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 1nye_1_E DATA FIRST_RESID 813 DATA SEQUENCE ENLYFQGHMT IHKKGQAHWE GDIKRGKGTV STESGVLNQQ PYGFNTRFEG DATA SEQUENCE EKGTNPEELI GAAHAACFSM ALSLMLGEAG FTPTSIDTTA DVSLDKVDAG DATA SEQUENCE FAITKIALKS EVAVPGIDAS TFDGIIQKAK AGCPVSQVLK AEITLDYQLK DATA SEQUENCE S 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 813 E HA 0.000 nan 4.350 nan 0.000 0.291 813 E C 0.000 176.550 176.600 -0.084 0.000 1.382 813 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 813 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 814 N N 2.537 121.202 118.700 -0.058 0.000 2.513 814 N HA 0.343 5.082 4.740 -0.000 0.000 0.274 814 N C 0.456 175.920 175.510 -0.077 0.000 1.189 814 N CA 0.225 53.239 53.050 -0.061 0.000 0.975 814 N CB 1.296 39.751 38.487 -0.054 0.000 1.157 814 N HN 0.269 nan 8.380 nan 0.000 0.465 815 L N -0.226 120.893 121.223 -0.174 0.000 3.783 815 L HA -0.242 4.098 4.340 -0.000 0.000 0.409 815 L C -0.714 175.969 176.870 -0.312 0.000 1.223 815 L CA 0.287 54.914 54.840 -0.356 0.000 0.888 815 L CB -1.786 40.175 42.059 -0.162 0.000 2.018 815 L HN 0.663 nan 8.230 nan 0.000 0.780 816 Y N -0.339 119.740 120.300 -0.367 0.000 2.907 816 Y HA 0.307 4.856 4.550 -0.001 0.000 0.332 816 Y C 1.278 177.103 175.900 -0.124 0.000 1.211 816 Y CA -0.801 57.198 58.100 -0.169 0.000 1.387 816 Y CB 0.131 38.560 38.460 -0.052 0.000 1.396 816 Y HN 0.121 nan 8.280 nan 0.000 0.519 817 F N 0.828 120.733 119.950 -0.074 0.000 2.216 817 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 817 F C 1.997 177.705 175.800 -0.153 0.000 1.085 817 F CA 1.140 59.082 58.000 -0.097 0.000 1.326 817 F CB -0.422 38.530 39.000 -0.081 0.000 1.027 817 F HN 0.456 nan 8.300 nan 0.000 0.497 818 Q N 0.329 119.973 119.800 -0.259 0.000 2.029 818 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 818 Q C 2.437 178.284 176.000 -0.255 0.000 0.999 818 Q CA 1.744 57.324 55.803 -0.371 0.000 0.857 818 Q CB -1.330 26.969 28.738 -0.733 0.000 0.926 818 Q HN 0.405 nan 8.270 nan 0.000 0.415 819 G N -1.422 107.161 108.800 -0.362 0.000 2.894 819 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 819 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 819 G C 0.156 175.007 174.900 -0.082 0.000 1.173 819 G CA 0.737 45.825 45.100 -0.021 0.000 0.854 819 G HN 0.408 nan 8.290 nan 0.000 0.510 820 H N -2.214 116.843 119.070 -0.022 0.000 3.622 820 H HA 0.304 4.860 4.556 -0.000 0.000 0.259 820 H C 0.908 176.244 175.328 0.013 0.000 1.145 820 H CA -0.608 55.451 56.048 0.019 0.000 1.178 820 H CB 0.357 30.152 29.762 0.054 0.000 1.542 820 H HN 0.246 nan 8.280 nan 0.000 0.586 821 M N 1.917 121.572 119.600 0.092 0.000 2.246 821 M HA 0.022 4.502 4.480 -0.000 0.000 0.350 821 M C -0.099 176.207 176.300 0.010 0.000 1.406 821 M CA 0.476 55.806 55.300 0.049 0.000 1.089 821 M CB 0.483 33.091 32.600 0.014 0.000 1.782 821 M HN 0.104 nan 8.290 nan 0.000 0.457 822 T N 6.806 121.366 114.554 0.010 0.000 2.832 822 T HA 0.412 4.761 4.350 -0.000 0.000 0.313 822 T C -0.041 174.568 174.700 -0.151 0.000 1.035 822 T CA -0.679 61.374 62.100 -0.078 0.000 0.950 822 T CB -0.301 68.513 68.868 -0.090 0.000 0.984 822 T HN 0.553 nan 8.240 nan 0.000 0.486 823 I N 6.243 126.731 120.570 -0.137 0.000 2.668 823 I HA 0.119 4.288 4.170 -0.000 0.000 0.285 823 I C 0.805 176.784 176.117 -0.231 0.000 1.168 823 I CA 0.082 61.319 61.300 -0.105 0.000 1.424 823 I CB 0.256 38.221 38.000 -0.058 0.000 1.377 823 I HN 0.520 nan 8.210 nan 0.000 0.560 824 H N 5.903 124.972 119.070 -0.001 0.000 2.466 824 H HA 0.485 5.040 4.556 -0.000 0.000 0.338 824 H C -0.714 174.613 175.328 -0.001 0.000 1.091 824 H CA -0.885 55.162 56.048 -0.001 0.000 1.207 824 H CB 1.883 31.644 29.762 -0.002 0.000 1.466 824 H HN 0.339 nan 8.280 nan 0.000 0.493 825 K N 2.409 122.870 120.400 0.102 0.000 2.427 825 K HA 0.392 4.711 4.320 -0.000 0.000 0.252 825 K C -0.688 175.948 176.600 0.060 0.000 0.931 825 K CA -0.643 55.681 56.287 0.061 0.000 0.793 825 K CB 2.118 34.634 32.500 0.028 0.000 1.211 825 K HN 0.466 nan 8.250 nan 0.000 0.426 826 K N 0.600 121.027 120.400 0.044 0.000 2.328 826 K HA 0.806 5.126 4.320 -0.000 0.000 0.246 826 K C -0.420 176.193 176.600 0.021 0.000 0.955 826 K CA -1.291 55.016 56.287 0.034 0.000 0.817 826 K CB 2.248 34.767 32.500 0.031 0.000 1.208 826 K HN 0.673 nan 8.250 nan 0.000 0.432 827 G N 0.454 109.264 108.800 0.017 0.000 2.672 827 G HA2 0.466 4.426 3.960 -0.000 0.000 0.292 827 G HA3 0.466 4.426 3.960 -0.000 0.000 0.292 827 G C -1.703 173.207 174.900 0.017 0.000 1.375 827 G CA -0.256 44.849 45.100 0.010 0.000 0.890 827 G HN 0.376 nan 8.290 nan 0.000 0.476 828 Q N -1.010 118.803 119.800 0.022 0.000 2.462 828 Q HA 0.659 4.998 4.340 -0.000 0.000 0.285 828 Q C -1.575 174.466 176.000 0.067 0.000 1.035 828 Q CA -0.859 54.971 55.803 0.046 0.000 0.799 828 Q CB 2.690 31.459 28.738 0.052 0.000 1.452 828 Q HN 1.063 nan 8.270 nan 0.000 0.404 829 A N 1.436 124.324 122.820 0.113 0.000 2.572 829 A HA 0.684 5.003 4.320 -0.000 0.000 0.295 829 A C -2.112 175.641 177.584 0.281 0.000 1.072 829 A CA -0.447 51.707 52.037 0.195 0.000 0.691 829 A CB 1.677 20.779 19.000 0.170 0.000 1.291 829 A HN 0.805 nan 8.150 nan 0.000 0.404 830 H N 0.197 119.417 119.070 0.251 0.000 2.768 830 H HA 0.703 5.258 4.556 -0.001 0.000 0.371 830 H C -1.712 173.787 175.328 0.285 0.000 1.151 830 H CA -0.476 55.696 56.048 0.206 0.000 1.165 830 H CB 1.356 31.182 29.762 0.106 0.000 1.722 830 H HN 0.767 nan 8.280 nan 0.000 0.543 831 W N 4.419 125.393 121.300 -0.545 0.000 3.217 831 W HA 0.381 5.041 4.660 -0.001 0.000 0.323 831 W C -1.726 174.539 176.519 -0.425 0.000 1.216 831 W CA -0.506 56.639 57.345 -0.334 0.000 1.194 831 W CB 2.373 31.737 29.460 -0.160 0.000 1.397 831 W HN 0.793 nan 8.180 nan 0.000 0.537 832 E N 2.241 122.103 120.200 -0.564 0.000 2.308 832 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 832 E C 0.122 176.610 176.600 -0.186 0.000 0.890 832 E CA -0.484 55.775 56.400 -0.235 0.000 0.754 832 E CB 2.238 31.852 29.700 -0.144 0.000 1.207 832 E HN 0.723 nan 8.360 nan 0.000 0.426 833 G N 2.812 111.624 108.800 0.020 0.000 2.804 833 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.230 833 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.230 833 G C -0.153 174.865 174.900 0.196 0.000 1.386 833 G CA -0.209 44.928 45.100 0.061 0.000 0.875 833 G HN 0.739 nan 8.290 nan 0.000 0.557 834 D N -0.923 119.552 120.400 0.126 0.000 2.560 834 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 834 D C 1.908 178.364 176.300 0.261 0.000 1.222 834 D CA 0.842 54.923 54.000 0.135 0.000 0.880 834 D CB 0.235 41.069 40.800 0.057 0.000 1.234 834 D HN 0.341 nan 8.370 nan 0.000 0.515 835 I N 2.472 123.135 120.570 0.155 0.000 2.110 835 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 835 I C 2.389 178.601 176.117 0.159 0.000 1.068 835 I CA 1.258 62.643 61.300 0.141 0.000 1.333 835 I CB -0.637 37.350 38.000 -0.022 0.000 1.054 835 I HN 0.384 nan 8.210 nan 0.000 0.402 836 K N 0.638 121.001 120.400 -0.062 0.000 2.418 836 K HA -0.030 4.289 4.320 -0.000 0.000 0.195 836 K C 2.040 178.637 176.600 -0.005 0.000 1.035 836 K CA 0.783 56.981 56.287 -0.149 0.000 1.003 836 K CB 0.302 32.583 32.500 -0.365 0.000 0.793 836 K HN 0.100 nan 8.250 nan 0.000 0.494 837 R N -0.229 120.287 120.500 0.027 0.000 2.250 837 R HA 0.185 4.525 4.340 -0.000 0.000 0.194 837 R C 0.792 177.087 176.300 -0.008 0.000 0.927 837 R CA 0.579 56.685 56.100 0.010 0.000 1.052 837 R CB -0.016 30.284 30.300 -0.000 0.000 1.055 837 R HN 0.138 nan 8.270 nan 0.000 0.537 838 G N 0.274 109.092 108.800 0.031 0.000 2.588 838 G HA2 0.290 4.250 3.960 -0.000 0.000 0.281 838 G HA3 0.290 4.250 3.960 -0.000 0.000 0.281 838 G C -0.789 173.843 174.900 -0.448 0.000 1.236 838 G CA -0.463 44.548 45.100 -0.149 0.000 0.969 838 G HN 0.016 nan 8.290 nan 0.000 0.504 839 K N -1.038 118.881 120.400 -0.800 0.000 2.306 839 K HA 0.753 5.073 4.320 -0.000 0.000 0.236 839 K C -0.118 175.521 176.600 -1.602 0.000 1.013 839 K CA -0.574 55.166 56.287 -0.910 0.000 0.857 839 K CB 1.945 34.169 32.500 -0.459 0.000 1.214 839 K HN 0.768 nan 8.250 nan 0.000 0.449 840 G N -0.280 107.831 108.800 -1.148 0.000 2.718 840 G HA2 0.563 4.522 3.960 -0.000 0.000 0.295 840 G HA3 0.563 4.522 3.960 -0.000 0.000 0.295 840 G C -1.296 173.471 174.900 -0.222 0.000 1.421 840 G CA -0.533 44.074 45.100 -0.821 0.000 0.902 840 G HN 0.556 nan 8.290 nan 0.000 0.501 841 T N -2.045 112.664 114.554 0.259 0.000 2.916 841 T HA 0.752 5.101 4.350 -0.000 0.000 0.305 841 T C -0.425 174.558 174.700 0.473 0.000 1.119 841 T CA -0.512 61.810 62.100 0.370 0.000 1.008 841 T CB 1.427 70.395 68.868 0.166 0.000 1.129 841 T HN 1.666 nan 8.240 nan 0.000 0.480 842 V N -0.310 119.773 119.914 0.281 0.000 2.628 842 V HA 0.965 5.085 4.120 -0.000 0.000 0.306 842 V C -0.426 175.702 176.094 0.056 0.000 1.045 842 V CA -0.694 61.653 62.300 0.078 0.000 0.905 842 V CB 1.509 33.249 31.823 -0.138 0.000 0.997 842 V HN 1.140 nan 8.190 nan 0.000 0.436 843 S N 1.601 117.323 115.700 0.036 0.000 2.595 843 S HA 0.761 5.231 4.470 -0.000 0.000 0.281 843 S C -0.404 174.204 174.600 0.012 0.000 1.117 843 S CA -0.634 57.583 58.200 0.027 0.000 0.873 843 S CB 2.143 65.365 63.200 0.037 0.000 1.108 843 S HN 0.968 nan 8.310 nan 0.000 0.477 844 T N 1.194 115.754 114.554 0.010 0.000 2.885 844 T HA 0.281 4.630 4.350 -0.000 0.000 0.285 844 T C 1.376 176.082 174.700 0.011 0.000 1.019 844 T CA -0.644 61.460 62.100 0.007 0.000 1.010 844 T CB 1.419 70.289 68.868 0.004 0.000 1.022 844 T HN 0.837 nan 8.240 nan 0.000 0.466 845 E N 1.585 121.792 120.200 0.012 0.000 2.110 845 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 845 E C 1.850 178.457 176.600 0.010 0.000 0.988 845 E CA 1.752 58.159 56.400 0.013 0.000 0.804 845 E CB -0.141 29.568 29.700 0.016 0.000 0.745 845 E HN 0.534 nan 8.360 nan 0.000 0.458 846 S N -0.383 115.324 115.700 0.010 0.000 2.481 846 S HA 0.112 4.581 4.470 -0.000 0.000 0.231 846 S C 1.807 176.411 174.600 0.008 0.000 0.996 846 S CA 0.758 58.964 58.200 0.009 0.000 0.942 846 S CB -0.165 63.041 63.200 0.009 0.000 0.768 846 S HN 0.730 nan 8.310 nan 0.000 0.520 847 G N 0.095 108.899 108.800 0.008 0.000 2.217 847 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.246 847 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.246 847 G C 0.823 175.727 174.900 0.007 0.000 0.990 847 G CA 0.204 45.308 45.100 0.007 0.000 0.627 847 G HN 0.684 nan 8.290 nan 0.000 0.522 848 V N 0.460 120.378 119.914 0.007 0.000 2.527 848 V HA -0.068 4.052 4.120 -0.000 0.000 0.255 848 V C 1.476 177.574 176.094 0.007 0.000 1.081 848 V CA 2.153 64.457 62.300 0.007 0.000 1.092 848 V CB -0.250 31.578 31.823 0.007 0.000 0.673 848 V HN 0.481 nan 8.190 nan 0.000 0.470 849 L N 0.528 121.755 121.223 0.007 0.000 2.417 849 L HA 0.362 4.702 4.340 -0.000 0.000 0.259 849 L C 1.029 177.907 176.870 0.013 0.000 1.023 849 L CA -0.214 54.632 54.840 0.009 0.000 0.901 849 L CB 0.959 43.021 42.059 0.004 0.000 1.227 849 L HN 0.045 nan 8.230 nan 0.000 0.454 850 N N 1.851 120.559 118.700 0.013 0.000 2.048 850 N HA -0.095 4.644 4.740 -0.000 0.000 0.193 850 N C 0.337 175.858 175.510 0.018 0.000 1.061 850 N CA 1.581 54.637 53.050 0.011 0.000 0.849 850 N CB 0.379 38.870 38.487 0.006 0.000 1.044 850 N HN 0.617 nan 8.380 nan 0.000 0.429 851 Q N 0.709 120.521 119.800 0.022 0.000 2.903 851 Q HA 0.168 4.508 4.340 -0.000 0.000 0.342 851 Q C -1.125 174.908 176.000 0.054 0.000 0.808 851 Q CA -0.341 55.484 55.803 0.036 0.000 1.004 851 Q CB 1.212 29.957 28.738 0.010 0.000 1.470 851 Q HN 0.294 nan 8.270 nan 0.000 0.387 852 Q N 2.609 122.447 119.800 0.064 0.000 2.263 852 Q HA 0.084 4.424 4.340 -0.000 0.000 0.289 852 Q C -2.163 173.924 176.000 0.144 0.000 1.061 852 Q CA -0.800 55.050 55.803 0.079 0.000 0.927 852 Q CB 0.243 29.019 28.738 0.063 0.000 1.154 852 Q HN 0.285 nan 8.270 nan 0.000 0.378 853 P HA 0.162 nan 4.420 nan 0.000 0.278 853 P C -1.179 176.243 177.300 0.203 0.000 1.238 853 P CA -0.170 62.996 63.100 0.111 0.000 0.794 853 P CB 0.505 32.216 31.700 0.018 0.000 0.955 854 Y N -0.414 119.911 120.300 0.043 0.000 2.521 854 Y HA 0.750 5.300 4.550 -0.001 0.000 0.332 854 Y C -0.650 175.357 175.900 0.177 0.000 1.121 854 Y CA -0.865 57.285 58.100 0.083 0.000 1.037 854 Y CB 0.878 39.391 38.460 0.089 0.000 1.330 854 Y HN 0.688 nan 8.280 nan 0.000 0.452 855 G N 1.442 110.252 108.800 0.017 0.000 3.003 855 G HA2 0.260 4.220 3.960 -0.000 0.000 0.243 855 G HA3 0.260 4.220 3.960 -0.000 0.000 0.243 855 G C -1.163 173.869 174.900 0.220 0.000 1.176 855 G CA -0.473 44.718 45.100 0.153 0.000 0.812 855 G HN 0.722 nan 8.290 nan 0.000 0.584 856 F N 1.352 121.386 119.950 0.140 0.000 2.473 856 F HA 0.096 4.622 4.527 -0.000 0.000 0.294 856 F C 2.428 178.245 175.800 0.028 0.000 1.103 856 F CA 1.545 59.566 58.000 0.034 0.000 1.442 856 F CB 0.044 39.096 39.000 0.085 0.000 1.097 856 F HN 0.512 nan 8.300 nan 0.000 0.547 857 N N -1.119 117.720 118.700 0.232 0.000 2.396 857 N HA -0.147 4.593 4.740 -0.000 0.000 0.180 857 N C 1.175 176.700 175.510 0.025 0.000 1.028 857 N CA 1.338 54.474 53.050 0.143 0.000 0.893 857 N CB -0.576 37.989 38.487 0.131 0.000 0.967 857 N HN 0.314 nan 8.380 nan 0.000 0.440 858 T N -3.547 111.007 114.554 0.001 0.000 3.092 858 T HA 0.342 4.692 4.350 -0.000 0.000 0.258 858 T C 1.354 175.998 174.700 -0.093 0.000 1.031 858 T CA -0.482 61.608 62.100 -0.016 0.000 0.925 858 T CB 0.492 69.384 68.868 0.041 0.000 1.036 858 T HN 0.054 nan 8.240 nan 0.000 0.544 859 R N -0.151 120.206 120.500 -0.239 0.000 1.966 859 R HA 0.485 4.825 4.340 -0.000 0.000 0.191 859 R C 1.052 177.035 176.300 -0.529 0.000 1.542 859 R CA 0.370 56.197 56.100 -0.455 0.000 1.210 859 R CB -0.429 29.448 30.300 -0.705 0.000 1.039 859 R HN 0.265 nan 8.270 nan 0.000 0.476 860 F N 0.898 120.459 119.950 -0.649 0.000 2.664 860 F HA 0.309 4.836 4.527 -0.001 0.000 0.296 860 F C 0.426 176.029 175.800 -0.328 0.000 1.125 860 F CA 0.141 57.786 58.000 -0.591 0.000 1.444 860 F CB -0.148 38.352 39.000 -0.833 0.000 1.114 860 F HN 0.042 nan 8.300 nan 0.000 0.576 861 E N -0.994 119.146 120.200 -0.099 0.000 2.267 861 E HA 0.489 4.839 4.350 -0.000 0.000 0.258 861 E C 0.976 177.574 176.600 -0.003 0.000 1.074 861 E CA -0.163 56.243 56.400 0.009 0.000 0.915 861 E CB 0.557 30.300 29.700 0.072 0.000 1.186 861 E HN 0.005 nan 8.360 nan 0.000 0.439 862 G N 0.835 109.647 108.800 0.020 0.000 3.709 862 G HA2 0.083 4.043 3.960 -0.000 0.000 0.272 862 G HA3 0.083 4.043 3.960 -0.000 0.000 0.272 862 G C -0.549 174.360 174.900 0.016 0.000 1.259 862 G CA -0.139 44.969 45.100 0.014 0.000 1.512 862 G HN 0.258 nan 8.290 nan 0.000 0.625 863 E N 0.931 121.140 120.200 0.015 0.000 2.081 863 E HA 0.151 4.501 4.350 -0.000 0.000 0.276 863 E C -0.001 176.607 176.600 0.014 0.000 0.950 863 E CA -0.577 55.834 56.400 0.020 0.000 0.776 863 E CB 1.573 31.292 29.700 0.031 0.000 1.094 863 E HN 0.147 nan 8.360 nan 0.000 0.402 864 K N 2.443 122.851 120.400 0.014 0.000 2.440 864 K HA 0.064 4.384 4.320 -0.000 0.000 0.275 864 K C -0.081 176.530 176.600 0.018 0.000 1.082 864 K CA 0.481 56.776 56.287 0.013 0.000 1.135 864 K CB 0.026 32.534 32.500 0.013 0.000 0.864 864 K HN 0.724 nan 8.250 nan 0.000 0.479 865 G N 2.119 110.931 108.800 0.020 0.000 2.340 865 G HA2 0.150 4.109 3.960 -0.000 0.000 0.299 865 G HA3 0.150 4.109 3.960 -0.000 0.000 0.299 865 G C -1.223 173.700 174.900 0.039 0.000 1.291 865 G CA -0.852 44.269 45.100 0.034 0.000 0.841 865 G HN 0.442 nan 8.290 nan 0.000 0.500 866 T N 1.340 115.935 114.554 0.068 0.000 2.918 866 T HA 0.664 5.013 4.350 -0.000 0.000 0.283 866 T C 0.008 174.759 174.700 0.084 0.000 1.001 866 T CA -0.529 61.608 62.100 0.061 0.000 1.041 866 T CB 1.078 69.984 68.868 0.062 0.000 1.028 866 T HN 0.941 nan 8.240 nan 0.000 0.511 867 N N 0.402 119.106 118.700 0.007 0.000 2.961 867 N HA 0.217 4.957 4.740 -0.000 0.000 0.245 867 N C -3.105 172.344 175.510 -0.102 0.000 1.404 867 N CA -1.577 51.459 53.050 -0.023 0.000 0.880 867 N CB 1.426 39.882 38.487 -0.051 0.000 1.461 867 N HN 0.102 nan 8.380 nan 0.000 0.510 868 P HA -0.068 nan 4.420 nan 0.000 0.215 868 P C 0.835 178.084 177.300 -0.084 0.000 1.153 868 P CA 1.569 64.590 63.100 -0.133 0.000 0.853 868 P CB 0.328 31.950 31.700 -0.129 0.000 0.788 869 E N -0.083 120.073 120.200 -0.074 0.000 2.038 869 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 869 E C 2.015 178.598 176.600 -0.027 0.000 1.000 869 E CA 1.476 57.849 56.400 -0.045 0.000 0.803 869 E CB -0.952 28.722 29.700 -0.044 0.000 0.750 869 E HN 0.503 nan 8.360 nan 0.000 0.448 870 E N 0.400 120.582 120.200 -0.030 0.000 2.204 870 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 870 E C 1.701 178.294 176.600 -0.012 0.000 0.990 870 E CA 0.719 57.110 56.400 -0.015 0.000 0.821 870 E CB -0.078 29.614 29.700 -0.015 0.000 0.750 870 E HN 0.117 nan 8.360 nan 0.000 0.477 871 L N 1.147 122.352 121.223 -0.030 0.000 2.027 871 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 871 L C 2.405 179.269 176.870 -0.011 0.000 1.074 871 L CA 1.363 56.186 54.840 -0.029 0.000 0.745 871 L CB -0.652 41.371 42.059 -0.061 0.000 0.898 871 L HN 0.260 nan 8.230 nan 0.000 0.433 872 I N -0.987 119.574 120.570 -0.014 0.000 2.179 872 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 872 I C 2.492 178.636 176.117 0.045 0.000 1.088 872 I CA 1.387 62.686 61.300 -0.000 0.000 1.357 872 I CB -0.884 37.106 38.000 -0.017 0.000 1.051 872 I HN 0.321 nan 8.210 nan 0.000 0.409 873 G N 0.430 109.257 108.800 0.045 0.000 2.440 873 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 873 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 873 G C 1.839 176.782 174.900 0.071 0.000 1.154 873 G CA 0.932 46.074 45.100 0.069 0.000 0.767 873 G HN 0.503 nan 8.290 nan 0.000 0.552 874 A N 1.192 124.040 122.820 0.046 0.000 1.873 874 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 874 A C 2.862 180.486 177.584 0.066 0.000 1.186 874 A CA 2.302 54.365 52.037 0.044 0.000 0.616 874 A CB -0.924 18.091 19.000 0.025 0.000 0.823 874 A HN 0.844 nan 8.150 nan 0.000 0.442 875 A N -1.116 121.741 122.820 0.063 0.000 1.883 875 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 875 A C 2.082 179.748 177.584 0.137 0.000 1.186 875 A CA 1.993 54.072 52.037 0.070 0.000 0.624 875 A CB -1.105 17.916 19.000 0.036 0.000 0.822 875 A HN 0.800 nan 8.150 nan 0.000 0.444 876 H N -0.856 118.228 119.070 0.024 0.000 2.321 876 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 876 H C 2.425 177.799 175.328 0.077 0.000 1.087 876 H CA 1.010 57.079 56.048 0.036 0.000 1.319 876 H CB -0.006 29.756 29.762 0.000 0.000 1.379 876 H HN 0.495 nan 8.280 nan 0.000 0.501 877 A N 0.973 123.865 122.820 0.120 0.000 1.883 877 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 877 A C 2.553 180.226 177.584 0.148 0.000 1.186 877 A CA 1.774 53.859 52.037 0.080 0.000 0.624 877 A CB -1.121 17.909 19.000 0.050 0.000 0.822 877 A HN 0.596 nan 8.150 nan 0.000 0.444 878 A N -1.281 121.611 122.820 0.119 0.000 1.873 878 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 878 A C 2.427 180.074 177.584 0.105 0.000 1.186 878 A CA 1.641 53.735 52.037 0.095 0.000 0.616 878 A CB -1.433 17.608 19.000 0.067 0.000 0.823 878 A HN 0.831 nan 8.150 nan 0.000 0.442 879 C N -1.317 118.067 119.300 0.140 0.000 2.413 879 C HA -0.141 4.318 4.460 -0.000 0.000 0.276 879 C C 2.465 177.547 174.990 0.153 0.000 1.236 879 C CA 1.306 60.404 59.018 0.134 0.000 1.735 879 C CB -1.586 26.248 27.740 0.157 0.000 2.031 879 C HN 0.644 nan 8.230 nan 0.000 0.474 880 F N 1.590 121.576 119.950 0.061 0.000 2.069 880 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 880 F C 2.511 178.307 175.800 -0.006 0.000 1.113 880 F CA 2.300 60.310 58.000 0.017 0.000 1.214 880 F CB -0.567 38.401 39.000 -0.053 0.000 0.978 880 F HN 0.195 nan 8.300 nan 0.000 0.474 881 S N 0.848 116.540 115.700 -0.012 0.000 2.365 881 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 881 S C 2.078 176.587 174.600 -0.152 0.000 1.039 881 S CA 1.775 59.899 58.200 -0.127 0.000 1.033 881 S CB -0.508 62.709 63.200 0.028 0.000 0.887 881 S HN 0.489 nan 8.310 nan 0.000 0.447 882 M N 0.929 120.487 119.600 -0.070 0.000 2.086 882 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 882 M C 2.328 178.572 176.300 -0.093 0.000 1.067 882 M CA 1.558 56.825 55.300 -0.056 0.000 1.116 882 M CB -0.454 32.137 32.600 -0.015 0.000 1.348 882 M HN 0.406 nan 8.290 nan 0.000 0.407 883 A N 0.241 122.994 122.820 -0.112 0.000 1.948 883 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 883 A C 1.958 179.422 177.584 -0.200 0.000 1.177 883 A CA 1.604 53.566 52.037 -0.124 0.000 0.636 883 A CB -0.948 17.997 19.000 -0.092 0.000 0.815 883 A HN 0.549 nan 8.150 nan 0.000 0.449 884 L N -0.250 120.765 121.223 -0.347 0.000 2.046 884 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 884 L C 2.601 179.372 176.870 -0.165 0.000 1.077 884 L CA 2.598 57.228 54.840 -0.350 0.000 0.747 884 L CB -0.873 40.878 42.059 -0.514 0.000 0.896 884 L HN 0.359 nan 8.230 nan 0.000 0.432 885 S N -0.799 114.828 115.700 -0.121 0.000 2.359 885 S HA -0.172 4.297 4.470 -0.000 0.000 0.224 885 S C 2.044 176.627 174.600 -0.028 0.000 1.035 885 S CA 1.527 59.698 58.200 -0.048 0.000 1.018 885 S CB -0.603 62.574 63.200 -0.037 0.000 0.876 885 S HN 0.501 nan 8.310 nan 0.000 0.448 886 L N 1.078 122.275 121.223 -0.043 0.000 2.012 886 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 886 L C 2.261 179.119 176.870 -0.021 0.000 1.073 886 L CA 2.117 56.941 54.840 -0.027 0.000 0.748 886 L CB -1.046 40.994 42.059 -0.031 0.000 0.891 886 L HN 0.403 nan 8.230 nan 0.000 0.431 887 M N -0.475 119.100 119.600 -0.043 0.000 2.117 887 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 887 M C 2.430 178.739 176.300 0.015 0.000 1.065 887 M CA 1.509 56.789 55.300 -0.034 0.000 1.114 887 M CB -1.268 31.282 32.600 -0.083 0.000 1.361 887 M HN 0.281 nan 8.290 nan 0.000 0.408 888 L N -0.386 120.856 121.223 0.032 0.000 2.083 888 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 888 L C 2.691 179.658 176.870 0.162 0.000 1.083 888 L CA 1.228 56.157 54.840 0.148 0.000 0.752 888 L CB -1.230 40.916 42.059 0.146 0.000 0.899 888 L HN 0.385 nan 8.230 nan 0.000 0.433 889 G N -0.264 108.580 108.800 0.073 0.000 2.476 889 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 889 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 889 G C 1.377 176.283 174.900 0.010 0.000 1.164 889 G CA 0.755 45.877 45.100 0.035 0.000 0.768 889 G HN 0.435 nan 8.290 nan 0.000 0.560 890 E N 0.438 120.647 120.200 0.015 0.000 2.204 890 E HA -0.003 4.346 4.350 -0.000 0.000 0.195 890 E C 2.511 179.109 176.600 -0.004 0.000 0.990 890 E CA 0.671 57.072 56.400 0.000 0.000 0.821 890 E CB -0.099 29.604 29.700 0.004 0.000 0.750 890 E HN 0.456 nan 8.360 nan 0.000 0.477 891 A N 0.262 123.106 122.820 0.041 0.000 2.307 891 A HA 0.347 4.667 4.320 -0.000 0.000 0.218 891 A C 1.370 178.784 177.584 -0.285 0.000 1.228 891 A CA 0.547 52.608 52.037 0.041 0.000 0.857 891 A CB -0.018 19.171 19.000 0.316 0.000 0.897 891 A HN 0.254 nan 8.150 nan 0.000 0.495 892 G N -1.286 107.341 108.800 -0.289 0.000 2.204 892 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.244 892 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.244 892 G C -0.349 174.107 174.900 -0.741 0.000 1.062 892 G CA 0.165 44.978 45.100 -0.477 0.000 0.798 892 G HN 0.357 nan 8.290 nan 0.000 0.496 893 F N -0.690 119.263 119.950 0.005 0.000 2.588 893 F HA 0.752 5.278 4.527 -0.000 0.000 0.314 893 F C 0.333 176.134 175.800 0.002 0.000 1.069 893 F CA -0.853 57.151 58.000 0.008 0.000 0.931 893 F CB 2.463 41.479 39.000 0.026 0.000 1.260 893 F HN -0.018 nan 8.300 nan 0.000 0.465 894 T N 3.822 118.499 114.554 0.205 0.000 2.890 894 T HA 0.388 4.737 4.350 -0.000 0.000 0.295 894 T C -2.844 171.906 174.700 0.084 0.000 0.993 894 T CA -1.310 60.853 62.100 0.104 0.000 0.979 894 T CB 1.625 70.528 68.868 0.057 0.000 0.967 894 T HN 0.194 nan 8.240 nan 0.000 0.441 895 P HA 0.168 nan 4.420 nan 0.000 0.276 895 P C 0.990 178.297 177.300 0.012 0.000 1.243 895 P CA -0.307 62.807 63.100 0.024 0.000 0.768 895 P CB 1.076 32.786 31.700 0.017 0.000 0.856 896 T N -0.462 114.093 114.554 0.001 0.000 3.023 896 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 896 T C 0.707 175.405 174.700 -0.002 0.000 1.093 896 T CA 0.424 62.525 62.100 0.001 0.000 1.129 896 T CB -0.111 68.755 68.868 -0.004 0.000 0.899 896 T HN 0.469 nan 8.240 nan 0.000 0.491 897 S N -0.671 115.025 115.700 -0.007 0.000 2.548 897 S HA 0.619 5.089 4.470 -0.000 0.000 0.278 897 S C -1.981 172.619 174.600 0.000 0.000 1.150 897 S CA -0.971 57.227 58.200 -0.002 0.000 0.907 897 S CB 1.061 64.260 63.200 -0.002 0.000 1.108 897 S HN 0.380 nan 8.310 nan 0.000 0.459 898 I N 3.508 124.084 120.570 0.009 0.000 2.500 898 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 898 I C -1.366 174.773 176.117 0.038 0.000 1.063 898 I CA -0.473 60.839 61.300 0.021 0.000 1.062 898 I CB 1.982 39.982 38.000 -0.001 0.000 1.223 898 I HN 0.527 nan 8.210 nan 0.000 0.435 899 D N 4.531 124.966 120.400 0.058 0.000 2.549 899 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 899 D C -0.705 175.650 176.300 0.091 0.000 1.153 899 D CA -0.088 53.949 54.000 0.062 0.000 0.861 899 D CB 2.815 43.641 40.800 0.045 0.000 1.207 899 D HN 0.456 nan 8.370 nan 0.000 0.543 900 T N -0.155 114.458 114.554 0.099 0.000 2.916 900 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 900 T C -0.576 174.154 174.700 0.049 0.000 1.031 900 T CA -0.371 61.792 62.100 0.107 0.000 0.993 900 T CB 1.630 70.633 68.868 0.224 0.000 1.045 900 T HN 0.068 nan 8.240 nan 0.000 0.454 901 T N 3.300 117.862 114.554 0.013 0.000 2.867 901 T HA 0.740 5.089 4.350 -0.000 0.000 0.282 901 T C -0.276 174.390 174.700 -0.056 0.000 1.000 901 T CA -0.619 61.475 62.100 -0.010 0.000 1.042 901 T CB 1.229 70.096 68.868 -0.003 0.000 0.973 901 T HN 1.001 nan 8.240 nan 0.000 0.465 902 A N 2.473 125.265 122.820 -0.047 0.000 2.311 902 A HA 0.578 4.897 4.320 -0.000 0.000 0.306 902 A C -0.816 176.754 177.584 -0.024 0.000 1.189 902 A CA -0.734 51.263 52.037 -0.068 0.000 0.791 902 A CB 0.755 19.721 19.000 -0.057 0.000 1.172 902 A HN 0.700 nan 8.150 nan 0.000 0.481 903 D N 3.010 123.395 120.400 -0.025 0.000 2.392 903 D HA 0.422 5.062 4.640 -0.000 0.000 0.228 903 D C -0.810 175.494 176.300 0.007 0.000 1.074 903 D CA -0.016 53.980 54.000 -0.007 0.000 0.838 903 D CB 1.483 42.277 40.800 -0.010 0.000 1.067 903 D HN 0.171 nan 8.370 nan 0.000 0.511 904 V N 3.251 123.174 119.914 0.015 0.000 2.407 904 V HA 0.303 4.422 4.120 -0.000 0.000 0.278 904 V C 0.463 176.571 176.094 0.023 0.000 1.037 904 V CA -0.628 61.687 62.300 0.024 0.000 0.900 904 V CB 1.414 33.251 31.823 0.023 0.000 0.983 904 V HN 0.510 nan 8.190 nan 0.000 0.459 905 S N 6.135 121.853 115.700 0.030 0.000 2.422 905 S HA 0.485 4.955 4.470 -0.000 0.000 0.298 905 S C -0.459 174.176 174.600 0.059 0.000 1.118 905 S CA -0.400 57.824 58.200 0.040 0.000 1.083 905 S CB 0.856 64.079 63.200 0.037 0.000 0.971 905 S HN 0.585 nan 8.310 nan 0.000 0.478 906 L N 4.440 125.709 121.223 0.076 0.000 2.276 906 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 906 L C -1.015 175.970 176.870 0.192 0.000 1.024 906 L CA -0.196 54.718 54.840 0.124 0.000 0.826 906 L CB 0.937 43.053 42.059 0.095 0.000 1.211 906 L HN 0.522 nan 8.230 nan 0.000 0.422 907 D N 4.776 125.304 120.400 0.213 0.000 2.252 907 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 907 D C -0.272 176.163 176.300 0.225 0.000 1.009 907 D CA -0.410 53.710 54.000 0.199 0.000 0.870 907 D CB 2.060 42.913 40.800 0.088 0.000 1.251 907 D HN 0.350 nan 8.370 nan 0.000 0.460 908 K N 0.841 121.273 120.400 0.054 0.000 2.310 908 K HA 0.301 4.621 4.320 -0.000 0.000 0.290 908 K C -0.819 175.626 176.600 -0.258 0.000 1.077 908 K CA -0.509 55.502 56.287 -0.459 0.000 0.922 908 K CB 0.518 32.684 32.500 -0.557 0.000 1.057 908 K HN 0.037 nan 8.250 nan 0.000 0.479 909 V N 3.781 123.554 119.914 -0.235 0.000 2.525 909 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 909 V C -0.467 175.544 176.094 -0.139 0.000 1.034 909 V CA -0.529 61.692 62.300 -0.132 0.000 0.863 909 V CB 1.108 32.897 31.823 -0.055 0.000 0.999 909 V HN 0.918 nan 8.190 nan 0.000 0.423 910 D N 3.827 124.155 120.400 -0.119 0.000 3.497 910 D HA -0.256 4.384 4.640 -0.000 0.000 0.178 910 D C 1.324 177.546 176.300 -0.129 0.000 1.185 910 D CA 1.391 55.333 54.000 -0.098 0.000 1.091 910 D CB -0.932 39.829 40.800 -0.065 0.000 0.574 910 D HN 0.882 nan 8.370 nan 0.000 0.650 911 A N 0.765 123.527 122.820 -0.097 0.000 2.259 911 A HA 0.544 4.864 4.320 -0.000 0.000 0.208 911 A C 0.935 178.451 177.584 -0.113 0.000 1.201 911 A CA 1.908 53.889 52.037 -0.094 0.000 0.824 911 A CB -0.397 18.573 19.000 -0.050 0.000 0.838 911 A HN 0.733 nan 8.150 nan 0.000 0.485 912 G N -1.918 106.789 108.800 -0.156 0.000 2.782 912 G HA2 0.543 4.503 3.960 -0.000 0.000 0.304 912 G HA3 0.543 4.503 3.960 -0.000 0.000 0.304 912 G C -1.277 173.452 174.900 -0.285 0.000 1.315 912 G CA -0.698 44.318 45.100 -0.141 0.000 0.791 912 G HN 0.005 nan 8.290 nan 0.000 0.519 913 F N 0.432 120.406 119.950 0.041 0.000 2.450 913 F HA 0.747 5.274 4.527 -0.001 0.000 0.332 913 F C 0.605 176.440 175.800 0.058 0.000 1.093 913 F CA -0.373 57.661 58.000 0.056 0.000 1.003 913 F CB 2.551 41.641 39.000 0.150 0.000 1.151 913 F HN 0.610 nan 8.300 nan 0.000 0.474 914 A N 3.657 126.614 122.820 0.227 0.000 2.381 914 A HA 0.643 4.963 4.320 -0.000 0.000 0.299 914 A C -0.824 176.830 177.584 0.118 0.000 1.049 914 A CA -0.647 51.471 52.037 0.134 0.000 0.715 914 A CB 0.673 19.715 19.000 0.069 0.000 1.222 914 A HN 0.731 nan 8.150 nan 0.000 0.428 915 I N 3.259 123.882 120.570 0.088 0.000 2.576 915 I HA 0.017 4.187 4.170 -0.000 0.000 0.288 915 I C 1.673 177.818 176.117 0.046 0.000 1.126 915 I CA 0.598 61.935 61.300 0.062 0.000 1.362 915 I CB 0.727 38.748 38.000 0.036 0.000 1.419 915 I HN 0.869 nan 8.210 nan 0.000 0.533 916 T N 2.417 116.999 114.554 0.048 0.000 3.044 916 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 916 T C 0.465 175.181 174.700 0.026 0.000 1.081 916 T CA -0.039 62.081 62.100 0.034 0.000 1.040 916 T CB 0.309 69.198 68.868 0.034 0.000 0.962 916 T HN 0.584 nan 8.240 nan 0.000 0.506 917 K N 0.263 120.681 120.400 0.029 0.000 2.610 917 K HA 0.481 4.800 4.320 -0.000 0.000 0.267 917 K C -2.295 174.323 176.600 0.031 0.000 0.943 917 K CA -0.818 55.484 56.287 0.026 0.000 0.862 917 K CB 1.582 34.093 32.500 0.019 0.000 1.376 917 K HN 0.194 nan 8.250 nan 0.000 0.412 918 I N 2.801 123.395 120.570 0.040 0.000 2.439 918 I HA 0.422 4.591 4.170 -0.000 0.000 0.285 918 I C -0.563 175.555 176.117 0.003 0.000 1.021 918 I CA -0.954 60.378 61.300 0.053 0.000 1.091 918 I CB 1.920 40.017 38.000 0.161 0.000 1.242 918 I HN 0.704 nan 8.210 nan 0.000 0.439 919 A N 8.019 130.821 122.820 -0.030 0.000 2.271 919 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 919 A C -0.665 176.849 177.584 -0.116 0.000 1.245 919 A CA -0.435 51.564 52.037 -0.063 0.000 0.857 919 A CB 0.579 19.557 19.000 -0.037 0.000 1.175 919 A HN 0.719 nan 8.150 nan 0.000 0.512 920 L N 2.771 123.879 121.223 -0.192 0.000 2.257 920 L HA 0.433 4.773 4.340 -0.000 0.000 0.290 920 L C 0.367 177.146 176.870 -0.152 0.000 1.044 920 L CA -0.228 54.447 54.840 -0.274 0.000 0.810 920 L CB 1.257 42.962 42.059 -0.589 0.000 1.193 920 L HN 0.692 nan 8.230 nan 0.000 0.425 921 K N 2.546 122.899 120.400 -0.079 0.000 2.307 921 K HA 0.536 4.855 4.320 -0.000 0.000 0.263 921 K C -0.968 175.662 176.600 0.050 0.000 0.973 921 K CA -0.233 56.054 56.287 0.001 0.000 0.846 921 K CB 1.729 34.230 32.500 0.002 0.000 1.100 921 K HN 0.517 nan 8.250 nan 0.000 0.438 922 S N 3.323 119.105 115.700 0.137 0.000 2.547 922 S HA 0.336 4.806 4.470 -0.000 0.000 0.281 922 S C -1.532 173.189 174.600 0.202 0.000 1.118 922 S CA -0.743 57.569 58.200 0.188 0.000 0.947 922 S CB 1.302 64.684 63.200 0.303 0.000 1.053 922 S HN 0.650 nan 8.310 nan 0.000 0.482 923 E N 2.437 122.721 120.200 0.139 0.000 2.145 923 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 923 E C -1.235 175.411 176.600 0.077 0.000 0.906 923 E CA -0.748 55.715 56.400 0.105 0.000 0.761 923 E CB 1.907 31.646 29.700 0.064 0.000 1.116 923 E HN 0.436 nan 8.360 nan 0.000 0.408 924 V N 1.397 121.339 119.914 0.047 0.000 2.876 924 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 924 V C -0.626 175.405 176.094 -0.105 0.000 1.085 924 V CA -0.947 61.343 62.300 -0.016 0.000 0.945 924 V CB 1.913 33.741 31.823 0.009 0.000 1.017 924 V HN 0.738 nan 8.190 nan 0.000 0.428 925 A N 3.158 125.920 122.820 -0.096 0.000 2.343 925 A HA 0.917 5.236 4.320 -0.000 0.000 0.308 925 A C -1.139 176.373 177.584 -0.120 0.000 1.092 925 A CA -0.560 51.411 52.037 -0.111 0.000 0.751 925 A CB 1.622 20.587 19.000 -0.058 0.000 1.203 925 A HN 0.932 nan 8.150 nan 0.000 0.452 926 V N 4.313 124.127 119.914 -0.167 0.000 2.610 926 V HA 0.272 4.391 4.120 -0.000 0.000 0.298 926 V C -1.951 174.080 176.094 -0.104 0.000 1.067 926 V CA -1.079 61.141 62.300 -0.133 0.000 0.894 926 V CB 1.499 33.188 31.823 -0.224 0.000 1.015 926 V HN 0.722 nan 8.190 nan 0.000 0.432 927 P HA -0.203 nan 4.420 nan 0.000 0.214 927 P C 0.925 178.236 177.300 0.019 0.000 1.099 927 P CA 2.311 65.421 63.100 0.017 0.000 0.976 927 P CB 0.227 31.967 31.700 0.067 0.000 0.774 928 G N -1.472 107.383 108.800 0.091 0.000 4.876 928 G HA2 0.533 4.493 3.960 -0.000 0.000 0.304 928 G HA3 0.533 4.493 3.960 -0.000 0.000 0.304 928 G C -0.491 174.452 174.900 0.073 0.000 1.396 928 G CA -0.196 44.962 45.100 0.097 0.000 0.978 928 G HN 0.102 nan 8.290 nan 0.000 0.565 929 I N 1.337 121.791 120.570 -0.193 0.000 2.530 929 I HA 0.316 4.486 4.170 -0.000 0.000 0.297 929 I C -0.545 175.475 176.117 -0.161 0.000 1.011 929 I CA -1.195 59.886 61.300 -0.365 0.000 1.107 929 I CB 2.261 39.830 38.000 -0.719 0.000 1.285 929 I HN 0.311 nan 8.210 nan 0.000 0.436 930 D N 5.127 125.489 120.400 -0.064 0.000 2.302 930 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 930 D C 0.953 177.266 176.300 0.021 0.000 1.094 930 D CA -0.441 53.551 54.000 -0.012 0.000 0.897 930 D CB 2.073 42.887 40.800 0.024 0.000 1.200 930 D HN 0.647 nan 8.370 nan 0.000 0.429 931 A N 2.671 125.513 122.820 0.035 0.000 2.009 931 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 931 A C 2.226 179.919 177.584 0.182 0.000 1.175 931 A CA 2.454 54.561 52.037 0.117 0.000 0.651 931 A CB -0.728 18.327 19.000 0.092 0.000 0.815 931 A HN 0.652 nan 8.150 nan 0.000 0.459 932 S N -0.884 114.882 115.700 0.111 0.000 2.357 932 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 932 S C 2.206 176.856 174.600 0.083 0.000 1.031 932 S CA 2.165 60.422 58.200 0.096 0.000 0.982 932 S CB -0.788 62.450 63.200 0.063 0.000 0.853 932 S HN 0.845 nan 8.310 nan 0.000 0.458 933 T N -0.966 113.631 114.554 0.072 0.000 2.915 933 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 933 T C 1.578 176.295 174.700 0.028 0.000 1.071 933 T CA 1.099 63.230 62.100 0.052 0.000 1.132 933 T CB -0.799 68.112 68.868 0.072 0.000 0.878 933 T HN 0.465 nan 8.240 nan 0.000 0.479 934 F N 2.662 122.549 119.950 -0.104 0.000 2.102 934 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 934 F C 2.068 177.806 175.800 -0.103 0.000 1.105 934 F CA 1.729 59.636 58.000 -0.155 0.000 1.239 934 F CB -0.426 38.471 39.000 -0.171 0.000 0.991 934 F HN 0.195 nan 8.300 nan 0.000 0.474 935 D N -0.182 120.161 120.400 -0.095 0.000 2.123 935 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 935 D C 2.411 178.615 176.300 -0.159 0.000 0.992 935 D CA 1.647 55.584 54.000 -0.104 0.000 0.833 935 D CB -0.710 40.175 40.800 0.142 0.000 0.954 935 D HN 0.362 nan 8.370 nan 0.000 0.455 936 G N 0.148 108.890 108.800 -0.098 0.000 2.448 936 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 936 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 936 G C 1.489 176.312 174.900 -0.128 0.000 1.127 936 G CA 0.585 45.641 45.100 -0.074 0.000 0.766 936 G HN 0.279 nan 8.290 nan 0.000 0.552 937 I N 1.102 121.533 120.570 -0.232 0.000 2.339 937 I HA 0.002 4.172 4.170 -0.000 0.000 0.245 937 I C 2.741 178.659 176.117 -0.333 0.000 1.096 937 I CA 0.648 61.797 61.300 -0.252 0.000 1.408 937 I CB -0.993 36.856 38.000 -0.252 0.000 1.092 937 I HN 0.168 nan 8.210 nan 0.000 0.423 938 I N 0.408 120.633 120.570 -0.574 0.000 2.286 938 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 938 I C 2.430 178.471 176.117 -0.127 0.000 1.115 938 I CA 1.305 62.336 61.300 -0.447 0.000 1.392 938 I CB -1.095 36.513 38.000 -0.654 0.000 1.065 938 I HN 0.136 nan 8.210 nan 0.000 0.418 939 Q N 1.355 121.087 119.800 -0.113 0.000 2.124 939 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 939 Q C 2.187 178.190 176.000 0.006 0.000 0.977 939 Q CA 1.243 57.044 55.803 -0.002 0.000 0.850 939 Q CB -0.476 28.262 28.738 0.000 0.000 0.901 939 Q HN 0.543 nan 8.270 nan 0.000 0.429 940 K N 0.646 121.022 120.400 -0.040 0.000 2.032 940 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 940 K C 2.032 178.630 176.600 -0.002 0.000 1.048 940 K CA 1.297 57.569 56.287 -0.025 0.000 0.927 940 K CB -0.363 32.108 32.500 -0.049 0.000 0.712 940 K HN 0.183 nan 8.250 nan 0.000 0.441 941 A N 1.856 124.656 122.820 -0.034 0.000 1.877 941 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 941 A C 2.159 179.863 177.584 0.199 0.000 1.186 941 A CA 1.489 53.514 52.037 -0.020 0.000 0.620 941 A CB -0.398 18.445 19.000 -0.263 0.000 0.822 941 A HN 0.148 nan 8.150 nan 0.000 0.443 942 K N -0.108 120.501 120.400 0.348 0.000 2.107 942 K HA -0.203 4.116 4.320 -0.000 0.000 0.211 942 K C 1.720 178.443 176.600 0.205 0.000 1.049 942 K CA 1.914 58.427 56.287 0.376 0.000 0.927 942 K CB -0.356 32.263 32.500 0.197 0.000 0.714 942 K HN 0.458 nan 8.250 nan 0.000 0.452 943 A N -1.230 121.670 122.820 0.132 0.000 2.343 943 A HA 0.252 4.572 4.320 -0.000 0.000 0.223 943 A C 1.967 179.596 177.584 0.076 0.000 1.214 943 A CA 0.734 52.826 52.037 0.091 0.000 0.900 943 A CB 0.300 19.332 19.000 0.055 0.000 0.942 943 A HN 0.392 nan 8.150 nan 0.000 0.507 944 G N 0.093 108.939 108.800 0.077 0.000 2.426 944 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 944 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 944 G C 1.029 175.961 174.900 0.054 0.000 1.156 944 G CA 0.805 45.934 45.100 0.048 0.000 0.802 944 G HN 0.917 nan 8.290 nan 0.000 0.534 945 C N 0.465 119.818 119.300 0.088 0.000 2.665 945 C HA 0.281 4.740 4.460 -0.000 0.000 0.416 945 C C -0.335 174.696 174.990 0.069 0.000 1.305 945 C CA -1.256 57.814 59.018 0.087 0.000 1.903 945 C CB 1.639 29.470 27.740 0.152 0.000 2.704 945 C HN 0.218 nan 8.230 nan 0.000 0.629 946 P HA -0.146 nan 4.420 nan 0.000 0.216 946 P C 1.794 179.090 177.300 -0.006 0.000 1.157 946 P CA 1.745 64.853 63.100 0.014 0.000 0.880 946 P CB -0.105 31.598 31.700 0.006 0.000 0.791 947 V N -0.522 119.393 119.914 0.001 0.000 2.343 947 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 947 V C 2.360 178.330 176.094 -0.207 0.000 1.051 947 V CA 2.335 64.579 62.300 -0.093 0.000 1.036 947 V CB -1.474 30.306 31.823 -0.072 0.000 0.654 947 V HN 0.159 nan 8.190 nan 0.000 0.451 948 S N -0.752 114.897 115.700 -0.085 0.000 2.368 948 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 948 S C 2.032 176.612 174.600 -0.035 0.000 1.030 948 S CA 1.221 59.402 58.200 -0.031 0.000 0.999 948 S CB -0.307 63.003 63.200 0.183 0.000 0.844 948 S HN 0.577 nan 8.310 nan 0.000 0.459 949 Q N 0.630 120.422 119.800 -0.013 0.000 2.084 949 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 949 Q C 2.412 178.393 176.000 -0.032 0.000 0.978 949 Q CA 1.153 56.948 55.803 -0.013 0.000 0.844 949 Q CB -0.616 28.119 28.738 -0.005 0.000 0.898 949 Q HN 0.492 nan 8.270 nan 0.000 0.426 950 V N 0.874 120.757 119.914 -0.051 0.000 2.809 950 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 950 V C 1.486 177.544 176.094 -0.061 0.000 1.080 950 V CA 0.565 62.834 62.300 -0.052 0.000 1.102 950 V CB -0.442 31.347 31.823 -0.057 0.000 0.705 950 V HN 0.165 nan 8.190 nan 0.000 0.475 951 L N 0.933 122.102 121.223 -0.091 0.000 2.367 951 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 951 L C 1.339 178.181 176.870 -0.046 0.000 1.129 951 L CA 0.127 54.915 54.840 -0.088 0.000 0.839 951 L CB 0.696 42.663 42.059 -0.155 0.000 1.133 951 L HN 0.117 nan 8.230 nan 0.000 0.453 952 K N 2.447 122.829 120.400 -0.030 0.000 2.361 952 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 952 K C 0.793 177.389 176.600 -0.007 0.000 1.039 952 K CA 0.010 56.288 56.287 -0.015 0.000 1.001 952 K CB 0.343 32.837 32.500 -0.009 0.000 0.795 952 K HN 0.727 nan 8.250 nan 0.000 0.495 953 A N 2.208 125.023 122.820 -0.008 0.000 2.448 953 A HA -0.035 4.285 4.320 -0.000 0.000 0.239 953 A C 0.062 177.651 177.584 0.009 0.000 1.080 953 A CA -0.133 51.907 52.037 0.004 0.000 0.779 953 A CB 0.140 19.144 19.000 0.008 0.000 1.026 953 A HN 0.247 nan 8.150 nan 0.000 0.499 954 E N -0.152 120.056 120.200 0.013 0.000 2.398 954 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 954 E C -1.033 175.581 176.600 0.023 0.000 1.046 954 E CA 0.088 56.496 56.400 0.014 0.000 0.908 954 E CB 0.309 30.015 29.700 0.010 0.000 0.963 954 E HN 0.471 nan 8.360 nan 0.000 0.431 955 I N 3.419 124.002 120.570 0.022 0.000 2.447 955 I HA 0.197 4.366 4.170 -0.000 0.000 0.287 955 I C -0.086 176.024 176.117 -0.011 0.000 1.023 955 I CA -0.601 60.714 61.300 0.025 0.000 1.083 955 I CB 1.948 39.986 38.000 0.064 0.000 1.245 955 I HN 0.507 nan 8.210 nan 0.000 0.434 956 T N 4.627 119.158 114.554 -0.038 0.000 2.942 956 T HA 0.745 5.095 4.350 -0.000 0.000 0.289 956 T C -0.759 173.891 174.700 -0.083 0.000 1.044 956 T CA -0.866 61.208 62.100 -0.043 0.000 1.023 956 T CB 2.512 71.362 68.868 -0.030 0.000 1.123 956 T HN 0.449 nan 8.240 nan 0.000 0.512 957 L N 1.310 122.505 121.223 -0.047 0.000 2.470 957 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 957 L C -1.941 174.954 176.870 0.042 0.000 0.964 957 L CA -0.599 54.223 54.840 -0.030 0.000 0.839 957 L CB 2.059 44.114 42.059 -0.007 0.000 1.276 957 L HN 0.829 nan 8.230 nan 0.000 0.403 958 D N 3.321 123.750 120.400 0.047 0.000 2.457 958 D HA 0.702 5.342 4.640 -0.000 0.000 0.240 958 D C -1.534 174.852 176.300 0.143 0.000 1.041 958 D CA 0.292 54.297 54.000 0.008 0.000 0.861 958 D CB 1.955 42.742 40.800 -0.022 0.000 1.394 958 D HN 0.417 nan 8.370 nan 0.000 0.473 959 Y N -1.862 118.472 120.300 0.057 0.000 2.641 959 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 959 Y C -1.774 174.174 175.900 0.080 0.000 1.174 959 Y CA -1.179 56.977 58.100 0.093 0.000 1.057 959 Y CB 1.094 39.660 38.460 0.177 0.000 1.322 959 Y HN 0.150 nan 8.280 nan 0.000 0.457 960 Q N 3.619 123.606 119.800 0.311 0.000 2.333 960 Q HA 0.536 4.876 4.340 -0.000 0.000 0.267 960 Q C -1.662 174.455 176.000 0.195 0.000 1.012 960 Q CA -1.144 54.765 55.803 0.176 0.000 0.824 960 Q CB 3.169 31.955 28.738 0.079 0.000 1.290 960 Q HN 0.703 nan 8.270 nan 0.000 0.449 961 L N 3.121 124.409 121.223 0.108 0.000 2.318 961 L HA 0.454 4.794 4.340 -0.000 0.000 0.277 961 L C -1.153 175.624 176.870 -0.154 0.000 1.008 961 L CA -0.503 54.253 54.840 -0.140 0.000 0.846 961 L CB 1.029 42.884 42.059 -0.340 0.000 1.220 961 L HN 0.626 nan 8.230 nan 0.000 0.423 962 K N 4.082 124.393 120.400 -0.148 0.000 2.312 962 K HA 0.401 4.720 4.320 -0.000 0.000 0.287 962 K C 0.471 176.991 176.600 -0.134 0.000 1.062 962 K CA -0.214 56.008 56.287 -0.108 0.000 0.934 962 K CB 0.771 33.228 32.500 -0.070 0.000 1.027 962 K HN 0.820 nan 8.250 nan 0.000 0.478 963 S N 0.000 115.639 115.700 -0.102 0.000 2.498 963 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 963 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 963 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 963 S HN 0.000 nan 8.310 nan 0.000 0.517