000 0.653 989 G HN 0.504 nan 8.290 nan 0.000 0.518 990 Q N 0.447 120.360 119.800 0.189 0.000 2.295 990 Q HA 0.564 4.901 4.340 -0.004 0.000 0.259 990 Q C 0.457 176.596 176.000 0.232 0.000 0.976 990 Q CA -0.861 55.053 55.803 0.184 0.000 0.923 990 Q CB 0.594 29.385 28.738 0.089 0.000 1.185 990 Q HN 0.442 nan 8.270 nan 0.000 0.410 991 L N 5.625 126.966 121.223 0.197 0.000 2.513 991 L HA 0.034 4.371 4.340 -0.004 0.000 0.272 991 L C -0.122 176.646 176.870 -0.169 0.000 1.187 991 L CA 1.130 55.876 54.840 -0.157 0.000 0.895 991 L CB 0.374 42.359 42.059 -0.124 0.000 1.147 991 L HN 0.867 nan 8.230 nan 0.000 0.483 992 I N 1.821 122.232 120.570 -0.265 0.000 3.971 992 I HA 0.198 4.365 4.170 -0.004 0.000 0.303 992 I C 0.650 176.677 176.117 -0.150 0.000 1.233 992 I CA 0.230 61.441 61.300 -0.148 0.000 1.346 992 I CB 0.367 38.310 38.000 -0.095 0.000 1.273 992 I HN 0.654 nan 8.210 nan 0.000 0.448 993 S N 0.251 115.818 115.700 -0.222 0.000 2.579 993 S HA 0.840 5.307 4.470 -0.004 0.000 0.272 993 S C -1.698 172.775 174.600 -0.211 0.000 1.141 993 S CA -0.386 57.720 58.200 -0.156 0.000 0.843 993 S CB 2.054 65.211 63.200 -0.072 0.000 1.122 993 S HN 0.175 nan 8.310 nan 0.000 0.468 994 A N 3.269 126.006 122.820 -0.138 0.000 2.429 994 A HA 0.704 5.021 4.320 -0.004 0.000 0.289 994 A C -1.690 175.843 177.584 -0.085 0.000 1.043 994 A CA -0.533 51.422 52.037 -0.137 0.000 0.722 994 A CB 0.792 19.717 19.000 -0.126 0.000 1.243 994 A HN 0.623 nan 8.150 nan 0.000 0.415 995 L N 1.111 122.276 121.223 -0.097 0.000 2.309 995 L HA 0.841 5.178 4.340 -0.004 0.000 0.261 995 L C 0.018 176.820 176.870 -0.112 0.000 1.021 995 L CA -0.556 54.243 54.840 -0.069 0.000 0.823 995 L CB 1.653 43.694 42.059 -0.029 0.000 1.366 995 L HN 1.016 nan 8.230 nan 0.000 0.423 996 E N -0.674 119.483 120.200 -0.072 0.000 2.352 996 E HA 0.497 4.844 4.350 -0.004 0.000 0.280 996 E C -1.268 175.329 176.600 -0.006 0.000 0.930 996 E CA -0.758 55.594 56.400 -0.080 0.000 0.765 996 E CB 1.957 31.626 29.700 -0.051 0.000 1.219 996 E HN 0.485 nan 8.360 nan 0.000 0.434 997 S N 1.351 117.066 115.700 0.025 0.000 2.616 997 S HA 0.235 4.702 4.470 -0.004 0.000 0.277 997 S C 0.634 175.281 174.600 0.078 0.000 1.234 997 S CA -0.637 57.650 58.200 0.144 0.000 1.028 997 S CB 1.258 64.625 63.200 0.278 0.000 0.988 997 S HN 0.729 nan 8.310 nan 0.000 0.522 998 K N 0.564 121.006 120.400 0.070 0.000 2.458 998 K HA 0.280 4.598 4.320 -0.004 0.000 0.194 998 K C -0.470 176.118 176.600 -0.020 0.000 1.024 998 K CA -0.205 56.090 56.287 0.012 0.000 1.108 998 K CB -0.172 32.331 32.500 0.004 0.000 0.846 998 K HN 0.373 nan 8.250 nan 0.000 0.518 999 V N 2.350 122.248 119.914 -0.027 0.000 2.735 999 V HA 0.207 4.324 4.120 -0.004 0.000 0.310 999 V C -0.860 175.109 176.094 -0.209 0.000 1.061 999 V CA -1.174 61.049 62.300 -0.130 0.000 0.913 999 V CB 2.075 33.788 31.823 -0.184 0.000 1.005 999 V HN 0.296 nan 8.190 nan 0.000 0.428 1000 K N 3.504 123.777 120.400 -0.211 0.000 2.211 1000 K HA 0.587 4.904 4.320 -0.004 0.000 0.275 1000 K C -0.565 175.863 176.600 -0.287 0.000 1.024 1000 K CA -0.664 55.517 56.287 -0.177 0.000 0.887 1000 K CB 1.161 33.596 32.500 -0.108 0.000 1.084 1000 K HN 0.664 nan 8.250 nan 0.000 0.463 1001 H N 0.968 119.964 119.070 -0.124 0.000 2.500 1001 H HA 0.306 4.859 4.556 -0.004 0.000 0.351 1001 H C 0.200 175.423 175.328 -0.175 0.000 1.281 1001 H CA -0.386 55.536 56.048 -0.209 0.000 1.368 1001 H CB 1.628 31.188 29.762 -0.337 0.000 1.616 1001 H HN 0.840 nan 8.280 nan 0.000 0.591 1002 A N 0.718 123.517 122.820 -0.036 0.000 2.313 1002 A HA 0.063 4.380 4.320 -0.004 0.000 0.261 1002 A C 0.404 177.868 177.584 -0.199 0.000 1.090 1002 A CA -0.454 51.515 52.037 -0.113 0.000 0.807 1002 A CB 0.026 18.954 19.000 -0.119 0.000 1.055 1002 A HN 0.797 nan 8.150 nan 0.000 0.492 1003 Q N -0.295 119.347 119.800 -0.264 0.000 2.618 1003 Q HA -0.015 4.323 4.340 -0.004 0.000 0.344 1003 Q C -0.903 174.718 176.000 -0.632 0.000 1.073 1003 Q CA 0.300 55.870 55.803 -0.388 0.000 1.105 1003 Q CB -0.134 28.359 28.738 -0.408 0.000 1.028 1003 Q HN 0.687 nan 8.270 nan 0.000 0.397 1004 C N 5.484 124.495 119.300 -0.482 0.000 2.369 1004 C HA 0.280 4.737 4.460 -0.004 0.000 0.358 1004 C C 0.850 175.563 174.990 -0.462 0.000 1.274 1004 C CA -0.665 58.078 59.018 -0.458 0.000 1.935 1004 C CB -0.332 27.262 27.740 -0.243 0.000 2.431 1004 C HN 0.973 nan 8.230 nan 0.000 0.545 1005 F N 0.665 120.556 119.950 -0.099 0.000 2.437 1005 F HA 0.194 4.718 4.527 -0.004 0.000 0.288 1005 F C 1.133 176.902 175.800 -0.051 0.000 1.085 1005 F CA 0.568 58.525 58.000 -0.072 0.000 1.430 1005 F CB 0.232 39.183 39.000 -0.082 0.000 1.120 1005 F HN 0.491 nan 8.300 nan 0.000 0.556 1006 D N -1.197 119.278 120.400 0.125 0.000 2.671 1006 D HA 0.443 5.080 4.640 -0.004 0.000 0.273 1006 D C -1.633 174.694 176.300 0.046 0.000 1.264 1006 D CA -0.357 53.692 54.000 0.081 0.000 0.788 1006 D CB 2.201 43.050 40.800 0.083 0.000 1.324 1006 D HN -0.130 nan 8.370 nan 0.000 0.424 1007 V N -1.724 118.226 119.914 0.060 0.000 3.114 1007 V HA 1.072 5.189 4.120 -0.004 0.000 0.308 1007 V C -1.161 174.977 176.094 0.074 0.000 1.168 1007 V CA -0.646 61.695 62.300 0.069 0.000 1.015 1007 V CB 1.279 33.165 31.823 0.105 0.000 1.050 1007 V HN 0.943 nan 8.190 nan 0.000 0.433 1008 A N 3.257 126.128 122.820 0.086 0.000 2.520 1008 A HA 0.812 5.129 4.320 -0.004 0.000 0.298 1008 A C -1.401 176.253 177.584 0.117 0.000 1.051 1008 A CA -0.642 51.451 52.037 0.093 0.000 0.690 1008 A CB 1.784 20.839 19.000 0.090 0.000 1.281 1008 A HN 0.906 nan 8.150 nan 0.000 0.402 1009 L N 2.096 123.388 121.223 0.115 0.000 2.334 1009 L HA 0.510 4.847 4.340 -0.004 0.000 0.277 1009 L C 0.067 177.029 176.870 0.153 0.000 1.075 1009 L CA 0.226 55.154 54.840 0.147 0.000 0.804 1009 L CB 1.146 43.278 42.059 0.121 0.000 1.174 1009 L HN 0.827 nan 8.230 nan 0.000 0.438 1010 M N 1.998 121.710 119.600 0.187 0.000 2.436 1010 M HA 0.239 4.716 4.480 -0.004 0.000 0.331 1010 M C -0.857 175.531 176.300 0.148 0.000 1.135 1010 M CA -0.829 54.564 55.300 0.154 0.000 0.987 1010 M CB 2.198 34.894 32.600 0.159 0.000 1.687 1010 M HN 0.506 nan 8.290 nan 0.000 0.445 1011 D N 1.668 122.133 120.400 0.109 0.000 2.339 1011 D HA 0.348 4.985 4.640 -0.004 0.000 0.241 1011 D C -0.617 175.721 176.300 0.063 0.000 1.183 1011 D CA -0.286 53.767 54.000 0.090 0.000 0.859 1011 D CB 0.411 41.254 40.800 0.072 0.000 1.067 1011 D HN 0.601 nan 8.370 nan 0.000 0.484 1012 D N 0.985 121.410 120.400 0.042 0.000 4.436 1012 D HA -0.019 4.618 4.640 -0.004 0.000 0.097 1012 D C 0.923 177.181 176.300 -0.070 0.000 0.397 1012 D CA -0.127 53.871 54.000 -0.003 0.000 0.574 1012 D CB -1.496 39.310 40.800 0.011 0.000 1.641 1012 D HN 0.897 nan 8.370 nan 0.000 0.022 1013 G N -0.402 108.330 108.800 -0.113 0.000 2.198 1013 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.257 1013 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.257 1013 G C 0.055 174.663 174.900 -0.486 0.000 1.042 1013 G CA 0.416 45.220 45.100 -0.493 0.000 0.791 1013 G HN 0.743 nan 8.290 nan 0.000 0.502 1014 S N -1.810 113.919 115.700 0.048 0.000 2.600 1014 S HA 0.831 5.299 4.470 -0.004 0.000 0.300 1014 S C -0.419 174.459 174.600 0.464 0.000 1.087 1014 S CA -0.125 58.245 58.200 0.283 0.000 0.965 1014 S CB 2.897 66.255 63.200 0.264 0.000 1.089 1014 S HN 1.347 nan 8.310 nan 0.000 0.496 1015 V N 2.115 122.297 119.914 0.448 0.000 2.841 1015 V HA 0.705 4.823 4.120 -0.004 0.000 0.310 1015 V C -1.462 174.796 176.094 0.272 0.000 1.090 1015 V CA -0.482 62.020 62.300 0.338 0.000 0.930 1015 V CB 1.916 33.930 31.823 0.318 0.000 1.014 1015 V HN 0.666 nan 8.190 nan 0.000 0.425 1016 V N 6.924 126.946 119.914 0.180 0.000 2.435 1016 V HA 0.582 4.699 4.120 -0.004 0.000 0.290 1016 V C -0.368 175.751 176.094 0.042 0.000 1.030 1016 V CA -0.620 61.743 62.300 0.106 0.000 0.881 1016 V CB 1.440 33.315 31.823 0.086 0.000 0.983 1016 V HN 0.774 nan 8.190 nan 0.000 0.445 1017 L N 4.426 125.623 121.223 -0.044 0.000 2.341 1017 L HA 0.906 5.244 4.340 -0.004 0.000 0.278 1017 L C 0.042 176.790 176.870 -0.203 0.000 1.005 1017 L CA -0.224 54.519 54.840 -0.162 0.000 0.818 1017 L CB 1.501 43.308 42.059 -0.420 0.000 1.259 1017 L HN 0.768 nan 8.230 nan 0.000 0.418 1018 A N 3.442 126.164 122.820 -0.164 0.000 2.288 1018 A HA 0.838 5.156 4.320 -0.004 0.000 0.320 1018 A C -0.503 177.044 177.584 -0.061 0.000 1.217 1018 A CA -0.008 51.931 52.037 -0.164 0.000 0.840 1018 A CB 0.875 19.805 19.000 -0.116 0.000 1.179 1018 A HN 0.850 nan 8.150 nan 0.000 0.504 1019 S N 1.430 117.083 115.700 -0.080 0.000 2.667 1019 S HA 0.466 4.933 4.470 -0.004 0.000 0.292 1019 S C 0.586 175.183 174.600 -0.004 0.000 1.126 1019 S CA -0.608 57.503 58.200 -0.148 0.000 0.881 1019 S CB 1.543 64.627 63.200 -0.193 0.000 1.132 1019 S HN 0.679 nan 8.310 nan 0.000 0.492 1020 K N 0.241 120.506 120.400 -0.225 0.000 2.442 1020 K HA -0.126 4.191 4.320 -0.004 0.000 0.198 1020 K C 0.457 176.803 176.600 -0.424 0.000 1.044 1020 K CA 1.624 57.868 56.287 -0.071 0.000 0.948 1020 K CB -0.434 31.937 32.500 -0.215 0.000 0.762 1020 K HN 0.763 nan 8.250 nan 0.000 0.472 1021 D N -0.801 119.413 120.400 -0.310 0.000 2.400 1021 D HA -0.131 4.506 4.640 -0.004 0.000 0.243 1021 D C -0.594 175.595 176.300 -0.185 0.000 1.184 1021 D CA -0.247 53.570 54.000 -0.305 0.000 0.853 1021 D CB -0.635 40.152 40.800 -0.022 0.000 0.944 1021 D HN 0.246 nan 8.370 nan 0.000 0.501 1022 Y N -1.436 118.917 120.300 0.089 0.000 4.177 1022 Y HA -0.317 4.231 4.550 -0.004 0.000 0.227 1022 Y C 0.281 176.141 175.900 -0.066 0.000 1.154 1022 Y CA 0.498 58.647 58.100 0.082 0.000 1.887 1022 Y CB -2.606 35.986 38.460 0.220 0.000 1.594 1022 Y HN 0.208 nan 8.280 nan 0.000 0.668 1023 R N -0.551 119.837 120.500 -0.188 0.000 2.836 1023 R HA 0.856 5.193 4.340 -0.004 0.000 0.269 1023 R C -1.352 174.495 176.300 -0.754 0.000 1.010 1023 R CA -1.330 54.470 56.100 -0.500 0.000 0.930 1023 R CB 1.702 31.656 30.300 -0.575 0.000 1.218 1023 R HN -0.039 nan 8.270 nan 0.000 0.473 1024 L N 1.427 121.958 121.223 -1.153 0.000 2.386 1024 L HA 0.500 4.838 4.340 -0.004 0.000 0.271 1024 L C -1.394 174.823 176.870 -1.089 0.000 0.993 1024 L CA -0.387 53.834 54.840 -1.032 0.000 0.819 1024 L CB 1.503 42.816 42.059 -1.244 0.000 1.294 1024 L HN 0.484 nan 8.230 nan 0.000 0.414 1025 Y N 3.085 123.051 120.300 -0.557 0.000 2.393 1025 Y HA 0.638 5.185 4.550 -0.004 0.000 0.341 1025 Y C -0.172 175.548 175.900 -0.299 0.000 0.988 1025 Y CA -0.748 57.025 58.100 -0.545 0.000 1.078 1025 Y CB 1.741 39.800 38.460 -0.669 0.000 1.203 1025 Y HN 0.295 nan 8.280 nan 0.000 0.453 1026 I N 3.824 124.291 120.570 -0.171 0.000 2.339 1026 I HA 0.280 4.447 4.170 -0.004 0.000 0.290 1026 I C -1.218 174.794 176.117 -0.174 0.000 0.994 1026 I CA -0.753 60.480 61.300 -0.113 0.000 1.191 1026 I CB 0.804 38.681 38.000 -0.204 0.000 1.343 1026 I HN 0.523 nan 8.210 nan 0.000 0.458 1027 Y N 4.560 124.947 120.300 0.146 0.000 2.352 1027 Y HA 0.478 5.026 4.550 -0.004 0.000 0.339 1027 Y C 0.254 176.380 175.900 0.376 0.000 0.992 1027 Y CA -0.761 57.516 58.100 0.294 0.000 1.100 1027 Y CB 1.663 40.341 38.460 0.363 0.000 1.192 1027 Y HN 0.448 nan 8.280 nan 0.000 0.458 1028 R N 2.668 123.486 120.500 0.530 0.000 2.216 1028 R HA 0.142 4.480 4.340 -0.004 0.000 0.332 1028 R C -0.519 175.935 176.300 0.256 0.000 1.056 1028 R CA -0.235 56.040 56.100 0.291 0.000 0.901 1028 R CB -0.124 30.272 30.300 0.160 0.000 1.039 1028 R HN 0.733 nan 8.270 nan 0.000 0.456 1029 Y N 2.780 123.191 120.300 0.184 0.000 2.507 1029 Y HA 0.387 4.935 4.550 -0.004 0.000 0.254 1029 Y C -0.503 175.436 175.900 0.065 0.000 1.171 1029 Y CA -0.772 57.400 58.100 0.119 0.000 1.238 1029 Y CB 0.240 38.755 38.460 0.092 0.000 1.148 1029 Y HN 0.082 nan 8.280 nan 0.000 0.525 1030 V N -2.587 117.171 119.914 -0.261 0.000 3.000 1030 V HA 0.401 4.519 4.120 -0.004 0.000 0.300 1030 V C -0.884 175.129 176.094 -0.134 0.000 1.251 1030 V CA -1.390 60.811 62.300 -0.165 0.000 0.972 1030 V CB 1.833 33.517 31.823 -0.232 0.000 1.065 1030 V HN -0.018 nan 8.190 nan 0.000 0.431 1031 Q N 2.589 122.350 119.800 -0.066 0.000 2.300 1031 Q HA 0.232 4.570 4.340 -0.004 0.000 0.280 1031 Q C 0.673 176.631 176.000 -0.069 0.000 1.033 1031 Q CA -0.137 55.633 55.803 -0.054 0.000 0.903 1031 Q CB 1.356 30.076 28.738 -0.030 0.000 1.195 1031 Q HN 0.871 nan 8.270 nan 0.000 0.386 1032 L N 1.521 122.703 121.223 -0.070 0.000 2.610 1032 L HA 0.066 4.404 4.340 -0.004 0.000 0.232 1032 L C -0.101 176.743 176.870 -0.043 0.000 1.149 1032 L CA 1.072 55.872 54.840 -0.066 0.000 0.872 1032 L CB -0.978 41.038 42.059 -0.071 0.000 0.992 1032 L HN 0.793 nan 8.230 nan 0.000 0.447 1033 A N 0.070 122.869 122.820 -0.035 0.000 2.435 1033 A HA -0.129 4.188 4.320 -0.004 0.000 0.686 1033 A C -2.198 175.373 177.584 -0.021 0.000 0.139 1033 A CA -0.423 51.600 52.037 -0.024 0.000 0.030 1033 A CB -2.015 16.973 19.000 -0.020 0.000 3.973 1033 A HN 0.366 nan 8.150 nan 0.000 0.548 1034 P HA 0.362 nan 4.420 nan 0.000 0.269 1034 P C 0.328 177.621 177.300 -0.012 0.000 1.209 1034 P CA 0.241 63.332 63.100 -0.014 0.000 0.776 1034 P CB 0.490 32.184 31.700 -0.011 0.000 0.876 1035 V N -0.057 119.851 119.914 -0.011 0.000 2.599 1035 V HA 0.409 4.526 4.120 -0.004 0.000 0.300 1035 V C 1.353 177.443 176.094 -0.006 0.000 1.034 1035 V CA 0.546 62.841 62.300 -0.008 0.000 1.115 1035 V CB -0.406 31.413 31.823 -0.007 0.000 0.934 1035 V HN 0.986 nan 8.190 nan 0.000 0.485 1036 G N 2.598 111.395 108.800 -0.005 0.000 2.195 1036 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.246 1036 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.246 1036 G C -0.159 174.739 174.900 -0.003 0.000 0.984 1036 G CA 0.468 45.566 45.100 -0.003 0.000 0.633 1036 G HN 1.123 nan 8.290 nan 0.000 0.525 1037 M N 0.000 119.597 119.600 -0.005 0.000 2.572 1037 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 1037 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1037 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 1037 M HN 0.000 nan 8.290 nan 0.000 0.411