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 2xa4_1_B DATA FIRST_RESID 843 DATA SEQUENCE QFEERHLKFL QQLGKGNFGS VEMCRYDPLQ DNTGEVVAVK KLQXXXXXHL DATA SEQUENCE RDFEREIEIL KSLQHDNIVK YKGVCXXXXX XNLKLIMEYL PYGSLRDYLQ DATA SEQUENCE AHAERIDHIK LLQYTSQICK GMEYLGTKRY IHRDLATRNI LVENENRVKI DATA SEQUENCE GDFGLTKVLP QDKEXXKVKE XGESPIFWYA PESLTESKFS VASDVWSFGV DATA SEQUENCE VLYELFTYIE KSKSPPAEFM RMIGNDKQGQ MIVFHLIELL KNNGRLPRPD DATA SEQUENCE GCPDEIYMIM TECWNNNVNQ RPSFRDLALR VDQIRDNMA 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 843 Q HA 0.000 nan 4.340 nan 0.000 0.214 843 Q C 0.000 175.798 176.000 -0.337 0.000 1.003 843 Q CA 0.000 55.696 55.803 -0.179 0.000 1.022 843 Q CB 0.000 28.584 28.738 -0.257 0.000 1.108 844 F N 2.055 121.928 119.950 -0.128 0.000 2.391 844 F HA 0.429 4.956 4.527 0.000 0.000 0.359 844 F C -0.026 175.777 175.800 0.006 0.000 1.122 844 F CA -0.302 57.533 58.000 -0.275 0.000 1.120 844 F CB 1.275 40.019 39.000 -0.426 0.000 1.142 844 F HN -0.073 nan 8.300 nan 0.000 0.483 845 E N 2.048 122.464 120.200 0.360 0.000 2.158 845 E HA 0.373 4.723 4.350 0.001 0.000 0.271 845 E C 0.891 177.648 176.600 0.262 0.000 0.911 845 E CA -0.021 56.550 56.400 0.284 0.000 0.767 845 E CB 1.447 31.318 29.700 0.284 0.000 1.120 845 E HN 0.778 nan 8.360 nan 0.000 0.405 846 E N 2.937 123.216 120.200 0.133 0.000 2.209 846 E HA -0.253 4.097 4.350 0.001 0.000 0.196 846 E C 1.900 178.521 176.600 0.036 0.000 0.993 846 E CA 1.894 58.354 56.400 0.101 0.000 0.819 846 E CB -0.865 28.871 29.700 0.060 0.000 0.745 846 E HN 0.632 nan 8.360 nan 0.000 0.477 847 R N 0.066 120.505 120.500 -0.102 0.000 2.285 847 R HA -0.035 4.305 4.340 0.001 0.000 0.213 847 R C 1.740 177.890 176.300 -0.250 0.000 1.068 847 R CA 1.619 57.578 56.100 -0.235 0.000 1.004 847 R CB -1.077 28.984 30.300 -0.398 0.000 0.873 847 R HN 0.846 nan 8.270 nan 0.000 0.467 848 H N -1.319 117.809 119.070 0.097 0.000 2.528 848 H HA 0.409 4.966 4.556 0.001 0.000 0.282 848 H C -0.490 174.888 175.328 0.083 0.000 1.097 848 H CA -0.488 55.560 56.048 0.000 0.000 1.121 848 H CB 0.528 30.169 29.762 -0.201 0.000 1.590 848 H HN 0.179 nan 8.280 nan 0.000 0.553 849 L N 2.223 123.600 121.223 0.257 0.000 2.270 849 L HA 0.324 4.664 4.340 0.001 0.000 0.286 849 L C 0.416 177.385 176.870 0.166 0.000 1.059 849 L CA -0.627 54.363 54.840 0.251 0.000 0.839 849 L CB 0.526 42.729 42.059 0.239 0.000 1.221 849 L HN 0.201 nan 8.230 nan 0.000 0.431 850 K N 4.094 124.573 120.400 0.131 0.000 2.316 850 K HA 0.192 4.512 4.320 0.001 0.000 0.289 850 K C -0.647 176.029 176.600 0.127 0.000 1.070 850 K CA -0.499 55.855 56.287 0.112 0.000 0.928 850 K CB 0.399 32.935 32.500 0.059 0.000 1.039 850 K HN 0.400 nan 8.250 nan 0.000 0.480 851 F N 3.400 123.358 119.950 0.015 0.000 2.578 851 F HA 0.222 4.749 4.527 0.001 0.000 0.376 851 F C 0.817 176.609 175.800 -0.014 0.000 1.085 851 F CA -0.209 57.792 58.000 0.001 0.000 1.260 851 F CB 0.471 39.472 39.000 0.002 0.000 1.095 851 F HN 0.487 nan 8.300 nan 0.000 0.573 852 L N 3.419 124.179 121.223 -0.771 0.000 2.519 852 L HA 0.221 4.562 4.340 0.001 0.000 0.194 852 L C -0.184 176.087 176.870 -0.997 0.000 1.072 852 L CA 0.114 54.555 54.840 -0.666 0.000 0.845 852 L CB -0.074 41.749 42.059 -0.393 0.000 1.138 852 L HN 0.731 nan 8.230 nan 0.000 0.487 853 Q N -1.801 117.328 119.800 -1.117 0.000 2.633 853 Q HA 0.290 4.630 4.340 0.001 0.000 0.289 853 Q C -1.447 174.392 176.000 -0.268 0.000 0.940 853 Q CA -0.886 54.479 55.803 -0.731 0.000 0.785 853 Q CB 1.289 29.855 28.738 -0.285 0.000 1.467 853 Q HN -0.165 nan 8.270 nan 0.000 0.401 854 Q N 1.203 121.073 119.800 0.116 0.000 2.313 854 Q HA 0.230 4.571 4.340 0.001 0.000 0.266 854 Q C 0.139 176.180 176.000 0.069 0.000 0.989 854 Q CA 0.355 56.259 55.803 0.167 0.000 0.890 854 Q CB 1.286 30.130 28.738 0.177 0.000 1.200 854 Q HN 0.758 nan 8.270 nan 0.000 0.396 855 L N 0.723 121.988 121.223 0.070 0.000 2.286 855 L HA 0.297 4.638 4.340 0.001 0.000 0.203 855 L C 1.043 177.948 176.870 0.059 0.000 1.068 855 L CA 0.605 55.487 54.840 0.069 0.000 0.811 855 L CB 0.379 42.494 42.059 0.094 0.000 0.989 855 L HN 0.776 nan 8.230 nan 0.000 0.467 856 G N -0.086 108.745 108.800 0.051 0.000 2.320 856 G HA2 0.259 4.219 3.960 0.001 0.000 0.297 856 G HA3 0.259 4.219 3.960 0.001 0.000 0.297 856 G C -2.061 172.846 174.900 0.012 0.000 1.344 856 G CA -0.902 44.216 45.100 0.029 0.000 0.851 856 G HN -0.028 nan 8.290 nan 0.000 0.567 857 K N -0.067 120.324 120.400 -0.014 0.000 2.244 857 K HA 0.791 5.112 4.320 0.001 0.000 0.260 857 K C 0.580 177.145 176.600 -0.058 0.000 0.951 857 K CA -0.158 56.103 56.287 -0.044 0.000 0.826 857 K CB 1.799 34.258 32.500 -0.069 0.000 1.108 857 K HN 0.956 nan 8.250 nan 0.000 0.433 858 G N 1.035 109.798 108.800 -0.061 0.000 2.531 858 G HA2 0.066 4.027 3.960 0.001 0.000 0.281 858 G HA3 0.066 4.027 3.960 0.001 0.000 0.281 858 G C 0.254 175.082 174.900 -0.119 0.000 1.382 858 G CA -0.839 44.223 45.100 -0.064 0.000 1.045 858 G HN 0.642 nan 8.290 nan 0.000 0.533 859 N N -0.810 117.835 118.700 -0.091 0.000 2.058 859 N HA -0.154 4.587 4.740 0.001 0.000 0.200 859 N C -0.200 175.072 175.510 -0.397 0.000 1.033 859 N CA 1.499 54.468 53.050 -0.135 0.000 0.880 859 N CB -0.214 38.328 38.487 0.091 0.000 1.069 859 N HN 0.293 nan 8.380 nan 0.000 0.461 860 F N -0.329 119.498 119.950 -0.205 0.000 2.577 860 F HA 0.491 5.019 4.527 0.000 0.000 0.344 860 F C 0.768 176.386 175.800 -0.304 0.000 1.145 860 F CA -0.130 57.677 58.000 -0.321 0.000 0.996 860 F CB 1.895 40.496 39.000 -0.664 0.000 1.248 860 F HN 0.276 nan 8.300 nan 0.000 0.447 861 G N 1.768 110.480 108.800 -0.147 0.000 2.352 861 G HA2 0.318 4.279 3.960 0.001 0.000 0.324 861 G HA3 0.318 4.279 3.960 0.001 0.000 0.324 861 G C -1.164 173.664 174.900 -0.120 0.000 1.249 861 G CA -0.525 44.478 45.100 -0.161 0.000 1.053 861 G HN 1.118 nan 8.290 nan 0.000 0.492 862 S N -2.144 113.498 115.700 -0.096 0.000 2.618 862 S HA 0.844 5.314 4.470 0.001 0.000 0.277 862 S C -1.085 173.511 174.600 -0.008 0.000 1.138 862 S CA -0.227 57.947 58.200 -0.044 0.000 0.844 862 S CB 2.177 65.360 63.200 -0.027 0.000 1.127 862 S HN 1.810 nan 8.310 nan 0.000 0.474 863 V N 1.238 121.167 119.914 0.027 0.000 2.588 863 V HA 0.593 4.713 4.120 0.001 0.000 0.304 863 V C -0.602 175.541 176.094 0.081 0.000 1.042 863 V CA -0.533 61.801 62.300 0.058 0.000 0.877 863 V CB 1.453 33.315 31.823 0.065 0.000 0.996 863 V HN 0.982 nan 8.190 nan 0.000 0.425 864 E N 3.415 123.672 120.200 0.096 0.000 2.277 864 E HA 0.547 4.897 4.350 0.001 0.000 0.266 864 E C -0.869 175.752 176.600 0.036 0.000 0.901 864 E CA -0.919 55.548 56.400 0.112 0.000 0.782 864 E CB 2.906 32.740 29.700 0.223 0.000 1.228 864 E HN 0.610 nan 8.360 nan 0.000 0.424 865 M N 2.061 121.618 119.600 -0.073 0.000 2.188 865 M HA 0.375 4.855 4.480 0.001 0.000 0.357 865 M C -1.420 174.763 176.300 -0.197 0.000 1.204 865 M CA -0.100 55.081 55.300 -0.199 0.000 1.095 865 M CB 0.385 32.766 32.600 -0.366 0.000 1.604 865 M HN 0.614 nan 8.290 nan 0.000 0.464 866 C N 3.361 122.583 119.300 -0.130 0.000 2.994 866 C HA 0.570 5.031 4.460 0.001 0.000 0.305 866 C C -0.465 174.509 174.990 -0.026 0.000 1.251 866 C CA -0.997 57.994 59.018 -0.046 0.000 1.478 866 C CB 2.416 30.199 27.740 0.071 0.000 1.922 866 C HN 0.955 nan 8.230 nan 0.000 0.472 867 R N 0.982 121.486 120.500 0.008 0.000 2.294 867 R HA 0.401 4.742 4.340 0.001 0.000 0.319 867 R C -1.534 174.849 176.300 0.138 0.000 0.984 867 R CA -0.300 55.825 56.100 0.043 0.000 0.861 867 R CB 0.558 30.854 30.300 -0.006 0.000 1.104 867 R HN 0.788 nan 8.270 nan 0.000 0.451 868 Y N 3.866 124.208 120.300 0.069 0.000 2.504 868 Y HA 0.192 4.743 4.550 0.000 0.000 0.351 868 Y C -0.956 174.970 175.900 0.043 0.000 0.988 868 Y CA -0.482 57.683 58.100 0.109 0.000 1.239 868 Y CB 0.811 39.395 38.460 0.206 0.000 1.128 868 Y HN 0.616 nan 8.280 nan 0.000 0.525 869 D N 8.825 128.951 120.400 -0.457 0.000 2.443 869 D HA 0.280 4.920 4.640 0.001 0.000 0.281 869 D C -1.933 174.061 176.300 -0.509 0.000 1.210 869 D CA -1.886 51.902 54.000 -0.354 0.000 0.875 869 D CB 1.110 41.820 40.800 -0.149 0.000 1.125 869 D HN 0.304 nan 8.370 nan 0.000 0.503 870 P HA -0.097 nan 4.420 nan 0.000 0.208 870 P C 0.780 177.795 177.300 -0.474 0.000 1.195 870 P CA 0.584 63.194 63.100 -0.817 0.000 0.927 870 P CB -0.178 31.155 31.700 -0.611 0.000 0.778 871 L N -1.817 119.228 121.223 -0.297 0.000 2.617 871 L HA 0.406 4.746 4.340 0.001 0.000 0.282 871 L C 1.112 177.896 176.870 -0.143 0.000 1.174 871 L CA -0.343 54.389 54.840 -0.180 0.000 1.016 871 L CB -1.415 40.568 42.059 -0.127 0.000 1.337 871 L HN -0.074 nan 8.230 nan 0.000 0.460 872 Q N 1.502 121.230 119.800 -0.121 0.000 2.177 872 Q HA 0.003 4.343 4.340 0.001 0.000 0.148 872 Q C 0.067 176.032 176.000 -0.058 0.000 0.817 872 Q CA 0.973 56.727 55.803 -0.082 0.000 1.023 872 Q CB -1.441 27.270 28.738 -0.045 0.000 1.514 872 Q HN 0.871 nan 8.270 nan 0.000 0.352 873 D N -0.043 120.319 120.400 -0.064 0.000 2.252 873 D HA 0.150 4.790 4.640 0.001 0.000 0.289 873 D C 0.359 176.635 176.300 -0.041 0.000 1.161 873 D CA -0.494 53.479 54.000 -0.045 0.000 1.060 873 D CB 0.411 41.185 40.800 -0.044 0.000 1.143 873 D HN 0.401 nan 8.370 nan 0.000 0.519 874 N N -0.549 118.130 118.700 -0.034 0.000 2.497 874 N HA 0.068 4.808 4.740 0.001 0.000 0.284 874 N C 0.193 175.685 175.510 -0.030 0.000 1.459 874 N CA 0.154 53.185 53.050 -0.032 0.000 0.899 874 N CB 0.802 39.275 38.487 -0.025 0.000 1.316 874 N HN 0.314 nan 8.380 nan 0.000 0.500 875 T N -3.603 110.929 114.554 -0.036 0.000 3.037 875 T HA 0.126 4.476 4.350 0.001 0.000 0.251 875 T C 1.213 175.900 174.700 -0.023 0.000 1.079 875 T CA -0.238 61.845 62.100 -0.028 0.000 1.067 875 T CB 0.355 69.204 68.868 -0.032 0.000 0.948 875 T HN 0.073 nan 8.240 nan 0.000 0.496 876 G N 1.171 109.950 108.800 -0.035 0.000 2.554 876 G HA2 0.313 4.273 3.960 0.001 0.000 0.238 876 G HA3 0.313 4.273 3.960 0.001 0.000 0.238 876 G C -0.433 174.483 174.900 0.026 0.000 1.259 876 G CA -0.560 44.530 45.100 -0.016 0.000 0.843 876 G HN 0.572 nan 8.290 nan 0.000 0.582 877 E N -0.168 120.076 120.200 0.072 0.000 2.392 877 E HA 0.227 4.577 4.350 0.001 0.000 0.264 877 E C -0.072 176.581 176.600 0.090 0.000 1.024 877 E CA -0.517 55.936 56.400 0.088 0.000 0.903 877 E CB 0.781 30.553 29.700 0.120 0.000 0.963 877 E HN 0.132 nan 8.360 nan 0.000 0.432 878 V N 5.505 125.450 119.914 0.052 0.000 2.530 878 V HA 0.241 4.362 4.120 0.001 0.000 0.282 878 V C 0.105 176.226 176.094 0.046 0.000 1.048 878 V CA -0.185 62.110 62.300 -0.009 0.000 0.997 878 V CB 0.850 32.601 31.823 -0.120 0.000 0.987 878 V HN 0.545 nan 8.190 nan 0.000 0.477 879 V N 2.406 122.334 119.914 0.023 0.000 3.102 879 V HA 1.016 5.137 4.120 0.001 0.000 0.312 879 V C -0.128 175.993 176.094 0.044 0.000 1.135 879 V CA -1.041 61.300 62.300 0.069 0.000 1.022 879 V CB 1.928 33.784 31.823 0.056 0.000 1.056 879 V HN 0.976 nan 8.190 nan 0.000 0.436 880 A N 1.681 124.559 122.820 0.097 0.000 2.301 880 A HA 0.844 5.164 4.320 0.001 0.000 0.312 880 A C -0.574 177.035 177.584 0.042 0.000 1.182 880 A CA -0.625 51.474 52.037 0.102 0.000 0.826 880 A CB 1.246 20.349 19.000 0.171 0.000 1.134 880 A HN 1.402 nan 8.150 nan 0.000 0.501 881 V N 3.205 123.150 119.914 0.051 0.000 2.443 881 V HA 0.375 4.496 4.120 0.001 0.000 0.293 881 V C -0.020 176.121 176.094 0.078 0.000 1.021 881 V CA -0.591 61.736 62.300 0.045 0.000 0.848 881 V CB 1.447 33.303 31.823 0.054 0.000 0.998 881 V HN 0.936 nan 8.190 nan 0.000 0.424 882 K N 5.639 126.105 120.400 0.110 0.000 2.182 882 K HA 0.719 5.039 4.320 0.001 0.000 0.262 882 K C -0.565 176.131 176.600 0.161 0.000 0.957 882 K CA -0.662 55.706 56.287 0.135 0.000 0.842 882 K CB 1.367 33.992 32.500 0.208 0.000 1.099 882 K HN 0.831 nan 8.250 nan 0.000 0.438 883 K N 0.688 121.073 120.400 -0.025 0.000 2.495 883 K HA 0.585 4.905 4.320 0.001 0.000 0.268 883 K C -0.931 175.445 176.600 -0.374 0.000 1.008 883 K CA -1.069 55.129 56.287 -0.148 0.000 0.882 883 K CB 0.955 33.443 32.500 -0.020 0.000 1.443 883 K HN 0.322 nan 8.250 nan 0.000 0.447 884 L N 0.601 121.572 121.223 -0.420 0.000 2.371 884 L HA 0.646 4.986 4.340 0.001 0.000 0.272 884 L C 0.639 177.414 176.870 -0.159 0.000 1.124 884 L CA 0.200 54.833 54.840 -0.345 0.000 0.816 884 L CB -0.352 41.540 42.059 -0.277 0.000 1.129 884 L HN 0.993 nan 8.230 nan 0.000 0.448 892 L N 1.799 123.101 121.223 0.131 0.000 2.141 892 L HA -0.021 4.320 4.340 0.001 0.000 0.209 892 L C 2.559 179.519 176.870 0.149 0.000 1.094 892 L CA 1.832 56.773 54.840 0.170 0.000 0.763 892 L CB -0.266 41.866 42.059 0.120 0.000 0.908 892 L HN -0.016 nan 8.230 nan 0.000 0.437 893 R N 0.206 120.748 120.500 0.069 0.000 2.066 893 R HA -0.141 4.199 4.340 0.001 0.000 0.232 893 R C 1.811 178.133 176.300 0.037 0.000 1.131 893 R CA 2.004 58.121 56.100 0.029 0.000 0.955 893 R CB -1.026 29.265 30.300 -0.013 0.000 0.851 893 R HN 0.394 nan 8.270 nan 0.000 0.432 894 D N -0.195 120.239 120.400 0.056 0.000 2.097 894 D HA -0.163 4.477 4.640 0.001 0.000 0.195 894 D C 1.643 178.027 176.300 0.141 0.000 0.989 894 D CA 1.221 55.263 54.000 0.071 0.000 0.827 894 D CB -0.478 40.375 40.800 0.087 0.000 0.966 894 D HN 0.187 nan 8.370 nan 0.000 0.456 895 F N 1.971 121.935 119.950 0.023 0.000 2.126 895 F HA -0.157 4.370 4.527 0.001 0.000 0.299 895 F C 2.138 177.939 175.800 0.003 0.000 1.096 895 F CA 1.389 59.401 58.000 0.020 0.000 1.255 895 F CB -0.263 38.756 39.000 0.032 0.000 0.997 895 F HN -0.037 nan 8.300 nan 0.000 0.479 896 E N -0.444 119.730 120.200 -0.042 0.000 2.110 896 E HA -0.219 4.132 4.350 0.001 0.000 0.193 896 E C 2.361 178.875 176.600 -0.144 0.000 0.988 896 E CA 1.086 57.397 56.400 -0.149 0.000 0.804 896 E CB -0.137 29.526 29.700 -0.061 0.000 0.745 896 E HN 0.387 nan 8.360 nan 0.000 0.458 897 R N 0.653 121.100 120.500 -0.089 0.000 2.115 897 R HA -0.115 4.225 4.340 0.001 0.000 0.226 897 R C 2.318 178.531 176.300 -0.144 0.000 1.100 897 R CA 1.120 57.157 56.100 -0.107 0.000 0.980 897 R CB -0.042 30.211 30.300 -0.078 0.000 0.875 897 R HN 0.199 nan 8.270 nan 0.000 0.445 898 E N 1.010 121.145 120.200 -0.108 0.000 2.085 898 E HA -0.222 4.128 4.350 0.001 0.000 0.194 898 E C 1.758 178.254 176.600 -0.174 0.000 0.994 898 E CA 1.331 57.672 56.400 -0.099 0.000 0.801 898 E CB -0.048 29.672 29.700 0.033 0.000 0.743 898 E HN 0.302 nan 8.360 nan 0.000 0.453 899 I N 1.218 121.640 120.570 -0.247 0.000 2.179 899 I HA -0.243 3.927 4.170 0.001 0.000 0.242 899 I C 2.458 178.401 176.117 -0.290 0.000 1.088 899 I CA 1.066 62.215 61.300 -0.252 0.000 1.357 899 I CB -0.249 37.570 38.000 -0.301 0.000 1.051 899 I HN 0.100 nan 8.210 nan 0.000 0.409 900 E N 0.710 120.757 120.200 -0.255 0.000 2.106 900 E HA -0.156 4.195 4.350 0.001 0.000 0.192 900 E C 2.334 178.773 176.600 -0.269 0.000 0.984 900 E CA 1.065 57.315 56.400 -0.250 0.000 0.806 900 E CB -0.165 29.433 29.700 -0.170 0.000 0.750 900 E HN 0.471 nan 8.360 nan 0.000 0.458 901 I N 0.725 121.109 120.570 -0.309 0.000 2.091 901 I HA -0.291 3.880 4.170 0.001 0.000 0.239 901 I C 2.522 178.414 176.117 -0.375 0.000 1.061 901 I CA 1.069 62.105 61.300 -0.439 0.000 1.317 901 I CB -0.718 36.963 38.000 -0.532 0.000 1.031 901 I HN 0.160 nan 8.210 nan 0.000 0.401 902 L N 1.255 122.248 121.223 -0.384 0.000 2.083 902 L HA -0.200 4.141 4.340 0.001 0.000 0.209 902 L C 2.532 179.209 176.870 -0.322 0.000 1.083 902 L CA 1.851 56.464 54.840 -0.378 0.000 0.752 902 L CB -0.823 41.100 42.059 -0.227 0.000 0.899 902 L HN 0.166 nan 8.230 nan 0.000 0.433 903 K N -0.913 119.165 120.400 -0.538 0.000 2.209 903 K HA -0.130 4.191 4.320 0.001 0.000 0.204 903 K C 1.962 178.386 176.600 -0.294 0.000 1.048 903 K CA 1.362 57.213 56.287 -0.727 0.000 0.940 903 K CB -0.154 31.695 32.500 -1.084 0.000 0.729 903 K HN 0.522 nan 8.250 nan 0.000 0.451 904 S N 0.048 115.639 115.700 -0.181 0.000 2.561 904 S HA 0.062 4.532 4.470 0.001 0.000 0.225 904 S C 0.582 175.213 174.600 0.053 0.000 0.977 904 S CA -0.171 58.008 58.200 -0.035 0.000 0.926 904 S CB -0.193 63.036 63.200 0.048 0.000 0.769 904 S HN 0.185 nan 8.310 nan 0.000 0.533 905 L N 3.044 124.290 121.223 0.039 0.000 2.265 905 L HA 0.439 4.780 4.340 0.001 0.000 0.289 905 L C -0.482 176.482 176.870 0.158 0.000 1.033 905 L CA -0.536 54.414 54.840 0.183 0.000 0.814 905 L CB 1.254 43.355 42.059 0.071 0.000 1.203 905 L HN 0.319 nan 8.230 nan 0.000 0.423 906 Q N 4.595 124.515 119.800 0.200 0.000 2.347 906 Q HA 0.472 4.813 4.340 0.001 0.000 0.265 906 Q C -1.196 174.718 176.000 -0.143 0.000 1.024 906 Q CA -0.531 55.298 55.803 0.043 0.000 0.731 906 Q CB 2.434 31.196 28.738 0.039 0.000 1.245 906 Q HN 0.609 nan 8.270 nan 0.000 0.472 907 H N 2.161 121.082 119.070 -0.247 0.000 3.094 907 H HA 0.113 4.670 4.556 0.001 0.000 0.346 907 H C -0.564 174.675 175.328 -0.149 0.000 1.238 907 H CA -0.314 55.520 56.048 -0.356 0.000 1.209 907 H CB 2.075 31.476 29.762 -0.602 0.000 1.911 907 H HN 0.438 nan 8.280 nan 0.000 0.540 908 D N 1.926 122.086 120.400 -0.400 0.000 2.218 908 D HA -0.108 4.532 4.640 0.001 0.000 0.204 908 D C 0.383 176.703 176.300 0.034 0.000 0.976 908 D CA 1.220 55.120 54.000 -0.166 0.000 0.853 908 D CB 0.152 40.812 40.800 -0.232 0.000 0.939 908 D HN 0.496 nan 8.370 nan 0.000 0.481 909 N N -0.546 118.321 118.700 0.279 0.000 2.321 909 N HA 0.265 5.005 4.740 0.001 0.000 0.242 909 N C -0.453 175.185 175.510 0.213 0.000 1.141 909 N CA -0.053 53.134 53.050 0.229 0.000 0.864 909 N CB 1.063 39.683 38.487 0.222 0.000 1.100 909 N HN 0.057 nan 8.380 nan 0.000 0.510 910 I N 0.449 121.154 120.570 0.225 0.000 2.499 910 I HA 0.185 4.355 4.170 0.001 0.000 0.288 910 I C -0.256 175.976 176.117 0.192 0.000 1.048 910 I CA -1.131 60.321 61.300 0.253 0.000 1.062 910 I CB 2.302 40.457 38.000 0.259 0.000 1.238 910 I HN -0.168 nan 8.210 nan 0.000 0.426 911 V N 6.677 126.729 119.914 0.229 0.000 2.617 911 V HA -0.005 4.115 4.120 0.001 0.000 0.304 911 V C 0.187 176.361 176.094 0.135 0.000 1.040 911 V CA 0.288 62.686 62.300 0.164 0.000 1.149 911 V CB 0.490 32.422 31.823 0.182 0.000 0.914 911 V HN 0.549 nan 8.190 nan 0.000 0.487 912 K N 6.259 126.718 120.400 0.097 0.000 2.339 912 K HA 0.201 4.521 4.320 0.001 0.000 0.286 912 K C -0.510 176.153 176.600 0.105 0.000 1.050 912 K CA 0.077 56.421 56.287 0.095 0.000 0.956 912 K CB 0.261 32.801 32.500 0.068 0.000 0.990 912 K HN 0.661 nan 8.250 nan 0.000 0.475 913 Y N 2.546 122.835 120.300 -0.019 0.000 2.442 913 Y HA -0.046 4.504 4.550 0.000 0.000 0.330 913 Y C 0.720 176.592 175.900 -0.047 0.000 1.129 913 Y CA 0.741 58.811 58.100 -0.050 0.000 1.365 913 Y CB 0.688 39.108 38.460 -0.068 0.000 1.233 913 Y HN 0.607 nan 8.280 nan 0.000 0.529 914 K N 3.908 123.930 120.400 -0.630 0.000 2.273 914 K HA 0.443 4.763 4.320 0.001 0.000 0.206 914 K C 0.455 176.497 176.600 -0.931 0.000 1.072 914 K CA 0.457 56.407 56.287 -0.562 0.000 0.953 914 K CB 0.578 32.844 32.500 -0.390 0.000 1.043 914 K HN 0.897 nan 8.250 nan 0.000 0.477 915 G N 0.402 108.387 108.800 -1.358 0.000 2.348 915 G HA2 0.365 4.325 3.960 0.001 0.000 0.296 915 G HA3 0.365 4.325 3.960 0.001 0.000 0.296 915 G C -1.694 172.782 174.900 -0.708 0.000 1.258 915 G CA -0.302 44.208 45.100 -0.983 0.000 0.868 915 G HN 0.079 nan 8.290 nan 0.000 0.488 916 V N -2.832 116.885 119.914 -0.328 0.000 3.160 916 V HA 0.919 5.039 4.120 0.001 0.000 0.310 916 V C 0.301 176.357 176.094 -0.063 0.000 1.181 916 V CA -0.209 61.989 62.300 -0.170 0.000 1.047 916 V CB 1.056 32.854 31.823 -0.041 0.000 1.068 916 V HN 2.345 nan 8.190 nan 0.000 0.441 925 L N 3.838 125.134 121.223 0.123 0.000 2.628 925 L HA 0.156 4.497 4.340 0.001 0.000 0.274 925 L C -0.343 176.682 176.870 0.258 0.000 1.209 925 L CA 1.094 56.036 54.840 0.171 0.000 0.930 925 L CB -0.196 41.985 42.059 0.203 0.000 1.183 925 L HN 0.151 nan 8.230 nan 0.000 0.492 926 K N 4.999 125.502 120.400 0.172 0.000 2.324 926 K HA 0.513 4.834 4.320 0.001 0.000 0.253 926 K C -1.295 175.361 176.600 0.094 0.000 0.932 926 K CA -0.922 55.471 56.287 0.178 0.000 0.799 926 K CB 2.056 34.609 32.500 0.089 0.000 1.154 926 K HN 0.425 nan 8.250 nan 0.000 0.425 927 L N 4.389 125.711 121.223 0.164 0.000 2.264 927 L HA 0.406 4.747 4.340 0.001 0.000 0.289 927 L C -1.091 175.729 176.870 -0.082 0.000 1.044 927 L CA -0.326 54.515 54.840 0.002 0.000 0.807 927 L CB 0.585 42.680 42.059 0.060 0.000 1.192 927 L HN 0.471 nan 8.230 nan 0.000 0.425 928 I N 6.451 126.841 120.570 -0.300 0.000 2.321 928 I HA 0.425 4.596 4.170 0.001 0.000 0.291 928 I C 0.007 175.907 176.117 -0.362 0.000 0.998 928 I CA -0.229 60.834 61.300 -0.396 0.000 1.227 928 I CB 0.997 38.506 38.000 -0.820 0.000 1.368 928 I HN 0.747 nan 8.210 nan 0.000 0.466 929 M N 4.392 123.893 119.600 -0.166 0.000 2.690 929 M HA 0.365 4.845 4.480 0.001 0.000 0.302 929 M C -0.059 176.234 176.300 -0.011 0.000 1.234 929 M CA -0.847 54.409 55.300 -0.072 0.000 0.853 929 M CB 2.735 35.354 32.600 0.031 0.000 1.748 929 M HN 0.547 nan 8.290 nan 0.000 0.469 930 E N 0.685 120.899 120.200 0.024 0.000 2.415 930 E HA -0.010 4.340 4.350 0.001 0.000 0.262 930 E C -1.454 175.216 176.600 0.117 0.000 1.038 930 E CA -0.179 56.262 56.400 0.068 0.000 0.921 930 E CB 0.538 30.271 29.700 0.055 0.000 0.950 930 E HN 0.522 nan 8.360 nan 0.000 0.438 931 Y N 3.601 123.908 120.300 0.012 0.000 2.350 931 Y HA 0.311 4.861 4.550 0.001 0.000 0.340 931 Y C -1.094 174.813 175.900 0.012 0.000 1.006 931 Y CA -0.970 57.136 58.100 0.009 0.000 1.166 931 Y CB 0.623 39.083 38.460 -0.000 0.000 1.168 931 Y HN 0.473 nan 8.280 nan 0.000 0.502 932 L N 9.833 130.746 121.223 -0.518 0.000 2.265 932 L HA 0.358 4.698 4.340 0.001 0.000 0.289 932 L C -1.553 174.889 176.870 -0.714 0.000 1.033 932 L CA -1.754 52.832 54.840 -0.424 0.000 0.814 932 L CB 1.701 43.646 42.059 -0.190 0.000 1.203 932 L HN 0.584 nan 8.230 nan 0.000 0.423 933 P HA -0.082 nan 4.420 nan 0.000 0.241 933 P C 0.566 177.592 177.300 -0.457 0.000 1.191 933 P CA 0.866 63.583 63.100 -0.638 0.000 0.771 933 P CB 0.182 31.631 31.700 -0.418 0.000 0.929 934 Y N 0.069 120.258 120.300 -0.185 0.000 2.485 934 Y HA 0.392 4.942 4.550 0.001 0.000 0.260 934 Y C 1.780 177.666 175.900 -0.022 0.000 1.173 934 Y CA 0.529 58.591 58.100 -0.063 0.000 1.252 934 Y CB -0.195 38.166 38.460 -0.163 0.000 1.123 934 Y HN 0.044 nan 8.280 nan 0.000 0.524 935 G N 0.572 109.381 108.800 0.016 0.000 2.698 935 G HA2 -0.268 3.692 3.960 0.001 0.000 0.233 935 G HA3 -0.268 3.692 3.960 0.001 0.000 0.233 935 G C 0.032 174.944 174.900 0.019 0.000 1.352 935 G CA -0.394 44.727 45.100 0.035 0.000 0.879 935 G HN 0.587 nan 8.290 nan 0.000 0.567 936 S N -0.770 114.954 115.700 0.040 0.000 2.579 936 S HA 0.394 4.864 4.470 0.001 0.000 0.275 936 S C 1.538 176.153 174.600 0.026 0.000 1.345 936 S CA 0.374 58.582 58.200 0.013 0.000 1.031 936 S CB 1.503 64.716 63.200 0.023 0.000 0.892 936 S HN 1.895 nan 8.310 nan 0.000 0.529 937 L N 1.925 123.123 121.223 -0.041 0.000 2.083 937 L HA 0.036 4.377 4.340 0.001 0.000 0.209 937 L C 2.713 179.608 176.870 0.042 0.000 1.083 937 L CA 1.776 56.576 54.840 -0.066 0.000 0.752 937 L CB -1.023 40.930 42.059 -0.176 0.000 0.899 937 L HN 0.952 nan 8.230 nan 0.000 0.433 938 R N -0.609 119.917 120.500 0.045 0.000 2.083 938 R HA -0.183 4.157 4.340 0.001 0.000 0.237 938 R C 1.844 178.199 176.300 0.093 0.000 1.137 938 R CA 2.051 58.194 56.100 0.072 0.000 0.951 938 R CB -0.235 30.106 30.300 0.069 0.000 0.851 938 R HN 0.424 nan 8.270 nan 0.000 0.434 939 D N -0.747 119.714 120.400 0.103 0.000 2.103 939 D HA -0.170 4.471 4.640 0.001 0.000 0.199 939 D C 1.626 178.021 176.300 0.159 0.000 0.978 939 D CA 1.040 55.107 54.000 0.113 0.000 0.829 939 D CB -0.539 40.325 40.800 0.107 0.000 0.981 939 D HN 0.257 nan 8.370 nan 0.000 0.464 940 Y N 1.286 121.635 120.300 0.081 0.000 2.128 940 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 940 Y C 2.179 178.184 175.900 0.175 0.000 1.154 940 Y CA 1.188 59.382 58.100 0.157 0.000 1.149 940 Y CB -0.358 38.144 38.460 0.069 0.000 0.976 940 Y HN -0.089 nan 8.280 nan 0.000 0.505 941 L N 0.648 121.984 121.223 0.189 0.000 2.083 941 L HA -0.233 4.108 4.340 0.001 0.000 0.209 941 L C 2.268 179.194 176.870 0.094 0.000 1.083 941 L CA 1.846 56.762 54.840 0.128 0.000 0.752 941 L CB -0.841 41.282 42.059 0.106 0.000 0.899 941 L HN 0.353 nan 8.230 nan 0.000 0.433 942 Q N -1.348 118.496 119.800 0.072 0.000 2.079 942 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 942 Q C 2.199 178.183 176.000 -0.026 0.000 0.974 942 Q CA 1.478 57.308 55.803 0.045 0.000 0.840 942 Q CB -0.238 28.526 28.738 0.043 0.000 0.898 942 Q HN 0.652 nan 8.270 nan 0.000 0.430 943 A N 0.160 122.930 122.820 -0.084 0.000 1.968 943 A HA -0.115 4.205 4.320 0.001 0.000 0.217 943 A C 1.182 178.494 177.584 -0.454 0.000 1.169 943 A CA 0.962 52.844 52.037 -0.258 0.000 0.638 943 A CB -0.098 18.731 19.000 -0.284 0.000 0.812 943 A HN 0.343 nan 8.150 nan 0.000 0.446 944 H N -1.541 117.405 119.070 -0.207 0.000 2.512 944 H HA 0.424 4.980 4.556 0.001 0.000 0.276 944 H C 1.814 177.083 175.328 -0.098 0.000 1.126 944 H CA 0.406 56.319 56.048 -0.224 0.000 1.060 944 H CB 0.162 29.622 29.762 -0.504 0.000 1.646 944 H HN 0.504 nan 8.280 nan 0.000 0.571 945 A N 1.205 124.054 122.820 0.047 0.000 1.986 945 A HA -0.242 4.078 4.320 0.001 0.000 0.220 945 A C 2.092 179.688 177.584 0.020 0.000 1.171 945 A CA 1.761 53.872 52.037 0.124 0.000 0.640 945 A CB -0.026 19.023 19.000 0.082 0.000 0.811 945 A HN 0.322 nan 8.150 nan 0.000 0.451 946 E N -0.408 119.778 120.200 -0.023 0.000 2.110 946 E HA -0.076 4.275 4.350 0.001 0.000 0.193 946 E C 2.191 178.783 176.600 -0.014 0.000 0.988 946 E CA 1.945 58.318 56.400 -0.045 0.000 0.804 946 E CB -0.549 29.127 29.700 -0.040 0.000 0.745 946 E HN 0.618 nan 8.360 nan 0.000 0.458 947 R N 0.863 121.381 120.500 0.029 0.000 2.317 947 R HA 0.344 4.685 4.340 0.001 0.000 0.208 947 R C 0.760 177.092 176.300 0.053 0.000 0.914 947 R CA 0.289 56.410 56.100 0.036 0.000 1.060 947 R CB -0.662 29.668 30.300 0.050 0.000 1.015 947 R HN 0.149 nan 8.270 nan 0.000 0.498 948 I N 2.710 123.341 120.570 0.101 0.000 2.328 948 I HA 0.236 4.406 4.170 0.001 0.000 0.287 948 I C -0.865 175.355 176.117 0.170 0.000 1.012 948 I CA -1.040 60.349 61.300 0.147 0.000 1.195 948 I CB 1.627 39.776 38.000 0.248 0.000 1.350 948 I HN 0.443 nan 8.210 nan 0.000 0.464 949 D N 3.367 123.810 120.400 0.071 0.000 2.549 949 D HA 0.168 4.808 4.640 0.001 0.000 0.270 949 D C 0.806 177.172 176.300 0.109 0.000 1.181 949 D CA -0.284 53.750 54.000 0.057 0.000 1.070 949 D CB 0.466 41.255 40.800 -0.017 0.000 1.154 949 D HN 0.448 nan 8.370 nan 0.000 0.602 950 H N -1.150 117.931 119.070 0.018 0.000 2.423 950 H HA 0.062 4.618 4.556 0.000 0.000 0.297 950 H C 1.853 177.171 175.328 -0.017 0.000 1.075 950 H CA 0.460 56.504 56.048 -0.007 0.000 1.342 950 H CB 0.177 30.035 29.762 0.160 0.000 1.395 950 H HN 0.239 nan 8.280 nan 0.000 0.530 951 I N 0.856 121.493 120.570 0.110 0.000 2.208 951 I HA -0.264 3.906 4.170 0.001 0.000 0.245 951 I C 2.524 178.599 176.117 -0.070 0.000 1.097 951 I CA 1.165 62.484 61.300 0.033 0.000 1.363 951 I CB -0.062 37.949 38.000 0.018 0.000 1.051 951 I HN 0.095 nan 8.210 nan 0.000 0.413 952 K N 1.437 121.754 120.400 -0.138 0.000 2.057 952 K HA -0.122 4.199 4.320 0.001 0.000 0.207 952 K C 1.954 178.176 176.600 -0.629 0.000 1.049 952 K CA 1.552 57.629 56.287 -0.350 0.000 0.931 952 K CB -0.471 31.849 32.500 -0.300 0.000 0.714 952 K HN 0.225 nan 8.250 nan 0.000 0.440 953 L N 0.231 121.200 121.223 -0.423 0.000 2.042 953 L HA -0.199 4.142 4.340 0.001 0.000 0.210 953 L C 2.238 179.013 176.870 -0.158 0.000 1.076 953 L CA 1.261 55.876 54.840 -0.374 0.000 0.749 953 L CB -0.438 41.286 42.059 -0.559 0.000 0.893 953 L HN 0.203 nan 8.230 nan 0.000 0.432 954 L N -0.911 120.277 121.223 -0.058 0.000 2.217 954 L HA -0.173 4.167 4.340 0.001 0.000 0.211 954 L C 2.610 179.496 176.870 0.026 0.000 1.107 954 L CA 0.693 55.572 54.840 0.065 0.000 0.783 954 L CB -0.415 41.709 42.059 0.109 0.000 0.919 954 L HN 0.377 nan 8.230 nan 0.000 0.442 955 Q N 0.100 119.850 119.800 -0.083 0.000 2.050 955 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 955 Q C 2.253 178.282 176.000 0.048 0.000 0.980 955 Q CA 1.960 57.728 55.803 -0.057 0.000 0.840 955 Q CB -0.222 28.431 28.738 -0.141 0.000 0.898 955 Q HN 0.532 nan 8.270 nan 0.000 0.424 956 Y N -0.129 120.190 120.300 0.031 0.000 2.165 956 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 956 Y C 2.665 178.617 175.900 0.086 0.000 1.155 956 Y CA 0.979 59.098 58.100 0.032 0.000 1.164 956 Y CB -0.360 38.103 38.460 0.006 0.000 0.978 956 Y HN 0.191 nan 8.280 nan 0.000 0.513 957 T N -0.395 114.323 114.554 0.273 0.000 2.652 957 T HA -0.259 4.091 4.350 0.001 0.000 0.267 957 T C 2.157 177.044 174.700 0.312 0.000 1.039 957 T CA 1.898 64.187 62.100 0.315 0.000 1.153 957 T CB -0.580 68.463 68.868 0.291 0.000 0.863 957 T HN 0.515 nan 8.240 nan 0.000 0.428 958 S N 1.336 117.161 115.700 0.208 0.000 2.402 958 S HA -0.143 4.328 4.470 0.001 0.000 0.229 958 S C 2.051 176.726 174.600 0.124 0.000 1.021 958 S CA 1.001 59.292 58.200 0.151 0.000 0.974 958 S CB -0.465 62.798 63.200 0.106 0.000 0.800 958 S HN 0.555 nan 8.310 nan 0.000 0.484 959 Q N 0.546 120.428 119.800 0.136 0.000 2.079 959 Q HA 0.035 4.375 4.340 0.001 0.000 0.200 959 Q C 2.215 178.275 176.000 0.101 0.000 0.974 959 Q CA 1.719 57.594 55.803 0.120 0.000 0.840 959 Q CB -0.446 28.367 28.738 0.125 0.000 0.898 959 Q HN 0.624 nan 8.270 nan 0.000 0.430 960 I N 0.137 120.785 120.570 0.130 0.000 2.208 960 I HA -0.359 3.812 4.170 0.001 0.000 0.245 960 I C 2.358 178.455 176.117 -0.034 0.000 1.097 960 I CA 0.874 62.230 61.300 0.094 0.000 1.363 960 I CB -0.354 37.780 38.000 0.224 0.000 1.051 960 I HN 0.312 nan 8.210 nan 0.000 0.413 961 C N 0.470 119.760 119.300 -0.017 0.000 2.425 961 C HA -0.165 4.296 4.460 0.001 0.000 0.277 961 C C 2.769 177.654 174.990 -0.174 0.000 1.280 961 C CA 0.850 59.757 59.018 -0.185 0.000 1.744 961 C CB -0.938 26.754 27.740 -0.080 0.000 1.989 961 C HN 0.399 nan 8.230 nan 0.000 0.491 962 K N 0.824 121.196 120.400 -0.047 0.000 2.103 962 K HA 0.034 4.354 4.320 0.001 0.000 0.204 962 K C 2.139 178.653 176.600 -0.144 0.000 1.052 962 K CA 1.302 57.586 56.287 -0.005 0.000 0.945 962 K CB -0.645 31.927 32.500 0.120 0.000 0.722 962 K HN 0.514 nan 8.250 nan 0.000 0.443 963 G N 0.473 109.175 108.800 -0.164 0.000 2.418 963 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 963 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 963 G C 1.378 176.138 174.900 -0.233 0.000 1.158 963 G CA 0.793 45.731 45.100 -0.270 0.000 0.771 963 G HN 0.091 nan 8.290 nan 0.000 0.545 964 M N 0.420 119.799 119.600 -0.369 0.000 2.200 964 M HA 0.053 4.533 4.480 0.001 0.000 0.265 964 M C 2.226 178.279 176.300 -0.411 0.000 1.066 964 M CA 0.871 55.829 55.300 -0.568 0.000 1.127 964 M CB -1.069 30.641 32.600 -1.484 0.000 1.379 964 M HN 0.437 nan 8.290 nan 0.000 0.420 965 E N -0.413 119.602 120.200 -0.309 0.000 2.085 965 E HA -0.268 4.082 4.350 0.001 0.000 0.194 965 E C 2.039 178.621 176.600 -0.030 0.000 0.994 965 E CA 1.470 57.834 56.400 -0.061 0.000 0.801 965 E CB -0.208 29.499 29.700 0.013 0.000 0.743 965 E HN 0.501 nan 8.360 nan 0.000 0.453 966 Y N 1.044 121.225 120.300 -0.198 0.000 2.242 966 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 966 Y C 1.986 177.813 175.900 -0.120 0.000 1.137 966 Y CA 1.254 59.249 58.100 -0.174 0.000 1.181 966 Y CB -0.218 38.025 38.460 -0.362 0.000 0.989 966 Y HN 0.027 nan 8.280 nan 0.000 0.527 967 L N -0.413 120.709 121.223 -0.168 0.000 2.012 967 L HA -0.230 4.111 4.340 0.001 0.000 0.210 967 L C 2.643 179.419 176.870 -0.156 0.000 1.073 967 L CA 1.704 56.471 54.840 -0.122 0.000 0.748 967 L CB -1.390 40.731 42.059 0.103 0.000 0.891 967 L HN 0.468 nan 8.230 nan 0.000 0.431 968 G N -1.533 107.223 108.800 -0.074 0.000 2.450 968 G HA2 -0.298 3.663 3.960 0.001 0.000 0.220 968 G HA3 -0.298 3.663 3.960 0.001 0.000 0.220 968 G C 1.574 176.403 174.900 -0.118 0.000 1.130 968 G CA 1.318 46.400 45.100 -0.029 0.000 0.760 968 G HN 0.267 nan 8.290 nan 0.000 0.557 969 T N 0.247 114.690 114.554 -0.186 0.000 2.759 969 T HA -0.058 4.292 4.350 0.001 0.000 0.269 969 T C 2.012 176.518 174.700 -0.323 0.000 1.042 969 T CA 1.248 63.217 62.100 -0.219 0.000 1.140 969 T CB -0.117 68.616 68.868 -0.225 0.000 0.864 969 T HN 0.173 nan 8.240 nan 0.000 0.455 970 K N 0.642 120.735 120.400 -0.511 0.000 2.387 970 K HA 0.257 4.578 4.320 0.001 0.000 0.198 970 K C 0.465 176.636 176.600 -0.716 0.000 1.022 970 K CA -0.056 55.792 56.287 -0.732 0.000 1.128 970 K CB 0.189 31.979 32.500 -1.183 0.000 0.853 970 K HN 0.359 nan 8.250 nan 0.000 0.523 971 R N 0.285 120.573 120.500 -0.353 0.000 3.525 971 R HA -0.184 4.156 4.340 0.001 0.000 0.276 971 R C -0.863 175.446 176.300 0.016 0.000 1.116 971 R CA 0.606 56.624 56.100 -0.136 0.000 0.745 971 R CB -2.389 27.854 30.300 -0.096 0.000 1.185 971 R HN 0.319 nan 8.270 nan 0.000 0.454 972 Y N 0.289 120.583 120.300 -0.010 0.000 2.342 972 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 972 Y C 0.984 176.932 175.900 0.081 0.000 1.067 972 Y CA -1.576 56.539 58.100 0.024 0.000 1.128 972 Y CB 1.190 39.661 38.460 0.018 0.000 1.200 972 Y HN -0.076 nan 8.280 nan 0.000 0.464 973 I N 3.473 124.195 120.570 0.254 0.000 2.362 973 I HA 0.052 4.223 4.170 0.001 0.000 0.289 973 I C 0.948 177.188 176.117 0.205 0.000 0.994 973 I CA -0.436 61.001 61.300 0.227 0.000 1.158 973 I CB 1.012 39.129 38.000 0.195 0.000 1.315 973 I HN 0.854 nan 8.210 nan 0.000 0.451 974 H N 7.465 126.634 119.070 0.166 0.000 2.363 974 H HA 0.021 4.578 4.556 0.001 0.000 0.301 974 H C 0.648 176.016 175.328 0.067 0.000 1.074 974 H CA 1.679 57.796 56.048 0.115 0.000 1.354 974 H CB 0.601 30.415 29.762 0.086 0.000 1.397 974 H HN 0.612 nan 8.280 nan 0.000 0.516 975 R N -0.904 119.748 120.500 0.253 0.000 3.862 975 R HA -0.189 4.151 4.340 0.001 0.000 0.470 975 R C -0.269 176.214 176.300 0.305 0.000 0.879 975 R CA 1.419 57.625 56.100 0.177 0.000 1.508 975 R CB -1.487 28.693 30.300 -0.199 0.000 2.170 975 R HN 0.318 nan 8.270 nan 0.000 0.496 976 D N 0.173 120.817 120.400 0.405 0.000 2.908 976 D HA 0.167 4.808 4.640 0.001 0.000 0.361 976 D C -1.141 175.346 176.300 0.310 0.000 1.416 976 D CA -0.403 53.774 54.000 0.295 0.000 0.796 976 D CB 0.415 41.267 40.800 0.086 0.000 1.185 976 D HN -0.012 nan 8.370 nan 0.000 0.451 977 L N 1.782 123.186 121.223 0.302 0.000 2.456 977 L HA 0.602 4.942 4.340 0.001 0.000 0.277 977 L C -0.391 176.559 176.870 0.133 0.000 1.124 977 L CA 0.112 55.007 54.840 0.092 0.000 0.880 977 L CB -0.066 42.111 42.059 0.197 0.000 1.192 977 L HN 0.209 nan 8.230 nan 0.000 0.463 978 A N 2.474 125.290 122.820 -0.007 0.000 2.604 978 A HA 0.488 4.808 4.320 0.001 0.000 0.295 978 A C 0.785 178.377 177.584 0.014 0.000 1.067 978 A CA 0.076 52.084 52.037 -0.048 0.000 0.683 978 A CB 0.794 19.431 19.000 -0.605 0.000 1.281 978 A HN 0.747 nan 8.150 nan 0.000 0.407 979 T N -0.847 113.773 114.554 0.111 0.000 2.849 979 T HA -0.219 4.131 4.350 0.001 0.000 0.270 979 T C 1.531 176.236 174.700 0.009 0.000 1.066 979 T CA 1.699 63.838 62.100 0.065 0.000 1.130 979 T CB -0.538 68.389 68.868 0.099 0.000 0.864 979 T HN 0.866 nan 8.240 nan 0.000 0.481 980 R N 1.408 121.898 120.500 -0.017 0.000 2.241 980 R HA 0.052 4.393 4.340 0.001 0.000 0.224 980 R C 1.052 177.326 176.300 -0.044 0.000 1.101 980 R CA 1.273 57.353 56.100 -0.034 0.000 0.995 980 R CB -0.482 29.780 30.300 -0.063 0.000 0.870 980 R HN 0.323 nan 8.270 nan 0.000 0.463 981 N N 0.438 119.102 118.700 -0.059 0.000 2.214 981 N HA 0.189 4.929 4.740 0.001 0.000 0.214 981 N C -0.631 174.834 175.510 -0.075 0.000 1.132 981 N CA 0.070 53.084 53.050 -0.059 0.000 0.856 981 N CB 0.769 39.229 38.487 -0.045 0.000 1.020 981 N HN 0.132 nan 8.380 nan 0.000 0.509 982 I N 1.393 121.925 120.570 -0.064 0.000 2.441 982 I HA 0.389 4.559 4.170 0.001 0.000 0.295 982 I C 0.102 176.175 176.117 -0.074 0.000 0.994 982 I CA -0.581 60.676 61.300 -0.072 0.000 1.144 982 I CB 1.769 39.724 38.000 -0.075 0.000 1.314 982 I HN -0.238 nan 8.210 nan 0.000 0.445 983 L N 5.235 126.412 121.223 -0.075 0.000 2.334 983 L HA 0.582 4.923 4.340 0.001 0.000 0.273 983 L C -0.468 176.311 176.870 -0.152 0.000 1.013 983 L CA -1.020 53.767 54.840 -0.090 0.000 0.816 983 L CB 2.357 44.383 42.059 -0.054 0.000 1.278 983 L HN 0.203 nan 8.230 nan 0.000 0.431 984 V N 1.855 121.648 119.914 -0.201 0.000 2.370 984 V HA 0.170 4.290 4.120 0.001 0.000 0.279 984 V C 0.703 176.701 176.094 -0.160 0.000 1.029 984 V CA -0.268 61.841 62.300 -0.319 0.000 0.870 984 V CB 1.324 32.741 31.823 -0.676 0.000 0.984 984 V HN 0.859 nan 8.190 nan 0.000 0.451 985 E N 3.810 123.929 120.200 -0.136 0.000 2.057 985 E HA 0.003 4.353 4.350 0.001 0.000 0.190 985 E C 0.391 177.015 176.600 0.040 0.000 0.969 985 E CA 1.069 57.450 56.400 -0.032 0.000 0.812 985 E CB 0.506 30.184 29.700 -0.037 0.000 0.777 985 E HN 0.973 nan 8.360 nan 0.000 0.455 986 N N -2.112 116.494 118.700 -0.157 0.000 3.243 986 N HA -0.058 4.682 4.740 0.001 0.000 0.280 986 N C 0.101 175.353 175.510 -0.430 0.000 1.545 986 N CA -0.342 52.516 53.050 -0.320 0.000 0.854 986 N CB 0.207 38.644 38.487 -0.083 0.000 1.612 986 N HN -0.093 nan 8.380 nan 0.000 0.577 987 E N -1.110 118.864 120.200 -0.377 0.000 2.401 987 E HA -0.111 4.240 4.350 0.001 0.000 0.199 987 E C -0.141 176.429 176.600 -0.050 0.000 1.023 987 E CA 0.962 57.242 56.400 -0.200 0.000 0.859 987 E CB -0.391 29.239 29.700 -0.116 0.000 0.780 987 E HN 0.450 nan 8.360 nan 0.000 0.523 988 N N 0.441 119.107 118.700 -0.058 0.000 2.205 988 N HA 0.113 4.853 4.740 0.001 0.000 0.201 988 N C -0.548 174.971 175.510 0.014 0.000 1.128 988 N CA 0.066 53.111 53.050 -0.008 0.000 0.867 988 N CB 0.903 39.379 38.487 -0.019 0.000 0.996 988 N HN 0.092 nan 8.380 nan 0.000 0.503 989 R N 0.898 121.388 120.500 -0.017 0.000 2.522 989 R HA 0.355 4.695 4.340 0.001 0.000 0.283 989 R C -1.252 175.012 176.300 -0.061 0.000 1.074 989 R CA -0.499 55.596 56.100 -0.009 0.000 0.925 989 R CB 1.554 31.843 30.300 -0.019 0.000 1.205 989 R HN -0.117 nan 8.270 nan 0.000 0.436 990 V N -0.003 119.892 119.914 -0.032 0.000 2.881 990 V HA 0.727 4.847 4.120 0.001 0.000 0.316 990 V C -0.843 175.238 176.094 -0.022 0.000 1.070 990 V CA -0.855 61.390 62.300 -0.092 0.000 0.976 990 V CB 2.074 33.800 31.823 -0.162 0.000 1.038 990 V HN 0.717 nan 8.190 nan 0.000 0.446 991 K N 2.562 122.947 120.400 -0.026 0.000 2.468 991 K HA 0.583 4.903 4.320 0.001 0.000 0.252 991 K C -1.225 175.389 176.600 0.024 0.000 0.932 991 K CA -0.748 55.558 56.287 0.032 0.000 0.794 991 K CB 2.797 35.328 32.500 0.051 0.000 1.241 991 K HN 0.694 nan 8.250 nan 0.000 0.428 992 I N 1.669 122.272 120.570 0.055 0.000 2.587 992 I HA -0.019 4.152 4.170 0.001 0.000 0.284 992 I C 1.259 177.423 176.117 0.077 0.000 1.134 992 I CA 0.561 61.855 61.300 -0.010 0.000 1.410 992 I CB 0.559 38.525 38.000 -0.056 0.000 1.392 992 I HN 0.935 nan 8.210 nan 0.000 0.545 993 G N 4.257 113.050 108.800 -0.013 0.000 3.062 993 G HA2 0.082 4.043 3.960 0.001 0.000 0.228 993 G HA3 0.082 4.043 3.960 0.001 0.000 0.228 993 G C -0.215 174.739 174.900 0.091 0.000 1.094 993 G CA 0.053 45.201 45.100 0.080 0.000 0.782 993 G HN 0.637 nan 8.290 nan 0.000 0.541 994 D N -1.318 119.030 120.400 -0.086 0.000 2.947 994 D HA 0.528 5.168 4.640 0.001 0.000 0.224 994 D C -0.978 175.128 176.300 -0.324 0.000 1.230 994 D CA -0.713 53.271 54.000 -0.026 0.000 0.871 994 D CB 1.473 42.273 40.800 -0.001 0.000 1.671 994 D HN -0.089 nan 8.370 nan 0.000 0.507 995 F N 1.836 121.796 119.950 0.016 0.000 2.835 995 F HA 0.336 4.863 4.527 0.000 0.000 0.342 995 F C 1.717 177.436 175.800 -0.135 0.000 1.202 995 F CA -0.616 57.310 58.000 -0.123 0.000 1.240 995 F CB 1.385 40.347 39.000 -0.065 0.000 1.005 995 F HN 0.550 nan 8.300 nan 0.000 0.507 996 G N 0.176 108.983 108.800 0.011 0.000 2.471 996 G HA2 -0.106 3.855 3.960 0.001 0.000 0.219 996 G HA3 -0.106 3.855 3.960 0.001 0.000 0.219 996 G C 1.319 176.213 174.900 -0.011 0.000 1.125 996 G CA 0.630 45.757 45.100 0.045 0.000 0.775 996 G HN 0.381 nan 8.290 nan 0.000 0.548 997 L N 0.864 122.021 121.223 -0.110 0.000 2.693 997 L HA 0.169 4.509 4.340 0.001 0.000 0.235 997 L C 0.514 177.279 176.870 -0.176 0.000 1.127 997 L CA -0.192 54.571 54.840 -0.129 0.000 0.914 997 L CB 0.150 42.133 42.059 -0.126 0.000 1.193 997 L HN -0.041 nan 8.230 nan 0.000 0.502 998 T N 1.930 116.380 114.554 -0.174 0.000 2.888 998 T HA 0.162 4.512 4.350 0.001 0.000 0.301 998 T C 0.313 174.942 174.700 -0.118 0.000 1.001 998 T CA 0.121 62.140 62.100 -0.135 0.000 1.147 998 T CB 0.858 69.695 68.868 -0.053 0.000 0.931 998 T HN -0.034 nan 8.240 nan 0.000 0.541 999 K N 2.058 122.412 120.400 -0.077 0.000 2.281 999 K HA 0.619 4.939 4.320 0.001 0.000 0.242 999 K C -0.761 175.854 176.600 0.026 0.000 0.971 999 K CA -0.845 55.412 56.287 -0.050 0.000 0.834 999 K CB 2.152 34.625 32.500 -0.045 0.000 1.181 999 K HN 0.300 nan 8.250 nan 0.000 0.435 1000 V N 2.688 122.629 119.914 0.046 0.000 2.427 1000 V HA 0.329 4.449 4.120 0.001 0.000 0.286 1000 V C 0.547 176.705 176.094 0.106 0.000 1.034 1000 V CA -0.988 61.406 62.300 0.156 0.000 0.893 1000 V CB 1.152 33.064 31.823 0.149 0.000 0.982 1000 V HN 0.531 nan 8.190 nan 0.000 0.452 1001 L N 6.624 127.914 121.223 0.112 0.000 2.485 1001 L HA 0.216 4.556 4.340 0.001 0.000 0.275 1001 L C -1.815 175.084 176.870 0.048 0.000 1.207 1001 L CA -1.220 53.663 54.840 0.071 0.000 0.855 1001 L CB 0.405 42.499 42.059 0.058 0.000 1.114 1001 L HN 0.471 nan 8.230 nan 0.000 0.485 1002 P HA -0.002 nan 4.420 nan 0.000 0.271 1002 P C 0.127 177.437 177.300 0.016 0.000 1.233 1002 P CA -0.357 62.756 63.100 0.023 0.000 0.789 1002 P CB 0.534 32.245 31.700 0.018 0.000 0.951 1003 Q N 0.626 120.431 119.800 0.009 0.000 2.135 1003 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 1003 Q C 0.633 176.634 176.000 0.001 0.000 0.981 1003 Q CA 1.810 57.614 55.803 0.002 0.000 0.856 1003 Q CB -0.047 28.691 28.738 -0.001 0.000 0.902 1003 Q HN 0.579 nan 8.270 nan 0.000 0.425 1004 D N -1.194 119.208 120.400 0.004 0.000 2.440 1004 D HA 0.081 4.721 4.640 0.001 0.000 0.216 1004 D C -0.165 176.138 176.300 0.005 0.000 1.150 1004 D CA 0.023 54.025 54.000 0.002 0.000 0.832 1004 D CB 0.373 41.173 40.800 0.001 0.000 0.992 1004 D HN -0.106 nan 8.370 nan 0.000 0.502 1005 K N 0.590 120.996 120.400 0.009 0.000 2.385 1005 K HA 0.376 4.696 4.320 0.001 0.000 0.248 1005 K C 0.240 176.850 176.600 0.017 0.000 0.955 1005 K CA -0.589 55.706 56.287 0.012 0.000 0.816 1005 K CB 2.608 35.117 32.500 0.015 0.000 1.250 1005 K HN -0.094 nan 8.250 nan 0.000 0.434 1010 V N 0.361 120.374 119.914 0.165 0.000 2.539 1010 V HA 0.663 4.783 4.120 0.001 0.000 0.292 1010 V C -0.499 175.642 176.094 0.078 0.000 1.045 1010 V CA -0.371 61.983 62.300 0.090 0.000 0.945 1010 V CB 1.520 33.361 31.823 0.029 0.000 0.993 1010 V HN 0.502 nan 8.190 nan 0.000 0.464 1011 K N 3.522 123.941 120.400 0.033 0.000 2.559 1011 K HA 0.673 4.993 4.320 0.001 0.000 0.249 1011 K C 0.025 176.626 176.600 0.002 0.000 0.958 1011 K CA 0.302 56.603 56.287 0.025 0.000 0.901 1011 K CB 1.381 33.888 32.500 0.011 0.000 1.124 1011 K HN 1.140 nan 8.250 nan 0.000 0.437 1015 E N 0.366 120.679 120.200 0.188 0.000 2.436 1015 E HA 0.570 4.920 4.350 0.001 0.000 0.262 1015 E C 0.335 176.968 176.600 0.054 0.000 1.063 1015 E CA 0.473 56.922 56.400 0.082 0.000 0.944 1015 E CB 0.833 30.553 29.700 0.033 0.000 0.950 1015 E HN 0.867 nan 8.360 nan 0.000 0.444 1016 S N 2.555 118.245 115.700 -0.016 0.000 2.473 1016 S HA 0.568 5.038 4.470 0.001 0.000 0.307 1016 S C -2.323 172.100 174.600 -0.295 0.000 1.094 1016 S CA -0.992 57.137 58.200 -0.119 0.000 1.070 1016 S CB 1.882 65.044 63.200 -0.063 0.000 1.019 1016 S HN 0.667 nan 8.310 nan 0.000 0.480 1017 P HA 0.191 nan 4.420 nan 0.000 0.237 1017 P C 1.013 178.078 177.300 -0.393 0.000 1.788 1017 P CA -0.267 62.687 63.100 -0.242 0.000 1.061 1017 P CB -0.683 30.918 31.700 -0.165 0.000 1.967 1018 I N -3.413 116.844 120.570 -0.521 0.000 2.399 1018 I HA -0.220 3.950 4.170 0.001 0.000 0.254 1018 I C 1.154 177.054 176.117 -0.361 0.000 1.146 1018 I CA 1.365 62.314 61.300 -0.586 0.000 1.412 1018 I CB -1.020 36.601 38.000 -0.631 0.000 1.076 1018 I HN -0.095 nan 8.210 nan 0.000 0.432 1019 F N -0.306 119.710 119.950 0.110 0.000 2.780 1019 F HA 0.086 4.613 4.527 0.000 0.000 0.299 1019 F C 1.888 177.758 175.800 0.116 0.000 1.146 1019 F CA 0.200 58.227 58.000 0.046 0.000 1.428 1019 F CB -0.085 38.994 39.000 0.132 0.000 1.115 1019 F HN 0.169 nan 8.300 nan 0.000 0.583 1020 W N -1.539 119.933 121.300 0.287 0.000 3.127 1020 W HA 0.119 4.779 4.660 0.000 0.000 0.344 1020 W C -0.174 176.678 176.519 0.555 0.000 1.151 1020 W CA -0.170 57.434 57.345 0.432 0.000 1.765 1020 W CB 0.161 29.846 29.460 0.375 0.000 1.085 1020 W HN -0.197 nan 8.180 nan 0.000 0.596 1021 Y N 1.264 121.744 120.300 0.299 0.000 2.308 1021 Y HA 0.430 4.981 4.550 0.000 0.000 0.329 1021 Y C 0.826 176.431 175.900 -0.491 0.000 1.111 1021 Y CA -1.662 56.455 58.100 0.027 0.000 1.179 1021 Y CB 0.427 38.865 38.460 -0.037 0.000 1.201 1021 Y HN -0.228 nan 8.280 nan 0.000 0.483 1022 A N 6.384 128.795 122.820 -0.682 0.000 2.425 1022 A HA 0.242 4.562 4.320 0.001 0.000 0.242 1022 A C -1.538 175.487 177.584 -0.931 0.000 1.077 1022 A CA -1.028 50.174 52.037 -1.391 0.000 0.781 1022 A CB -0.176 18.387 19.000 -0.728 0.000 1.020 1022 A HN 0.589 nan 8.150 nan 0.000 0.494 1023 P HA -0.217 nan 4.420 nan 0.000 0.215 1023 P C 1.331 178.401 177.300 -0.385 0.000 1.157 1023 P CA 1.712 64.496 63.100 -0.527 0.000 0.874 1023 P CB 0.002 31.459 31.700 -0.406 0.000 0.790 1024 E N -0.191 119.784 120.200 -0.375 0.000 2.333 1024 E HA -0.103 4.247 4.350 0.001 0.000 0.198 1024 E C 1.459 177.808 176.600 -0.418 0.000 1.007 1024 E CA 1.306 57.519 56.400 -0.313 0.000 0.845 1024 E CB -1.031 28.520 29.700 -0.248 0.000 0.766 1024 E HN 0.170 nan 8.360 nan 0.000 0.507 1025 S N 0.758 116.106 115.700 -0.588 0.000 2.406 1025 S HA 0.098 4.568 4.470 0.001 0.000 0.224 1025 S C 2.078 176.384 174.600 -0.491 0.000 1.030 1025 S CA 0.484 58.147 58.200 -0.895 0.000 0.958 1025 S CB -0.107 62.273 63.200 -1.366 0.000 0.811 1025 S HN 0.190 nan 8.310 nan 0.000 0.489 1026 L N 1.375 122.426 121.223 -0.287 0.000 2.044 1026 L HA -0.079 4.261 4.340 0.001 0.000 0.205 1026 L C 2.919 179.722 176.870 -0.112 0.000 1.075 1026 L CA 1.612 56.387 54.840 -0.109 0.000 0.747 1026 L CB -1.073 40.911 42.059 -0.124 0.000 0.903 1026 L HN 0.430 nan 8.230 nan 0.000 0.435 1027 T N -3.908 110.556 114.554 -0.150 0.000 3.014 1027 T HA -0.030 4.320 4.350 0.001 0.000 0.263 1027 T C 1.328 175.972 174.700 -0.094 0.000 1.078 1027 T CA 0.739 62.777 62.100 -0.104 0.000 1.135 1027 T CB 0.029 68.835 68.868 -0.103 0.000 0.895 1027 T HN 0.337 nan 8.240 nan 0.000 0.480 1028 E N 0.237 120.356 120.200 -0.135 0.000 2.676 1028 E HA 0.335 4.685 4.350 0.001 0.000 0.222 1028 E C 0.356 176.889 176.600 -0.111 0.000 0.968 1028 E CA -0.216 56.119 56.400 -0.109 0.000 1.090 1028 E CB 0.644 30.276 29.700 -0.113 0.000 1.066 1028 E HN 0.235 nan 8.360 nan 0.000 0.496 1029 S N 1.195 116.808 115.700 -0.144 0.000 3.477 1029 S HA -0.201 4.269 4.470 0.001 0.000 0.357 1029 S C -0.149 174.350 174.600 -0.169 0.000 1.083 1029 S CA 0.844 58.985 58.200 -0.098 0.000 1.042 1029 S CB -0.950 62.297 63.200 0.078 0.000 0.911 1029 S HN 0.228 nan 8.310 nan 0.000 0.490 1030 K N 0.557 120.726 120.400 -0.385 0.000 2.276 1030 K HA 0.467 4.787 4.320 0.001 0.000 0.285 1030 K C -0.516 175.717 176.600 -0.613 0.000 1.062 1030 K CA 0.043 56.144 56.287 -0.311 0.000 0.918 1030 K CB 0.530 32.901 32.500 -0.214 0.000 1.055 1030 K HN 0.196 nan 8.250 nan 0.000 0.477 1031 F N 0.918 120.816 119.950 -0.086 0.000 2.520 1031 F HA 0.351 4.878 4.527 0.000 0.000 0.322 1031 F C 0.536 176.331 175.800 -0.010 0.000 1.103 1031 F CA -0.445 57.514 58.000 -0.068 0.000 0.926 1031 F CB 2.042 41.001 39.000 -0.067 0.000 1.154 1031 F HN 0.540 nan 8.300 nan 0.000 0.453 1032 S N 0.149 115.948 115.700 0.165 0.000 2.688 1032 S HA 0.453 4.923 4.470 0.001 0.000 0.275 1032 S C 0.040 174.742 174.600 0.169 0.000 1.175 1032 S CA -0.792 57.487 58.200 0.131 0.000 0.818 1032 S CB 1.129 64.366 63.200 0.061 0.000 1.157 1032 S HN 0.226 nan 8.310 nan 0.000 0.482 1033 V N 1.338 121.342 119.914 0.151 0.000 2.332 1033 V HA -0.145 3.975 4.120 0.001 0.000 0.248 1033 V C 3.013 179.203 176.094 0.161 0.000 1.055 1033 V CA 2.659 65.075 62.300 0.192 0.000 1.038 1033 V CB -1.627 30.289 31.823 0.154 0.000 0.651 1033 V HN 1.002 nan 8.190 nan 0.000 0.450 1034 A N 0.596 123.473 122.820 0.096 0.000 1.969 1034 A HA -0.181 4.139 4.320 0.001 0.000 0.218 1034 A C 2.504 180.178 177.584 0.150 0.000 1.169 1034 A CA 2.055 54.137 52.037 0.076 0.000 0.635 1034 A CB -0.600 18.430 19.000 0.050 0.000 0.810 1034 A HN 0.700 nan 8.150 nan 0.000 0.445 1035 S N -0.067 115.719 115.700 0.144 0.000 2.406 1035 S HA -0.139 4.331 4.470 0.001 0.000 0.228 1035 S C 1.374 176.180 174.600 0.344 0.000 1.020 1035 S CA 1.198 59.503 58.200 0.175 0.000 0.965 1035 S CB -0.412 62.782 63.200 -0.010 0.000 0.798 1035 S HN 0.460 nan 8.310 nan 0.000 0.488 1036 D N 1.592 122.211 120.400 0.365 0.000 2.144 1036 D HA -0.022 4.618 4.640 0.001 0.000 0.199 1036 D C 2.038 178.663 176.300 0.541 0.000 0.984 1036 D CA 0.788 55.082 54.000 0.490 0.000 0.834 1036 D CB -0.445 40.672 40.800 0.528 0.000 0.955 1036 D HN 0.312 nan 8.370 nan 0.000 0.465 1037 V N 0.712 120.795 119.914 0.281 0.000 2.307 1037 V HA -0.190 3.930 4.120 0.001 0.000 0.245 1037 V C 2.175 178.458 176.094 0.314 0.000 1.045 1037 V CA 1.266 63.581 62.300 0.025 0.000 1.024 1037 V CB -0.452 31.201 31.823 -0.285 0.000 0.651 1037 V HN 0.392 nan 8.190 nan 0.000 0.449 1038 W N 1.202 122.626 121.300 0.206 0.000 2.302 1038 W HA -0.270 4.390 4.660 0.001 0.000 0.320 1038 W C 2.541 179.331 176.519 0.451 0.000 1.241 1038 W CA 2.483 60.026 57.345 0.330 0.000 1.264 1038 W CB -0.782 28.845 29.460 0.277 0.000 1.154 1038 W HN 0.322 nan 8.180 nan 0.000 0.483 1039 S N 0.571 116.757 115.700 0.810 0.000 2.383 1039 S HA -0.248 4.222 4.470 0.001 0.000 0.229 1039 S C 1.552 176.523 174.600 0.618 0.000 1.030 1039 S CA 1.649 60.309 58.200 0.767 0.000 1.002 1039 S CB -1.063 62.571 63.200 0.724 0.000 0.829 1039 S HN 0.385 nan 8.310 nan 0.000 0.467 1040 F N 2.605 122.813 119.950 0.430 0.000 2.171 1040 F HA -0.020 4.507 4.527 0.000 0.000 0.300 1040 F C 2.182 178.116 175.800 0.223 0.000 1.090 1040 F CA 1.242 59.453 58.000 0.352 0.000 1.293 1040 F CB -0.881 38.392 39.000 0.455 0.000 1.013 1040 F HN 0.198 nan 8.300 nan 0.000 0.486 1041 G N 0.265 109.075 108.800 0.018 0.000 2.440 1041 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 1041 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 1041 G C 1.666 176.588 174.900 0.036 0.000 1.154 1041 G CA 1.289 46.196 45.100 -0.322 0.000 0.767 1041 G HN 0.360 nan 8.290 nan 0.000 0.552 1042 V N 0.556 120.701 119.914 0.384 0.000 2.427 1042 V HA -0.158 3.963 4.120 0.001 0.000 0.248 1042 V C 2.997 179.270 176.094 0.297 0.000 1.051 1042 V CA 1.324 63.818 62.300 0.324 0.000 1.048 1042 V CB -0.464 31.361 31.823 0.003 0.000 0.666 1042 V HN 0.242 nan 8.190 nan 0.000 0.456 1043 V N -0.156 119.925 119.914 0.280 0.000 2.282 1043 V HA -0.283 3.838 4.120 0.001 0.000 0.249 1043 V C 2.437 178.562 176.094 0.052 0.000 1.057 1043 V CA 2.212 64.635 62.300 0.205 0.000 1.032 1043 V CB -0.662 31.238 31.823 0.127 0.000 0.645 1043 V HN 0.486 nan 8.190 nan 0.000 0.447 1044 L N -0.588 120.529 121.223 -0.176 0.000 2.042 1044 L HA -0.217 4.123 4.340 0.001 0.000 0.210 1044 L C 2.291 179.224 176.870 0.104 0.000 1.076 1044 L CA 2.233 56.999 54.840 -0.123 0.000 0.749 1044 L CB -1.024 40.812 42.059 -0.370 0.000 0.893 1044 L HN 0.527 nan 8.230 nan 0.000 0.432 1045 Y N 0.426 120.750 120.300 0.040 0.000 2.145 1045 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 1045 Y C 2.393 178.370 175.900 0.128 0.000 1.145 1045 Y CA 2.184 60.365 58.100 0.136 0.000 1.148 1045 Y CB -0.199 38.398 38.460 0.230 0.000 0.981 1045 Y HN 0.357 nan 8.280 nan 0.000 0.507 1046 E N 0.436 120.765 120.200 0.216 0.000 2.049 1046 E HA -0.269 4.081 4.350 0.001 0.000 0.198 1046 E C 2.256 178.841 176.600 -0.024 0.000 1.007 1046 E CA 1.847 58.323 56.400 0.126 0.000 0.809 1046 E CB -0.442 29.421 29.700 0.272 0.000 0.749 1046 E HN 0.520 nan 8.360 nan 0.000 0.450 1047 L N -0.215 120.998 121.223 -0.015 0.000 1.990 1047 L HA -0.220 4.120 4.340 0.001 0.000 0.213 1047 L C 2.381 179.007 176.870 -0.406 0.000 1.072 1047 L CA 1.333 56.069 54.840 -0.173 0.000 0.755 1047 L CB -0.425 41.573 42.059 -0.103 0.000 0.889 1047 L HN 0.122 nan 8.230 nan 0.000 0.432 1048 F N -0.112 119.680 119.950 -0.263 0.000 2.661 1048 F HA -0.106 4.422 4.527 0.000 0.000 0.298 1048 F C 2.627 178.346 175.800 -0.135 0.000 1.137 1048 F CA 1.268 59.129 58.000 -0.233 0.000 1.454 1048 F CB -0.551 38.321 39.000 -0.214 0.000 1.103 1048 F HN 0.175 nan 8.300 nan 0.000 0.577 1049 T N -4.352 110.122 114.554 -0.133 0.000 3.113 1049 T HA -0.151 4.199 4.350 0.001 0.000 0.256 1049 T C 0.606 175.382 174.700 0.128 0.000 1.131 1049 T CA 0.263 62.320 62.100 -0.071 0.000 1.074 1049 T CB -0.914 67.816 68.868 -0.230 0.000 0.944 1049 T HN 0.338 nan 8.240 nan 0.000 0.516 1050 Y N 0.385 120.648 120.300 -0.061 0.000 3.825 1050 Y HA -0.220 4.330 4.550 0.000 0.000 0.221 1050 Y C 0.668 176.568 175.900 -0.001 0.000 1.195 1050 Y CA 0.038 58.122 58.100 -0.026 0.000 1.699 1050 Y CB -2.749 35.697 38.460 -0.023 0.000 1.531 1050 Y HN 0.327 nan 8.280 nan 0.000 0.640 1051 I N -0.896 119.723 120.570 0.082 0.000 6.572 1051 I HA -0.339 3.831 4.170 0.001 0.000 0.126 1051 I C 0.989 177.159 176.117 0.088 0.000 1.771 1051 I CA 1.516 62.870 61.300 0.090 0.000 2.241 1051 I CB -0.842 37.215 38.000 0.096 0.000 3.401 1051 I HN 0.550 nan 8.210 nan 0.000 0.227 1052 E N 2.050 122.298 120.200 0.081 0.000 2.418 1052 E HA 0.359 4.710 4.350 0.001 0.000 0.261 1052 E C 0.948 177.576 176.600 0.046 0.000 1.070 1052 E CA 0.231 56.666 56.400 0.059 0.000 0.931 1052 E CB 0.537 30.265 29.700 0.046 0.000 0.954 1052 E HN 0.348 nan 8.360 nan 0.000 0.439 1053 K N 1.917 122.337 120.400 0.033 0.000 2.453 1053 K HA 0.025 4.346 4.320 0.001 0.000 0.280 1053 K C 0.627 177.240 176.600 0.022 0.000 1.045 1053 K CA 0.665 56.968 56.287 0.027 0.000 1.059 1053 K CB 0.058 32.568 32.500 0.016 0.000 0.901 1053 K HN 0.647 nan 8.250 nan 0.000 0.475 1054 S N 0.382 116.097 115.700 0.024 0.000 2.659 1054 S HA -0.105 4.365 4.470 0.001 0.000 0.264 1054 S C 0.884 175.492 174.600 0.013 0.000 1.310 1054 S CA 1.341 59.548 58.200 0.012 0.000 1.262 1054 S CB -0.760 62.443 63.200 0.004 0.000 1.548 1054 S HN 0.853 nan 8.310 nan 0.000 0.657 1055 K N 1.583 122.004 120.400 0.035 0.000 2.387 1055 K HA 0.250 4.571 4.320 0.001 0.000 0.203 1055 K C 0.664 177.338 176.600 0.123 0.000 1.030 1055 K CA 0.661 56.986 56.287 0.063 0.000 1.099 1055 K CB 0.753 33.281 32.500 0.046 0.000 0.863 1055 K HN 0.675 nan 8.250 nan 0.000 0.529 1056 S N 1.516 117.269 115.700 0.089 0.000 2.573 1056 S HA 0.096 4.566 4.470 0.001 0.000 0.277 1056 S C -1.732 172.859 174.600 -0.015 0.000 1.346 1056 S CA -0.683 57.587 58.200 0.116 0.000 1.034 1056 S CB 0.970 64.248 63.200 0.130 0.000 0.879 1056 S HN -0.166 nan 8.310 nan 0.000 0.528 1057 P HA -0.020 nan 4.420 nan 0.000 0.216 1057 P C -1.543 175.527 177.300 -0.382 0.000 1.153 1057 P CA 1.343 64.195 63.100 -0.414 0.000 0.858 1057 P CB -1.175 30.100 31.700 -0.708 0.000 0.789 1058 P HA -0.134 nan 4.420 nan 0.000 0.216 1058 P C 1.497 178.489 177.300 -0.514 0.000 1.153 1058 P CA 1.923 64.541 63.100 -0.803 0.000 0.848 1058 P CB -0.643 30.908 31.700 -0.248 0.000 0.787 1059 A N 0.060 122.737 122.820 -0.238 0.000 1.902 1059 A HA -0.212 4.108 4.320 0.001 0.000 0.217 1059 A C 2.196 179.673 177.584 -0.178 0.000 1.181 1059 A CA 1.562 53.507 52.037 -0.153 0.000 0.623 1059 A CB -1.078 17.880 19.000 -0.069 0.000 0.818 1059 A HN 0.083 nan 8.150 nan 0.000 0.443 1060 E N -0.709 119.349 120.200 -0.237 0.000 2.046 1060 E HA -0.115 4.235 4.350 0.001 0.000 0.190 1060 E C 1.830 178.249 176.600 -0.302 0.000 0.982 1060 E CA 0.920 57.152 56.400 -0.279 0.000 0.800 1060 E CB -0.482 28.986 29.700 -0.387 0.000 0.756 1060 E HN 0.748 nan 8.360 nan 0.000 0.449 1061 F N 0.564 120.324 119.950 -0.317 0.000 2.134 1061 F HA -0.188 4.339 4.527 0.000 0.000 0.299 1061 F C 2.521 178.224 175.800 -0.162 0.000 1.097 1061 F CA 0.637 58.494 58.000 -0.237 0.000 1.264 1061 F CB -0.106 38.760 39.000 -0.224 0.000 1.001 1061 F HN 0.001 nan 8.300 nan 0.000 0.479 1062 M N -0.198 119.367 119.600 -0.058 0.000 2.159 1062 M HA -0.166 4.315 4.480 0.001 0.000 0.263 1062 M C 2.091 178.390 176.300 -0.003 0.000 1.063 1062 M CA 1.583 56.879 55.300 -0.008 0.000 1.110 1062 M CB -1.119 31.450 32.600 -0.052 0.000 1.374 1062 M HN 0.115 nan 8.290 nan 0.000 0.411 1063 R N -0.469 120.009 120.500 -0.037 0.000 2.075 1063 R HA -0.029 4.311 4.340 0.001 0.000 0.232 1063 R C 2.191 178.480 176.300 -0.017 0.000 1.126 1063 R CA 1.228 57.309 56.100 -0.031 0.000 0.963 1063 R CB -0.265 30.006 30.300 -0.048 0.000 0.858 1063 R HN 0.392 nan 8.270 nan 0.000 0.435 1064 M N -0.071 119.524 119.600 -0.008 0.000 2.296 1064 M HA -0.123 4.358 4.480 0.001 0.000 0.265 1064 M C 2.001 178.318 176.300 0.029 0.000 1.064 1064 M CA 1.537 56.844 55.300 0.013 0.000 1.109 1064 M CB -0.118 32.504 32.600 0.037 0.000 1.396 1064 M HN 0.138 nan 8.290 nan 0.000 0.430 1065 I N -0.678 119.919 120.570 0.045 0.000 2.703 1065 I HA 0.104 4.274 4.170 0.001 0.000 0.259 1065 I C 0.668 176.756 176.117 -0.048 0.000 1.151 1065 I CA 0.302 61.612 61.300 0.016 0.000 1.470 1065 I CB 0.244 38.291 38.000 0.079 0.000 1.112 1065 I HN 0.408 nan 8.210 nan 0.000 0.437 1066 G N 1.621 110.408 108.800 -0.022 0.000 3.438 1066 G HA2 -0.174 3.787 3.960 0.001 0.000 0.684 1066 G HA3 -0.174 3.787 3.960 0.001 0.000 0.684 1066 G C -0.045 174.850 174.900 -0.008 0.000 1.192 1066 G CA -0.640 44.441 45.100 -0.032 0.000 1.013 1066 G HN 0.052 nan 8.290 nan 0.000 0.530 1067 N N 1.008 119.708 118.700 0.000 0.000 2.443 1067 N HA -0.097 4.643 4.740 0.001 0.000 0.184 1067 N C 1.909 177.431 175.510 0.020 0.000 1.037 1067 N CA 1.367 54.426 53.050 0.015 0.000 0.896 1067 N CB 0.034 38.526 38.487 0.009 0.000 0.959 1067 N HN 0.871 nan 8.380 nan 0.000 0.442 1068 D N 0.273 120.677 120.400 0.007 0.000 2.378 1068 D HA -0.098 4.542 4.640 0.001 0.000 0.222 1068 D C 0.024 176.337 176.300 0.021 0.000 0.980 1068 D CA 0.649 54.656 54.000 0.011 0.000 0.907 1068 D CB 0.057 40.856 40.800 -0.001 0.000 0.899 1068 D HN 0.007 nan 8.370 nan 0.000 0.527 1069 K N 0.983 121.398 120.400 0.025 0.000 2.205 1069 K HA 0.375 4.695 4.320 0.001 0.000 0.279 1069 K C 0.179 176.833 176.600 0.091 0.000 1.027 1069 K CA -0.262 56.065 56.287 0.065 0.000 0.932 1069 K CB 1.779 34.323 32.500 0.073 0.000 1.032 1069 K HN 0.195 nan 8.250 nan 0.000 0.466 1070 Q N -0.546 119.314 119.800 0.100 0.000 2.484 1070 Q HA 0.449 4.789 4.340 0.001 0.000 0.285 1070 Q C 0.711 176.764 176.000 0.089 0.000 1.097 1070 Q CA -0.447 55.409 55.803 0.089 0.000 0.802 1070 Q CB 2.022 30.799 28.738 0.065 0.000 1.444 1070 Q HN 0.741 nan 8.270 nan 0.000 0.429 1071 G N 1.446 110.291 108.800 0.076 0.000 2.690 1071 G HA2 -0.487 3.474 3.960 0.001 0.000 0.362 1071 G HA3 -0.487 3.474 3.960 0.001 0.000 0.362 1071 G C 0.898 175.834 174.900 0.059 0.000 1.132 1071 G CA 1.573 46.709 45.100 0.060 0.000 0.922 1071 G HN 0.820 nan 8.290 nan 0.000 0.595 1072 Q N -0.526 119.304 119.800 0.050 0.000 2.378 1072 Q HA 0.185 4.525 4.340 0.001 0.000 0.205 1072 Q C 2.363 178.394 176.000 0.053 0.000 0.954 1072 Q CA 1.615 57.441 55.803 0.038 0.000 0.901 1072 Q CB -0.076 28.674 28.738 0.020 0.000 0.981 1072 Q HN 0.544 nan 8.270 nan 0.000 0.483 1073 M N 0.421 120.076 119.600 0.092 0.000 2.476 1073 M HA 0.128 4.608 4.480 0.001 0.000 0.262 1073 M C 1.969 178.406 176.300 0.228 0.000 1.111 1073 M CA 0.493 55.884 55.300 0.151 0.000 1.127 1073 M CB -0.432 32.302 32.600 0.222 0.000 1.376 1073 M HN 0.231 nan 8.290 nan 0.000 0.465 1074 I N -0.499 120.182 120.570 0.183 0.000 2.163 1074 I HA -0.269 3.902 4.170 0.001 0.000 0.243 1074 I C 2.386 178.562 176.117 0.098 0.000 1.085 1074 I CA 1.012 62.420 61.300 0.180 0.000 1.347 1074 I CB -0.505 37.577 38.000 0.137 0.000 1.044 1074 I HN 0.005 nan 8.210 nan 0.000 0.408 1075 V N 0.756 120.688 119.914 0.030 0.000 2.343 1075 V HA -0.311 3.809 4.120 0.001 0.000 0.247 1075 V C 2.292 178.374 176.094 -0.020 0.000 1.051 1075 V CA 2.066 64.344 62.300 -0.037 0.000 1.036 1075 V CB -0.626 31.175 31.823 -0.036 0.000 0.654 1075 V HN 0.416 nan 8.190 nan 0.000 0.451 1076 F N 0.487 120.366 119.950 -0.119 0.000 2.126 1076 F HA -0.225 4.302 4.527 0.001 0.000 0.299 1076 F C 2.491 178.180 175.800 -0.184 0.000 1.096 1076 F CA 2.070 59.961 58.000 -0.181 0.000 1.255 1076 F CB -0.452 38.397 39.000 -0.253 0.000 0.997 1076 F HN 0.290 nan 8.300 nan 0.000 0.479 1077 H N -0.214 118.751 119.070 -0.174 0.000 2.395 1077 H HA -0.092 4.465 4.556 0.000 0.000 0.299 1077 H C 2.259 177.464 175.328 -0.206 0.000 1.070 1077 H CA 1.576 57.482 56.048 -0.237 0.000 1.356 1077 H CB -0.713 29.040 29.762 -0.015 0.000 1.401 1077 H HN 0.367 nan 8.280 nan 0.000 0.524 1078 L N 1.087 122.289 121.223 -0.036 0.000 2.012 1078 L HA -0.141 4.199 4.340 0.001 0.000 0.210 1078 L C 2.312 179.067 176.870 -0.192 0.000 1.073 1078 L CA 1.353 56.120 54.840 -0.122 0.000 0.748 1078 L CB -0.817 41.128 42.059 -0.190 0.000 0.891 1078 L HN 0.103 nan 8.230 nan 0.000 0.431 1079 I N -0.500 119.934 120.570 -0.227 0.000 2.208 1079 I HA -0.279 3.891 4.170 0.001 0.000 0.245 1079 I C 2.478 178.454 176.117 -0.235 0.000 1.097 1079 I CA 1.265 62.428 61.300 -0.228 0.000 1.363 1079 I CB -0.486 37.389 38.000 -0.208 0.000 1.051 1079 I HN 0.345 nan 8.210 nan 0.000 0.413 1080 E N 0.457 120.445 120.200 -0.352 0.000 2.051 1080 E HA -0.245 4.106 4.350 0.001 0.000 0.192 1080 E C 2.171 178.693 176.600 -0.131 0.000 0.991 1080 E CA 1.197 57.423 56.400 -0.289 0.000 0.799 1080 E CB -0.504 28.947 29.700 -0.416 0.000 0.748 1080 E HN 0.356 nan 8.360 nan 0.000 0.449 1081 L N 1.068 122.236 121.223 -0.092 0.000 2.012 1081 L HA -0.185 4.155 4.340 0.001 0.000 0.210 1081 L C 2.350 179.226 176.870 0.010 0.000 1.073 1081 L CA 1.500 56.333 54.840 -0.012 0.000 0.748 1081 L CB -0.474 41.605 42.059 0.034 0.000 0.891 1081 L HN 0.072 nan 8.230 nan 0.000 0.431 1082 L N -0.613 120.602 121.223 -0.014 0.000 2.083 1082 L HA -0.233 4.107 4.340 0.001 0.000 0.209 1082 L C 2.641 179.535 176.870 0.041 0.000 1.083 1082 L CA 1.690 56.557 54.840 0.045 0.000 0.752 1082 L CB -0.627 41.430 42.059 -0.004 0.000 0.899 1082 L HN 0.346 nan 8.230 nan 0.000 0.433 1083 K N 0.297 120.686 120.400 -0.018 0.000 2.097 1083 K HA -0.133 4.188 4.320 0.001 0.000 0.206 1083 K C 1.261 177.866 176.600 0.009 0.000 1.049 1083 K CA 1.174 57.453 56.287 -0.014 0.000 0.933 1083 K CB 0.102 32.572 32.500 -0.048 0.000 0.717 1083 K HN 0.280 nan 8.250 nan 0.000 0.442 1084 N N 1.535 120.239 118.700 0.007 0.000 2.362 1084 N HA -0.029 4.711 4.740 0.001 0.000 0.211 1084 N C -0.539 174.994 175.510 0.038 0.000 1.170 1084 N CA 0.283 53.344 53.050 0.019 0.000 0.828 1084 N CB 0.171 38.664 38.487 0.011 0.000 1.034 1084 N HN 0.225 nan 8.380 nan 0.000 0.475 1085 N N -0.427 118.306 118.700 0.056 0.000 2.741 1085 N HA -0.138 4.602 4.740 0.001 0.000 0.250 1085 N C 0.129 175.681 175.510 0.071 0.000 1.115 1085 N CA 0.878 53.973 53.050 0.074 0.000 0.724 1085 N CB -1.053 37.473 38.487 0.066 0.000 1.090 1085 N HN 0.393 nan 8.380 nan 0.000 0.558 1086 G N 0.092 108.933 108.800 0.069 0.000 2.406 1086 G HA2 0.492 4.452 3.960 0.001 0.000 0.251 1086 G HA3 0.492 4.452 3.960 0.001 0.000 0.251 1086 G C 0.034 174.979 174.900 0.076 0.000 1.271 1086 G CA -0.142 44.999 45.100 0.069 0.000 0.859 1086 G HN 0.144 nan 8.290 nan 0.000 0.540 1087 R N 1.138 121.643 120.500 0.008 0.000 2.740 1087 R HA 0.293 4.634 4.340 0.001 0.000 0.273 1087 R C -0.207 175.915 176.300 -0.297 0.000 0.998 1087 R CA -1.038 54.980 56.100 -0.136 0.000 0.900 1087 R CB 1.512 31.796 30.300 -0.026 0.000 1.223 1087 R HN 0.475 nan 8.270 nan 0.000 0.466 1088 L N 3.829 124.627 121.223 -0.709 0.000 2.543 1088 L HA 0.054 4.394 4.340 0.001 0.000 0.285 1088 L C -1.506 175.288 176.870 -0.125 0.000 1.236 1088 L CA -0.776 53.627 54.840 -0.729 0.000 0.871 1088 L CB -0.049 41.261 42.059 -1.249 0.000 1.121 1088 L HN 0.264 nan 8.230 nan 0.000 0.501 1089 P HA 0.095 nan 4.420 nan 0.000 0.276 1089 P C -0.881 176.463 177.300 0.075 0.000 1.252 1089 P CA -0.727 62.394 63.100 0.035 0.000 0.802 1089 P CB 0.578 32.263 31.700 -0.025 0.000 1.035 1090 R N 1.742 121.986 120.500 -0.427 0.000 2.421 1090 R HA 0.199 4.539 4.340 0.001 0.000 0.305 1090 R C -1.901 174.290 176.300 -0.182 0.000 1.039 1090 R CA -1.271 54.439 56.100 -0.650 0.000 1.003 1090 R CB -0.567 29.124 30.300 -1.016 0.000 0.959 1090 R HN 0.366 nan 8.270 nan 0.000 0.427 1091 P HA -0.029 nan 4.420 nan 0.000 0.269 1091 P C -0.896 176.388 177.300 -0.027 0.000 1.209 1091 P CA -0.209 62.858 63.100 -0.055 0.000 0.776 1091 P CB 0.508 32.147 31.700 -0.101 0.000 0.876 1092 D N 0.915 121.315 120.400 -0.001 0.000 2.455 1092 D HA 0.238 4.878 4.640 0.001 0.000 0.241 1092 D C 1.513 177.863 176.300 0.084 0.000 1.138 1092 D CA 1.764 55.774 54.000 0.017 0.000 0.877 1092 D CB -0.097 40.710 40.800 0.012 0.000 1.187 1092 D HN 0.646 nan 8.370 nan 0.000 0.451 1093 G N 2.637 111.490 108.800 0.089 0.000 2.205 1093 G HA2 -0.295 3.666 3.960 0.001 0.000 0.261 1093 G HA3 -0.295 3.666 3.960 0.001 0.000 0.261 1093 G C 0.698 175.746 174.900 0.247 0.000 0.980 1093 G CA 0.277 45.493 45.100 0.192 0.000 0.632 1093 G HN 0.796 nan 8.290 nan 0.000 0.533 1094 C N 3.306 122.668 119.300 0.103 0.000 2.566 1094 C HA 0.603 5.063 4.460 0.001 0.000 0.393 1094 C C -1.154 173.770 174.990 -0.111 0.000 1.309 1094 C CA -1.732 57.243 59.018 -0.071 0.000 1.801 1094 C CB -0.059 27.583 27.740 -0.163 0.000 2.493 1094 C HN 0.388 nan 8.230 nan 0.000 0.575 1095 P HA 0.113 nan 4.420 nan 0.000 0.269 1095 P C 0.621 177.869 177.300 -0.086 0.000 1.209 1095 P CA 0.297 63.350 63.100 -0.077 0.000 0.776 1095 P CB 0.556 32.222 31.700 -0.057 0.000 0.876 1096 D N 2.423 122.803 120.400 -0.033 0.000 2.204 1096 D HA -0.270 4.370 4.640 0.001 0.000 0.189 1096 D C 1.581 177.873 176.300 -0.013 0.000 1.006 1096 D CA 2.089 56.090 54.000 0.001 0.000 0.855 1096 D CB -0.143 40.658 40.800 0.003 0.000 0.946 1096 D HN 0.652 nan 8.370 nan 0.000 0.448 1097 E N -0.227 119.946 120.200 -0.044 0.000 2.153 1097 E HA -0.168 4.182 4.350 0.001 0.000 0.194 1097 E C 2.181 178.715 176.600 -0.111 0.000 0.988 1097 E CA 0.766 57.129 56.400 -0.062 0.000 0.811 1097 E CB -0.234 29.439 29.700 -0.046 0.000 0.746 1097 E HN 0.333 nan 8.360 nan 0.000 0.466 1098 I N 0.425 120.890 120.570 -0.174 0.000 2.406 1098 I HA -0.161 4.009 4.170 0.001 0.000 0.249 1098 I C 2.270 178.238 176.117 -0.250 0.000 1.122 1098 I CA 0.926 62.056 61.300 -0.283 0.000 1.431 1098 I CB -1.140 36.513 38.000 -0.579 0.000 1.087 1098 I HN 0.159 nan 8.210 nan 0.000 0.424 1099 Y N 1.365 121.488 120.300 -0.295 0.000 2.352 1099 Y HA -0.199 4.351 4.550 0.000 0.000 0.292 1099 Y C 2.703 178.469 175.900 -0.223 0.000 1.136 1099 Y CA 1.377 59.336 58.100 -0.236 0.000 1.227 1099 Y CB 0.042 38.417 38.460 -0.142 0.000 0.991 1099 Y HN 0.017 nan 8.280 nan 0.000 0.545 1100 M N -0.597 118.887 119.600 -0.192 0.000 2.175 1100 M HA -0.198 4.282 4.480 0.001 0.000 0.264 1100 M C 1.947 178.068 176.300 -0.299 0.000 1.063 1100 M CA 1.519 56.679 55.300 -0.233 0.000 1.119 1100 M CB -0.247 32.284 32.600 -0.115 0.000 1.377 1100 M HN 0.292 nan 8.290 nan 0.000 0.415 1101 I N 0.011 120.417 120.570 -0.273 0.000 2.179 1101 I HA -0.325 3.845 4.170 0.001 0.000 0.242 1101 I C 2.462 178.305 176.117 -0.456 0.000 1.088 1101 I CA 1.416 62.557 61.300 -0.266 0.000 1.357 1101 I CB -0.340 37.563 38.000 -0.162 0.000 1.051 1101 I HN 0.331 nan 8.210 nan 0.000 0.409 1102 M N -0.113 119.091 119.600 -0.659 0.000 2.080 1102 M HA -0.212 4.268 4.480 0.001 0.000 0.260 1102 M C 2.354 177.762 176.300 -1.486 0.000 1.068 1102 M CA 2.104 56.674 55.300 -1.217 0.000 1.109 1102 M CB -0.770 31.050 32.600 -1.300 0.000 1.342 1102 M HN 0.225 nan 8.290 nan 0.000 0.405 1103 T N 0.083 114.032 114.554 -1.008 0.000 2.788 1103 T HA -0.136 4.215 4.350 0.001 0.000 0.268 1103 T C 1.590 176.067 174.700 -0.373 0.000 1.044 1103 T CA 1.325 63.075 62.100 -0.584 0.000 1.139 1103 T CB -0.271 68.315 68.868 -0.469 0.000 0.867 1103 T HN 0.467 nan 8.240 nan 0.000 0.454 1104 E N 0.134 120.118 120.200 -0.360 0.000 2.106 1104 E HA -0.098 4.252 4.350 0.001 0.000 0.192 1104 E C 2.445 178.915 176.600 -0.217 0.000 0.984 1104 E CA 1.006 57.272 56.400 -0.224 0.000 0.806 1104 E CB -0.242 29.349 29.700 -0.182 0.000 0.750 1104 E HN 0.479 nan 8.360 nan 0.000 0.458 1105 C N 0.386 119.470 119.300 -0.361 0.000 2.425 1105 C HA -0.110 4.351 4.460 0.001 0.000 0.277 1105 C C 1.383 176.231 174.990 -0.235 0.000 1.280 1105 C CA 0.036 58.877 59.018 -0.296 0.000 1.744 1105 C CB -0.887 26.620 27.740 -0.389 0.000 1.989 1105 C HN 0.533 nan 8.230 nan 0.000 0.491 1106 W N 2.003 123.021 121.300 -0.471 0.000 3.285 1106 W HA 0.285 4.946 4.660 0.001 0.000 0.426 1106 W C 0.571 176.956 176.519 -0.223 0.000 0.957 1106 W CA -0.852 55.965 57.345 -0.880 0.000 1.932 1106 W CB -1.732 27.117 29.460 -1.018 0.000 0.961 1106 W HN 0.339 nan 8.180 nan 0.000 0.832 1107 N N 1.547 120.362 118.700 0.191 0.000 2.475 1107 N HA -0.044 4.696 4.740 0.001 0.000 0.267 1107 N C 1.105 176.831 175.510 0.360 0.000 1.169 1107 N CA 0.340 53.521 53.050 0.218 0.000 0.947 1107 N CB 0.672 39.226 38.487 0.111 0.000 1.061 1107 N HN 0.009 nan 8.380 nan 0.000 0.466 1108 N N 1.717 120.588 118.700 0.285 0.000 2.223 1108 N HA -0.164 4.577 4.740 0.001 0.000 0.185 1108 N C 0.143 175.716 175.510 0.106 0.000 1.016 1108 N CA 0.784 53.951 53.050 0.194 0.000 0.863 1108 N CB -0.290 38.267 38.487 0.117 0.000 0.983 1108 N HN 0.573 nan 8.380 nan 0.000 0.429 1109 N N 1.407 120.163 118.700 0.093 0.000 2.399 1109 N HA 0.010 4.751 4.740 0.001 0.000 0.259 1109 N C 1.098 176.645 175.510 0.063 0.000 1.160 1109 N CA 0.005 53.088 53.050 0.055 0.000 0.946 1109 N CB 0.901 39.412 38.487 0.040 0.000 1.156 1109 N HN -0.222 nan 8.380 nan 0.000 0.489 1110 V N 3.776 123.715 119.914 0.042 0.000 2.324 1110 V HA -0.267 3.854 4.120 0.001 0.000 0.250 1110 V C 1.719 177.832 176.094 0.031 0.000 1.060 1110 V CA 1.561 63.885 62.300 0.041 0.000 1.042 1110 V CB -0.412 31.415 31.823 0.007 0.000 0.650 1110 V HN 0.671 nan 8.190 nan 0.000 0.450 1111 N N -0.318 118.392 118.700 0.018 0.000 2.512 1111 N HA -0.097 4.643 4.740 0.001 0.000 0.183 1111 N C 1.739 177.252 175.510 0.005 0.000 1.073 1111 N CA 0.745 53.800 53.050 0.008 0.000 0.911 1111 N CB -0.110 38.380 38.487 0.004 0.000 0.964 1111 N HN 0.621 nan 8.380 nan 0.000 0.447 1112 Q N -0.206 119.602 119.800 0.012 0.000 2.360 1112 Q HA 0.167 4.507 4.340 0.001 0.000 0.202 1112 Q C 0.003 176.000 176.000 -0.005 0.000 0.915 1112 Q CA -0.039 55.766 55.803 0.004 0.000 0.943 1112 Q CB 0.554 29.298 28.738 0.010 0.000 1.064 1112 Q HN 0.197 nan 8.270 nan 0.000 0.511 1113 R N 2.147 122.650 120.500 0.004 0.000 2.543 1113 R HA 0.136 4.476 4.340 0.001 0.000 0.277 1113 R C -2.117 174.144 176.300 -0.065 0.000 1.074 1113 R CA -1.304 54.785 56.100 -0.019 0.000 1.076 1113 R CB 0.002 30.314 30.300 0.019 0.000 0.993 1113 R HN 0.035 nan 8.270 nan 0.000 0.459 1114 P HA 0.020 nan 4.420 nan 0.000 0.275 1114 P C -0.657 176.537 177.300 -0.177 0.000 1.266 1114 P CA -0.482 62.548 63.100 -0.117 0.000 0.793 1114 P CB 0.690 32.318 31.700 -0.120 0.000 1.074 1115 S N -0.833 114.781 115.700 -0.143 0.000 2.632 1115 S HA 0.250 4.720 4.470 0.001 0.000 0.271 1115 S C 0.980 175.469 174.600 -0.186 0.000 1.260 1115 S CA -0.403 57.710 58.200 -0.145 0.000 1.010 1115 S CB 0.040 63.213 63.200 -0.045 0.000 0.965 1115 S HN 0.203 nan 8.310 nan 0.000 0.534 1116 F N 0.833 120.722 119.950 -0.101 0.000 2.216 1116 F HA 0.060 4.587 4.527 0.000 0.000 0.300 1116 F C 2.698 178.422 175.800 -0.127 0.000 1.085 1116 F CA 1.360 59.255 58.000 -0.174 0.000 1.326 1116 F CB -0.449 38.455 39.000 -0.161 0.000 1.027 1116 F HN 0.661 nan 8.300 nan 0.000 0.497 1117 R N 0.477 121.038 120.500 0.101 0.000 2.073 1117 R HA -0.158 4.182 4.340 0.001 0.000 0.234 1117 R C 1.848 178.162 176.300 0.022 0.000 1.134 1117 R CA 1.958 58.092 56.100 0.056 0.000 0.952 1117 R CB -0.337 29.991 30.300 0.046 0.000 0.850 1117 R HN 0.108 nan 8.270 nan 0.000 0.433 1118 D N 0.438 120.836 120.400 -0.003 0.000 2.117 1118 D HA -0.153 4.487 4.640 0.001 0.000 0.197 1118 D C 1.971 178.259 176.300 -0.021 0.000 0.987 1118 D CA 1.073 55.063 54.000 -0.016 0.000 0.829 1118 D CB -0.129 40.651 40.800 -0.034 0.000 0.961 1118 D HN 0.264 nan 8.370 nan 0.000 0.460 1119 L N 0.763 121.959 121.223 -0.046 0.000 2.017 1119 L HA -0.159 4.181 4.340 0.001 0.000 0.208 1119 L C 2.584 179.459 176.870 0.008 0.000 1.073 1119 L CA 1.199 56.013 54.840 -0.044 0.000 0.745 1119 L CB -0.482 41.480 42.059 -0.161 0.000 0.894 1119 L HN -0.033 nan 8.230 nan 0.000 0.432 1120 A N 0.054 122.881 122.820 0.012 0.000 1.903 1120 A HA -0.285 4.035 4.320 0.001 0.000 0.219 1120 A C 2.233 179.842 177.584 0.040 0.000 1.191 1120 A CA 2.333 54.394 52.037 0.040 0.000 0.638 1120 A CB -0.851 18.174 19.000 0.041 0.000 0.823 1120 A HN 0.365 nan 8.150 nan 0.000 0.451 1121 L N -0.674 120.565 121.223 0.027 0.000 2.044 1121 L HA -0.055 4.285 4.340 0.001 0.000 0.205 1121 L C 2.452 179.335 176.870 0.021 0.000 1.075 1121 L CA 1.943 56.797 54.840 0.023 0.000 0.747 1121 L CB -0.488 41.580 42.059 0.015 0.000 0.903 1121 L HN 0.333 nan 8.230 nan 0.000 0.435 1122 R N -1.150 119.360 120.500 0.016 0.000 2.096 1122 R HA -0.102 4.238 4.340 0.001 0.000 0.235 1122 R C 2.135 178.451 176.300 0.026 0.000 1.127 1122 R CA 1.480 57.587 56.100 0.012 0.000 0.968 1122 R CB -0.509 29.790 30.300 -0.002 0.000 0.861 1122 R HN 0.300 nan 8.270 nan 0.000 0.440 1123 V N 1.353 121.296 119.914 0.048 0.000 2.358 1123 V HA -0.222 3.898 4.120 0.001 0.000 0.246 1123 V C 1.507 177.636 176.094 0.058 0.000 1.047 1123 V CA 1.827 64.168 62.300 0.070 0.000 1.035 1123 V CB -0.384 31.513 31.823 0.123 0.000 0.658 1123 V HN 0.262 nan 8.190 nan 0.000 0.452 1124 D N -0.312 120.118 120.400 0.050 0.000 2.144 1124 D HA -0.180 4.461 4.640 0.001 0.000 0.199 1124 D C 2.334 178.653 176.300 0.031 0.000 0.984 1124 D CA 1.214 55.239 54.000 0.040 0.000 0.834 1124 D CB -0.141 40.680 40.800 0.035 0.000 0.955 1124 D HN 0.542 nan 8.370 nan 0.000 0.465 1125 Q N -0.073 119.743 119.800 0.026 0.000 2.083 1125 Q HA -0.018 4.322 4.340 0.001 0.000 0.198 1125 Q C 2.483 178.496 176.000 0.021 0.000 0.969 1125 Q CA 0.615 56.430 55.803 0.020 0.000 0.838 1125 Q CB 0.094 28.840 28.738 0.013 0.000 0.900 1125 Q HN 0.317 nan 8.270 nan 0.000 0.436 1126 I N 0.481 121.065 120.570 0.024 0.000 2.179 1126 I HA -0.303 3.868 4.170 0.001 0.000 0.242 1126 I C 2.628 178.769 176.117 0.040 0.000 1.088 1126 I CA 1.120 62.435 61.300 0.026 0.000 1.357 1126 I CB -0.270 37.741 38.000 0.019 0.000 1.051 1126 I HN 0.156 nan 8.210 nan 0.000 0.409 1127 R N 0.744 121.272 120.500 0.046 0.000 2.105 1127 R HA -0.249 4.092 4.340 0.001 0.000 0.239 1127 R C 2.097 178.418 176.300 0.036 0.000 1.135 1127 R CA 2.051 58.181 56.100 0.049 0.000 0.967 1127 R CB -0.300 30.026 30.300 0.043 0.000 0.861 1127 R HN 0.427 nan 8.270 nan 0.000 0.442 1128 D N -0.232 120.185 120.400 0.028 0.000 2.120 1128 D HA -0.115 4.525 4.640 0.001 0.000 0.202 1128 D C 1.044 177.356 176.300 0.021 0.000 0.972 1128 D CA 0.795 54.808 54.000 0.021 0.000 0.837 1128 D CB -0.040 40.770 40.800 0.017 0.000 0.989 1128 D HN 0.210 nan 8.370 nan 0.000 0.469 1129 N N 0.577 119.290 118.700 0.022 0.000 2.272 1129 N HA -0.159 4.581 4.740 0.001 0.000 0.185 1129 N C 1.789 177.315 175.510 0.027 0.000 1.014 1129 N CA 0.557 53.619 53.050 0.021 0.000 0.870 1129 N CB -0.345 38.153 38.487 0.019 0.000 0.975 1129 N HN 0.390 nan 8.380 nan 0.000 0.433 1130 M N 0.016 119.637 119.600 0.036 0.000 2.388 1130 M HA 0.084 4.565 4.480 0.001 0.000 0.265 1130 M C 0.777 177.099 176.300 0.036 0.000 1.088 1130 M CA 0.245 55.573 55.300 0.047 0.000 1.134 1130 M CB 0.201 32.844 32.600 0.072 0.000 1.384 1130 M HN 0.036 nan 8.290 nan 0.000 0.447 1131 A N 0.000 122.836 122.820 0.027 0.000 2.254 1131 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1131 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1131 A CB 0.000 19.008 19.000 0.014 0.000 0.831 1131 A HN 0.000 nan 8.150 nan 0.000 0.486