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 3jy9_1_A DATA FIRST_RESID 842 DATA SEQUENCE TQFEERHLKF LQQLGKGXXG SVEMCRYDPL QDNTGEVVAV KKLQHSTEEH DATA SEQUENCE LRDFEREIEI LKSLQHDNIV KYKGVCYSXX XRNLKLIMEY LPYGSLRDYL DATA SEQUENCE QKHKERIDHI KLLQYTSQIC KGMEYLGTKR YIHRDLATRN ILVENENRVK DATA SEQUENCE IGDFGLTKVL PQDKEXXKVK EPGESPIFWY APESLTESKF SVASDVWSFG DATA SEQUENCE VVLYELFTYI EKSKSPPAEF MRMIGNDKQG QMIVFHLIEL LKNNGRLPRP DATA SEQUENCE DGCPDEIYMI MTECWNNNVN QRPSFRDLAL RVDQIRDNM 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 842 T HA 0.000 nan 4.350 nan 0.000 0.228 842 T C 0.000 174.612 174.700 -0.147 0.000 1.109 842 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 842 T CB 0.000 68.808 68.868 -0.101 0.000 0.612 843 Q N 1.658 121.380 119.800 -0.132 0.000 2.221 843 Q HA 0.544 4.957 4.340 0.123 0.000 0.242 843 Q C -0.944 174.870 176.000 -0.310 0.000 0.940 843 Q CA -0.257 55.499 55.803 -0.077 0.000 0.896 843 Q CB 0.945 29.715 28.738 0.053 0.000 1.226 843 Q HN 0.574 nan 8.270 nan 0.000 0.463 844 F N 0.834 120.729 119.950 -0.092 0.000 2.388 844 F HA 0.239 4.815 4.527 0.081 0.000 0.358 844 F C 0.709 176.542 175.800 0.055 0.000 1.122 844 F CA -0.529 57.320 58.000 -0.251 0.000 1.056 844 F CB 1.113 39.824 39.000 -0.480 0.000 1.155 844 F HN 0.270 nan 8.300 nan 0.000 0.461 845 E N 2.837 123.291 120.200 0.423 0.000 2.259 845 E HA 0.022 4.446 4.350 0.123 0.000 0.281 845 E C 0.882 177.652 176.600 0.284 0.000 1.037 845 E CA -0.300 56.280 56.400 0.300 0.000 0.854 845 E CB 1.060 30.889 29.700 0.215 0.000 1.051 845 E HN 0.590 nan 8.360 nan 0.000 0.409 846 E N 3.790 124.084 120.200 0.157 0.000 2.130 846 E HA -0.252 4.172 4.350 0.123 0.000 0.196 846 E C 1.904 178.548 176.600 0.075 0.000 0.998 846 E CA 1.344 57.815 56.400 0.119 0.000 0.806 846 E CB 0.087 29.831 29.700 0.074 0.000 0.738 846 E HN 0.544 nan 8.360 nan 0.000 0.459 847 R N -0.829 119.644 120.500 -0.044 0.000 2.152 847 R HA -0.111 4.303 4.340 0.123 0.000 0.232 847 R C 1.347 177.573 176.300 -0.123 0.000 1.117 847 R CA 1.784 57.797 56.100 -0.146 0.000 0.981 847 R CB -0.601 29.532 30.300 -0.278 0.000 0.870 847 R HN 0.304 nan 8.270 nan 0.000 0.451 848 H N -0.393 118.738 119.070 0.101 0.000 2.551 848 H HA 0.287 4.920 4.556 0.129 0.000 0.271 848 H C -0.037 175.337 175.328 0.077 0.000 0.984 848 H CA -0.582 55.467 56.048 0.002 0.000 1.164 848 H CB 0.557 30.198 29.762 -0.203 0.000 1.437 848 H HN 0.002 nan 8.280 nan 0.000 0.550 849 L N 2.792 124.201 121.223 0.310 0.000 2.342 849 L HA 0.151 4.565 4.340 0.123 0.000 0.285 849 L C -0.374 176.604 176.870 0.179 0.000 1.095 849 L CA -0.054 54.965 54.840 0.298 0.000 0.843 849 L CB 0.398 42.603 42.059 0.243 0.000 1.201 849 L HN 0.149 nan 8.230 nan 0.000 0.445 850 K N 4.414 124.898 120.400 0.141 0.000 2.183 850 K HA 0.259 4.652 4.320 0.123 0.000 0.274 850 K C -0.496 176.171 176.600 0.111 0.000 1.009 850 K CA -0.657 55.697 56.287 0.112 0.000 0.888 850 K CB 1.579 34.118 32.500 0.066 0.000 1.078 850 K HN 0.197 nan 8.250 nan 0.000 0.459 851 F N 3.829 123.780 119.950 0.002 0.000 2.538 851 F HA 0.015 4.616 4.527 0.124 0.000 0.371 851 F C 0.302 176.084 175.800 -0.030 0.000 1.087 851 F CA 0.287 58.276 58.000 -0.018 0.000 1.250 851 F CB 0.327 39.317 39.000 -0.017 0.000 1.110 851 F HN 0.481 nan 8.300 nan 0.000 0.570 852 L N 2.637 123.313 121.223 -0.912 0.000 2.588 852 L HA 0.311 4.725 4.340 0.123 0.000 0.194 852 L C -0.243 175.993 176.870 -1.058 0.000 1.070 852 L CA -0.072 54.332 54.840 -0.727 0.000 0.852 852 L CB 0.034 41.840 42.059 -0.422 0.000 1.199 852 L HN 0.571 nan 8.230 nan 0.000 0.486 853 Q N 0.110 119.213 119.800 -1.162 0.000 2.353 853 Q HA 0.224 4.637 4.340 0.123 0.000 0.275 853 Q C -1.563 174.245 176.000 -0.319 0.000 1.029 853 Q CA -0.475 54.942 55.803 -0.643 0.000 0.848 853 Q CB 2.450 30.988 28.738 -0.333 0.000 1.390 853 Q HN 0.020 nan 8.270 nan 0.000 0.401 854 Q N 3.696 123.527 119.800 0.052 0.000 2.267 854 Q HA 0.262 4.676 4.340 0.123 0.000 0.255 854 Q C -0.382 175.650 176.000 0.054 0.000 0.923 854 Q CA 0.018 55.916 55.803 0.158 0.000 0.925 854 Q CB 0.905 29.779 28.738 0.227 0.000 1.195 854 Q HN 0.862 nan 8.270 nan 0.000 0.417 855 L N 2.421 123.673 121.223 0.047 0.000 2.470 855 L HA 0.447 4.861 4.340 0.123 0.000 0.219 855 L C 0.845 177.743 176.870 0.047 0.000 1.071 855 L CA 0.418 55.287 54.840 0.049 0.000 0.850 855 L CB 0.666 42.771 42.059 0.077 0.000 1.040 855 L HN 0.792 nan 8.230 nan 0.000 0.475 856 G N 0.003 108.825 108.800 0.038 0.000 2.377 856 G HA2 0.353 4.387 3.960 0.123 0.000 0.297 856 G HA3 0.353 4.387 3.960 0.123 0.000 0.297 856 G C -1.836 173.066 174.900 0.004 0.000 1.547 856 G CA -0.731 44.382 45.100 0.022 0.000 0.833 856 G HN -0.143 nan 8.290 nan 0.000 0.583 857 K N -0.452 119.942 120.400 -0.010 0.000 2.509 857 K HA 0.903 5.296 4.320 0.123 0.000 0.266 857 K C -0.170 176.409 176.600 -0.035 0.000 0.987 857 K CA -0.566 55.701 56.287 -0.034 0.000 0.868 857 K CB 2.760 35.233 32.500 -0.046 0.000 1.421 857 K HN 1.914 nan 8.250 nan 0.000 0.444 862 S N -1.684 113.927 115.700 -0.149 0.000 2.564 862 S HA 0.775 5.319 4.470 0.123 0.000 0.274 862 S C -1.339 173.235 174.600 -0.045 0.000 1.124 862 S CA -0.636 57.514 58.200 -0.084 0.000 0.869 862 S CB 1.971 65.122 63.200 -0.081 0.000 1.105 862 S HN 1.290 nan 8.310 nan 0.000 0.472 863 V N 2.312 122.225 119.914 -0.003 0.000 2.448 863 V HA 0.561 4.754 4.120 0.123 0.000 0.295 863 V C -0.388 175.733 176.094 0.046 0.000 1.025 863 V CA -0.511 61.805 62.300 0.026 0.000 0.859 863 V CB 1.264 33.113 31.823 0.043 0.000 0.988 863 V HN 0.983 nan 8.190 nan 0.000 0.431 864 E N 3.494 123.724 120.200 0.050 0.000 2.244 864 E HA 0.519 4.943 4.350 0.123 0.000 0.266 864 E C -0.676 175.895 176.600 -0.047 0.000 0.914 864 E CA -0.878 55.555 56.400 0.054 0.000 0.794 864 E CB 2.605 32.413 29.700 0.180 0.000 1.210 864 E HN 0.610 nan 8.360 nan 0.000 0.414 865 M N 2.638 122.131 119.600 -0.178 0.000 2.120 865 M HA 0.274 4.827 4.480 0.123 0.000 0.354 865 M C -1.372 174.743 176.300 -0.309 0.000 1.287 865 M CA -0.099 55.000 55.300 -0.336 0.000 1.103 865 M CB 0.019 32.315 32.600 -0.508 0.000 1.623 865 M HN 0.602 nan 8.290 nan 0.000 0.471 866 C N 3.626 122.804 119.300 -0.204 0.000 2.848 866 C HA 0.659 5.193 4.460 0.123 0.000 0.317 866 C C -0.233 174.712 174.990 -0.075 0.000 1.260 866 C CA -0.981 57.971 59.018 -0.112 0.000 1.656 866 C CB 2.218 29.960 27.740 0.002 0.000 2.174 866 C HN 0.888 nan 8.230 nan 0.000 0.479 867 R N 0.723 121.214 120.500 -0.015 0.000 2.343 867 R HA 0.361 4.775 4.340 0.123 0.000 0.320 867 R C -1.679 174.700 176.300 0.132 0.000 0.956 867 R CA -0.358 55.761 56.100 0.031 0.000 0.836 867 R CB 0.659 30.951 30.300 -0.012 0.000 1.151 867 R HN 0.811 nan 8.270 nan 0.000 0.450 868 Y N 3.870 124.206 120.300 0.060 0.000 2.585 868 Y HA 0.134 4.704 4.550 0.034 0.000 0.354 868 Y C -0.732 175.215 175.900 0.077 0.000 1.024 868 Y CA -0.285 57.890 58.100 0.126 0.000 1.321 868 Y CB 0.604 39.211 38.460 0.245 0.000 1.151 868 Y HN 0.601 nan 8.280 nan 0.000 0.525 869 D N 8.448 128.632 120.400 -0.359 0.000 2.607 869 D HA 0.284 4.997 4.640 0.123 0.000 0.318 869 D C -1.921 174.093 176.300 -0.478 0.000 1.212 869 D CA -2.020 51.802 54.000 -0.297 0.000 0.861 869 D CB 0.883 41.611 40.800 -0.121 0.000 1.064 869 D HN 0.287 nan 8.370 nan 0.000 0.500 870 P HA -0.132 nan 4.420 nan 0.000 0.220 870 P C 1.253 178.152 177.300 -0.669 0.000 1.148 870 P CA 0.383 62.861 63.100 -1.036 0.000 0.803 870 P CB 0.518 31.803 31.700 -0.690 0.000 0.782 871 L N -0.756 120.246 121.223 -0.368 0.000 2.610 871 L HA 0.059 4.473 4.340 0.123 0.000 0.232 871 L C 1.498 178.276 176.870 -0.154 0.000 1.149 871 L CA 0.988 55.699 54.840 -0.215 0.000 0.872 871 L CB -1.581 40.391 42.059 -0.144 0.000 0.992 871 L HN 0.034 nan 8.230 nan 0.000 0.447 872 Q N -0.612 119.092 119.800 -0.160 0.000 2.332 872 Q HA -0.280 4.133 4.340 0.123 0.000 0.222 872 Q C 0.120 176.090 176.000 -0.051 0.000 0.758 872 Q CA 1.127 56.884 55.803 -0.076 0.000 1.355 872 Q CB -1.385 27.333 28.738 -0.033 0.000 1.705 872 Q HN 0.743 nan 8.270 nan 0.000 0.638 873 D N -1.002 119.362 120.400 -0.060 0.000 2.615 873 D HA 0.101 4.814 4.640 0.123 0.000 0.236 873 D C 0.008 176.286 176.300 -0.037 0.000 1.233 873 D CA -0.393 53.582 54.000 -0.041 0.000 0.829 873 D CB -0.034 40.743 40.800 -0.039 0.000 1.024 873 D HN 0.164 nan 8.370 nan 0.000 0.490 874 N N -0.003 118.673 118.700 -0.040 0.000 2.681 874 N HA -0.214 4.599 4.740 0.123 0.000 0.250 874 N C 0.788 176.280 175.510 -0.029 0.000 1.133 874 N CA 1.623 54.653 53.050 -0.033 0.000 0.732 874 N CB -1.977 36.495 38.487 -0.024 0.000 1.107 874 N HN 0.645 nan 8.380 nan 0.000 0.559 875 T N -3.670 110.863 114.554 -0.035 0.000 3.107 875 T HA 0.315 4.739 4.350 0.123 0.000 0.249 875 T C 1.108 175.798 174.700 -0.018 0.000 1.096 875 T CA 0.247 62.332 62.100 -0.024 0.000 1.012 875 T CB 0.323 69.176 68.868 -0.026 0.000 0.977 875 T HN 0.356 nan 8.240 nan 0.000 0.527 876 G N 0.643 109.427 108.800 -0.026 0.000 2.616 876 G HA2 0.394 4.427 3.960 0.123 0.000 0.268 876 G HA3 0.394 4.427 3.960 0.123 0.000 0.268 876 G C -0.643 174.282 174.900 0.042 0.000 1.213 876 G CA -0.769 44.327 45.100 -0.006 0.000 0.926 876 G HN 0.536 nan 8.290 nan 0.000 0.523 877 E N -0.799 119.461 120.200 0.101 0.000 2.338 877 E HA 0.267 4.691 4.350 0.123 0.000 0.272 877 E C -0.342 176.320 176.600 0.103 0.000 1.029 877 E CA -0.540 55.928 56.400 0.112 0.000 0.872 877 E CB 0.922 30.715 29.700 0.154 0.000 1.015 877 E HN 0.081 nan 8.360 nan 0.000 0.417 878 V N 5.393 125.346 119.914 0.065 0.000 2.546 878 V HA 0.258 4.452 4.120 0.123 0.000 0.284 878 V C 0.204 176.322 176.094 0.041 0.000 1.050 878 V CA -0.200 62.106 62.300 0.010 0.000 0.981 878 V CB 0.963 32.756 31.823 -0.049 0.000 0.990 878 V HN 0.563 nan 8.190 nan 0.000 0.474 879 V N 2.154 122.059 119.914 -0.015 0.000 3.130 879 V HA 1.013 5.207 4.120 0.123 0.000 0.310 879 V C -0.214 175.866 176.094 -0.024 0.000 1.158 879 V CA -1.053 61.253 62.300 0.010 0.000 1.029 879 V CB 1.929 33.723 31.823 -0.048 0.000 1.057 879 V HN 1.003 nan 8.190 nan 0.000 0.436 880 A N 1.454 124.296 122.820 0.037 0.000 2.292 880 A HA 0.844 5.238 4.320 0.123 0.000 0.319 880 A C -0.573 176.996 177.584 -0.026 0.000 1.206 880 A CA -0.620 51.444 52.037 0.045 0.000 0.835 880 A CB 1.185 20.271 19.000 0.144 0.000 1.164 880 A HN 1.395 nan 8.150 nan 0.000 0.505 881 V N 3.241 123.144 119.914 -0.018 0.000 2.444 881 V HA 0.366 4.560 4.120 0.123 0.000 0.294 881 V C 0.063 176.170 176.094 0.021 0.000 1.022 881 V CA -0.636 61.649 62.300 -0.026 0.000 0.850 881 V CB 1.520 33.327 31.823 -0.028 0.000 0.992 881 V HN 0.950 nan 8.190 nan 0.000 0.426 882 K N 5.525 125.960 120.400 0.058 0.000 2.159 882 K HA 0.687 5.081 4.320 0.123 0.000 0.266 882 K C -0.450 176.205 176.600 0.092 0.000 0.975 882 K CA -0.634 55.696 56.287 0.072 0.000 0.865 882 K CB 1.195 33.776 32.500 0.134 0.000 1.087 882 K HN 0.825 nan 8.250 nan 0.000 0.446 883 K N 3.500 123.854 120.400 -0.076 0.000 2.509 883 K HA 0.393 4.786 4.320 0.123 0.000 0.266 883 K C -1.252 175.147 176.600 -0.336 0.000 0.987 883 K CA -0.983 55.222 56.287 -0.137 0.000 0.868 883 K CB 1.202 33.681 32.500 -0.036 0.000 1.421 883 K HN 0.393 nan 8.250 nan 0.000 0.444 884 L N 2.220 123.234 121.223 -0.348 0.000 2.350 884 L HA 0.182 4.595 4.340 0.123 0.000 0.275 884 L C 0.762 177.496 176.870 -0.226 0.000 1.099 884 L CA -0.387 54.247 54.840 -0.342 0.000 0.808 884 L CB 1.552 43.442 42.059 -0.283 0.000 1.149 884 L HN 0.850 nan 8.230 nan 0.000 0.442 885 Q N 0.347 119.981 119.800 -0.276 0.000 2.373 885 Q HA 0.088 4.502 4.340 0.123 0.000 0.210 885 Q C -0.340 175.456 176.000 -0.341 0.000 0.913 885 Q CA 0.898 56.511 55.803 -0.317 0.000 0.911 885 Q CB 0.543 29.046 28.738 -0.392 0.000 1.040 885 Q HN 0.418 nan 8.270 nan 0.000 0.521 886 H N -0.184 118.788 119.070 -0.163 0.000 2.697 886 H HA 0.354 4.984 4.556 0.124 0.000 0.270 886 H C -0.687 174.553 175.328 -0.146 0.000 1.188 886 H CA -0.373 55.581 56.048 -0.157 0.000 1.322 886 H CB 0.751 30.381 29.762 -0.220 0.000 1.405 886 H HN 0.015 nan 8.280 nan 0.000 0.502 887 S N 1.826 117.551 115.700 0.043 0.000 3.548 887 S HA 0.079 4.623 4.470 0.123 0.000 0.195 887 S C 1.016 175.663 174.600 0.078 0.000 1.432 887 S CA -0.854 57.376 58.200 0.049 0.000 1.087 887 S CB -0.578 62.649 63.200 0.044 0.000 1.337 887 S HN 0.613 nan 8.310 nan 0.000 0.505 888 T N -0.551 114.063 114.554 0.100 0.000 2.856 888 T HA 0.119 4.542 4.350 0.123 0.000 0.306 888 T C 1.310 176.092 174.700 0.137 0.000 1.062 888 T CA -0.483 61.692 62.100 0.125 0.000 1.083 888 T CB 0.521 69.496 68.868 0.178 0.000 0.984 888 T HN 0.594 nan 8.240 nan 0.000 0.542 889 E N 0.694 120.951 120.200 0.095 0.000 2.153 889 E HA -0.242 4.181 4.350 0.123 0.000 0.194 889 E C 1.889 178.529 176.600 0.067 0.000 0.988 889 E CA 1.410 57.855 56.400 0.075 0.000 0.811 889 E CB -0.218 29.512 29.700 0.050 0.000 0.746 889 E HN 0.909 nan 8.360 nan 0.000 0.466 890 E N 0.934 121.167 120.200 0.055 0.000 2.047 890 E HA -0.216 4.208 4.350 0.123 0.000 0.191 890 E C 1.876 178.440 176.600 -0.060 0.000 0.987 890 E CA 1.311 57.695 56.400 -0.027 0.000 0.799 890 E CB -0.083 29.562 29.700 -0.090 0.000 0.752 890 E HN 0.411 nan 8.360 nan 0.000 0.449 891 H N 0.222 119.316 119.070 0.040 0.000 2.353 891 H HA -0.067 4.562 4.556 0.122 0.000 0.300 891 H C 2.069 177.456 175.328 0.097 0.000 1.090 891 H CA 1.597 57.674 56.048 0.048 0.000 1.327 891 H CB -0.081 29.697 29.762 0.027 0.000 1.383 891 H HN 0.138 nan 8.280 nan 0.000 0.508 892 L N 0.407 121.762 121.223 0.220 0.000 1.997 892 L HA -0.283 4.130 4.340 0.123 0.000 0.216 892 L C 2.629 179.603 176.870 0.173 0.000 1.074 892 L CA 1.883 56.853 54.840 0.216 0.000 0.763 892 L CB -0.530 41.623 42.059 0.156 0.000 0.890 892 L HN 0.349 nan 8.230 nan 0.000 0.434 893 R N -0.122 120.439 120.500 0.102 0.000 2.120 893 R HA -0.181 4.232 4.340 0.123 0.000 0.234 893 R C 1.723 178.053 176.300 0.051 0.000 1.123 893 R CA 1.731 57.866 56.100 0.057 0.000 0.975 893 R CB -0.088 30.229 30.300 0.028 0.000 0.866 893 R HN 0.350 nan 8.270 nan 0.000 0.446 894 D N -0.140 120.293 120.400 0.055 0.000 2.144 894 D HA -0.154 4.560 4.640 0.123 0.000 0.200 894 D C 1.426 177.809 176.300 0.138 0.000 0.978 894 D CA 0.864 54.895 54.000 0.051 0.000 0.833 894 D CB -0.237 40.566 40.800 0.004 0.000 0.961 894 D HN 0.170 nan 8.370 nan 0.000 0.470 895 F N 1.523 121.478 119.950 0.008 0.000 2.206 895 F HA -0.001 4.599 4.527 0.121 0.000 0.298 895 F C 2.166 177.965 175.800 -0.002 0.000 1.090 895 F CA 1.044 59.051 58.000 0.012 0.000 1.323 895 F CB -0.315 38.703 39.000 0.031 0.000 1.028 895 F HN -0.104 nan 8.300 nan 0.000 0.492 896 E N -0.199 119.979 120.200 -0.036 0.000 2.153 896 E HA -0.188 4.236 4.350 0.123 0.000 0.194 896 E C 2.406 178.938 176.600 -0.113 0.000 0.988 896 E CA 1.027 57.340 56.400 -0.146 0.000 0.811 896 E CB -0.016 29.654 29.700 -0.050 0.000 0.746 896 E HN 0.332 nan 8.360 nan 0.000 0.466 897 R N 0.116 120.583 120.500 -0.055 0.000 2.075 897 R HA -0.131 4.283 4.340 0.123 0.000 0.232 897 R C 2.369 178.605 176.300 -0.107 0.000 1.126 897 R CA 1.381 57.438 56.100 -0.072 0.000 0.963 897 R CB -0.178 30.095 30.300 -0.046 0.000 0.858 897 R HN 0.247 nan 8.270 nan 0.000 0.435 898 E N 1.045 121.212 120.200 -0.056 0.000 2.085 898 E HA -0.211 4.213 4.350 0.123 0.000 0.194 898 E C 1.905 178.435 176.600 -0.117 0.000 0.994 898 E CA 1.219 57.595 56.400 -0.041 0.000 0.801 898 E CB -0.035 29.738 29.700 0.122 0.000 0.743 898 E HN 0.290 nan 8.360 nan 0.000 0.453 899 I N 1.108 121.569 120.570 -0.182 0.000 2.179 899 I HA -0.248 3.996 4.170 0.123 0.000 0.242 899 I C 2.409 178.383 176.117 -0.238 0.000 1.088 899 I CA 1.065 62.238 61.300 -0.212 0.000 1.357 899 I CB -0.288 37.520 38.000 -0.320 0.000 1.051 899 I HN 0.128 nan 8.210 nan 0.000 0.409 900 E N 0.768 120.840 120.200 -0.214 0.000 2.150 900 E HA -0.154 4.269 4.350 0.123 0.000 0.193 900 E C 2.250 178.710 176.600 -0.234 0.000 0.985 900 E CA 1.139 57.413 56.400 -0.211 0.000 0.814 900 E CB -0.172 29.448 29.700 -0.134 0.000 0.752 900 E HN 0.545 nan 8.360 nan 0.000 0.466 901 I N 0.598 120.995 120.570 -0.287 0.000 2.113 901 I HA -0.285 3.959 4.170 0.123 0.000 0.238 901 I C 2.517 178.395 176.117 -0.398 0.000 1.070 901 I CA 0.742 61.773 61.300 -0.449 0.000 1.332 901 I CB -0.280 37.342 38.000 -0.630 0.000 1.044 901 I HN 0.077 nan 8.210 nan 0.000 0.402 902 L N 1.204 122.192 121.223 -0.392 0.000 2.042 902 L HA -0.244 4.170 4.340 0.123 0.000 0.210 902 L C 2.515 179.213 176.870 -0.287 0.000 1.076 902 L CA 1.922 56.537 54.840 -0.376 0.000 0.749 902 L CB -0.622 41.318 42.059 -0.199 0.000 0.893 902 L HN 0.130 nan 8.230 nan 0.000 0.432 903 K N -0.843 119.271 120.400 -0.475 0.000 2.103 903 K HA -0.168 4.226 4.320 0.123 0.000 0.207 903 K C 1.962 178.381 176.600 -0.302 0.000 1.048 903 K CA 1.560 57.411 56.287 -0.725 0.000 0.930 903 K CB -0.225 31.630 32.500 -1.075 0.000 0.716 903 K HN 0.546 nan 8.250 nan 0.000 0.444 904 S N -0.012 115.583 115.700 -0.174 0.000 2.607 904 S HA 0.072 4.616 4.470 0.123 0.000 0.224 904 S C 0.544 175.181 174.600 0.061 0.000 0.969 904 S CA -0.238 57.944 58.200 -0.030 0.000 0.927 904 S CB -0.230 62.996 63.200 0.044 0.000 0.772 904 S HN 0.173 nan 8.310 nan 0.000 0.533 905 L N 2.779 124.035 121.223 0.054 0.000 2.282 905 L HA 0.466 4.880 4.340 0.123 0.000 0.288 905 L C -0.262 176.716 176.870 0.180 0.000 1.033 905 L CA -0.482 54.482 54.840 0.206 0.000 0.807 905 L CB 1.329 43.460 42.059 0.119 0.000 1.209 905 L HN 0.347 nan 8.230 nan 0.000 0.423 906 Q N 4.409 124.349 119.800 0.233 0.000 2.337 906 Q HA 0.443 4.856 4.340 0.123 0.000 0.260 906 Q C -1.442 174.460 176.000 -0.163 0.000 0.982 906 Q CA -0.678 55.153 55.803 0.047 0.000 0.734 906 Q CB 2.384 31.149 28.738 0.045 0.000 1.272 906 Q HN 0.642 nan 8.270 nan 0.000 0.461 907 H N 2.351 121.260 119.070 -0.268 0.000 3.079 907 H HA 0.139 4.768 4.556 0.122 0.000 0.356 907 H C -0.519 174.700 175.328 -0.183 0.000 1.221 907 H CA -0.321 55.483 56.048 -0.408 0.000 1.185 907 H CB 2.136 31.469 29.762 -0.714 0.000 1.882 907 H HN 0.500 nan 8.280 nan 0.000 0.543 908 D N 1.914 122.094 120.400 -0.367 0.000 2.221 908 D HA -0.124 4.589 4.640 0.123 0.000 0.204 908 D C 0.285 176.628 176.300 0.071 0.000 0.982 908 D CA 1.296 55.224 54.000 -0.120 0.000 0.857 908 D CB 0.128 40.821 40.800 -0.178 0.000 0.934 908 D HN 0.491 nan 8.370 nan 0.000 0.475 909 N N -0.282 118.619 118.700 0.334 0.000 2.389 909 N HA 0.155 4.969 4.740 0.123 0.000 0.260 909 N C -0.589 175.017 175.510 0.161 0.000 1.191 909 N CA -0.102 53.071 53.050 0.205 0.000 0.885 909 N CB 1.071 39.667 38.487 0.182 0.000 1.162 909 N HN 0.002 nan 8.380 nan 0.000 0.512 910 I N 0.916 121.593 120.570 0.178 0.000 2.499 910 I HA 0.207 4.451 4.170 0.123 0.000 0.288 910 I C 0.268 176.481 176.117 0.160 0.000 1.048 910 I CA -0.983 60.437 61.300 0.201 0.000 1.062 910 I CB 1.652 39.782 38.000 0.217 0.000 1.238 910 I HN -0.172 nan 8.210 nan 0.000 0.426 911 V N 7.121 127.152 119.914 0.196 0.000 2.752 911 V HA -0.092 4.101 4.120 0.123 0.000 0.306 911 V C 0.659 176.821 176.094 0.114 0.000 1.099 911 V CA 0.504 62.892 62.300 0.147 0.000 1.240 911 V CB 0.260 32.190 31.823 0.178 0.000 0.887 911 V HN 0.709 nan 8.190 nan 0.000 0.499 912 K N 6.089 126.540 120.400 0.084 0.000 2.312 912 K HA 0.203 4.596 4.320 0.123 0.000 0.287 912 K C -0.502 176.151 176.600 0.089 0.000 1.062 912 K CA -0.330 56.008 56.287 0.084 0.000 0.934 912 K CB 0.675 33.211 32.500 0.060 0.000 1.027 912 K HN 0.740 nan 8.250 nan 0.000 0.478 913 Y N 3.196 123.487 120.300 -0.015 0.000 2.610 913 Y HA -0.140 4.493 4.550 0.138 0.000 0.332 913 Y C 0.527 176.420 175.900 -0.012 0.000 1.201 913 Y CA 1.022 59.102 58.100 -0.033 0.000 1.465 913 Y CB 0.650 39.080 38.460 -0.049 0.000 1.283 913 Y HN 0.580 nan 8.280 nan 0.000 0.563 914 K N 3.597 123.599 120.400 -0.664 0.000 2.424 914 K HA 0.431 4.825 4.320 0.123 0.000 0.198 914 K C 0.343 176.577 176.600 -0.611 0.000 1.190 914 K CA 0.377 56.394 56.287 -0.451 0.000 0.935 914 K CB 1.021 33.395 32.500 -0.210 0.000 1.087 914 K HN 0.895 nan 8.250 nan 0.000 0.524 915 G N 0.058 108.199 108.800 -1.099 0.000 2.325 915 G HA2 0.338 4.371 3.960 0.123 0.000 0.295 915 G HA3 0.338 4.371 3.960 0.123 0.000 0.295 915 G C -1.910 172.715 174.900 -0.459 0.000 1.274 915 G CA -0.705 44.070 45.100 -0.541 0.000 0.857 915 G HN -0.133 nan 8.290 nan 0.000 0.499 916 V N -0.570 119.255 119.914 -0.149 0.000 2.841 916 V HA 0.593 4.787 4.120 0.123 0.000 0.310 916 V C -0.583 175.364 176.094 -0.245 0.000 1.090 916 V CA -0.648 61.487 62.300 -0.275 0.000 0.930 916 V CB 1.623 33.249 31.823 -0.329 0.000 1.014 916 V HN 1.314 nan 8.190 nan 0.000 0.425 917 C N 5.616 124.740 119.300 -0.293 0.000 2.298 917 C HA 0.771 5.305 4.460 0.123 0.000 0.323 917 C C -0.538 174.330 174.990 -0.204 0.000 1.284 917 C CA -0.549 58.397 59.018 -0.119 0.000 1.577 917 C CB -0.476 27.247 27.740 -0.029 0.000 2.249 917 C HN 0.757 nan 8.230 nan 0.000 0.497 918 Y N 3.908 124.243 120.300 0.059 0.000 2.374 918 Y HA 0.710 5.333 4.550 0.122 0.000 0.322 918 Y C 1.038 176.966 175.900 0.046 0.000 1.275 918 Y CA 0.547 58.676 58.100 0.048 0.000 1.307 918 Y CB 1.587 40.071 38.460 0.040 0.000 1.282 918 Y HN 0.923 nan 8.280 nan 0.000 0.509 924 N N 2.948 121.717 118.700 0.115 0.000 2.765 924 N HA 0.262 5.076 4.740 0.123 0.000 0.277 924 N C -0.888 174.682 175.510 0.100 0.000 1.750 924 N CA -0.147 52.966 53.050 0.105 0.000 0.827 924 N CB 0.546 39.075 38.487 0.070 0.000 1.200 924 N HN 0.350 nan 8.380 nan 0.000 0.494 925 L N 1.100 122.389 121.223 0.110 0.000 2.506 925 L HA 0.135 4.549 4.340 0.123 0.000 0.281 925 L C 0.485 177.425 176.870 0.116 0.000 1.228 925 L CA 0.423 55.261 54.840 -0.003 0.000 0.850 925 L CB 0.201 42.187 42.059 -0.123 0.000 1.110 925 L HN 0.042 nan 8.230 nan 0.000 0.496 926 K N 2.434 122.819 120.400 -0.025 0.000 2.345 926 K HA 0.506 4.900 4.320 0.123 0.000 0.255 926 K C -1.218 175.335 176.600 -0.077 0.000 0.934 926 K CA -0.902 55.410 56.287 0.040 0.000 0.801 926 K CB 2.310 34.798 32.500 -0.021 0.000 1.137 926 K HN 0.265 nan 8.250 nan 0.000 0.424 927 L N 4.690 125.943 121.223 0.049 0.000 2.260 927 L HA 0.357 4.771 4.340 0.123 0.000 0.289 927 L C -1.021 175.753 176.870 -0.160 0.000 1.057 927 L CA -0.319 54.472 54.840 -0.082 0.000 0.811 927 L CB 0.406 42.495 42.059 0.050 0.000 1.184 927 L HN 0.446 nan 8.230 nan 0.000 0.429 928 I N 6.683 127.028 120.570 -0.375 0.000 2.331 928 I HA 0.436 4.679 4.170 0.123 0.000 0.292 928 I C 0.178 176.032 176.117 -0.438 0.000 0.998 928 I CA -0.106 60.883 61.300 -0.520 0.000 1.267 928 I CB 0.835 38.181 38.000 -1.090 0.000 1.386 928 I HN 0.756 nan 8.210 nan 0.000 0.476 929 M N 4.389 123.838 119.600 -0.252 0.000 2.667 929 M HA 0.375 4.929 4.480 0.123 0.000 0.286 929 M C -0.225 176.041 176.300 -0.057 0.000 1.270 929 M CA -0.915 54.305 55.300 -0.134 0.000 0.826 929 M CB 2.596 35.182 32.600 -0.024 0.000 1.743 929 M HN 0.525 nan 8.290 nan 0.000 0.460 930 E N 0.683 120.881 120.200 -0.003 0.000 2.415 930 E HA 0.021 4.444 4.350 0.123 0.000 0.262 930 E C -1.458 175.204 176.600 0.103 0.000 1.038 930 E CA -0.220 56.208 56.400 0.047 0.000 0.921 930 E CB 0.577 30.301 29.700 0.041 0.000 0.950 930 E HN 0.519 nan 8.360 nan 0.000 0.438 931 Y N 3.712 124.009 120.300 -0.004 0.000 2.404 931 Y HA 0.248 4.866 4.550 0.113 0.000 0.344 931 Y C -0.860 175.052 175.900 0.020 0.000 0.995 931 Y CA -0.907 57.195 58.100 0.003 0.000 1.201 931 Y CB 0.521 38.977 38.460 -0.007 0.000 1.151 931 Y HN 0.463 nan 8.280 nan 0.000 0.517 932 L N 10.150 131.090 121.223 -0.473 0.000 2.270 932 L HA 0.295 4.709 4.340 0.123 0.000 0.286 932 L C -1.574 174.894 176.870 -0.669 0.000 1.059 932 L CA -1.773 52.819 54.840 -0.414 0.000 0.839 932 L CB 1.118 43.071 42.059 -0.178 0.000 1.221 932 L HN 0.583 nan 8.230 nan 0.000 0.431 933 P HA -0.133 nan 4.420 nan 0.000 0.223 933 P C 0.917 178.056 177.300 -0.268 0.000 1.151 933 P CA 1.089 63.858 63.100 -0.551 0.000 0.787 933 P CB 0.092 31.642 31.700 -0.251 0.000 0.788 934 Y N -0.247 119.956 120.300 -0.162 0.000 2.529 934 Y HA 0.229 4.851 4.550 0.120 0.000 0.290 934 Y C 1.925 177.817 175.900 -0.014 0.000 1.177 934 Y CA 0.681 58.763 58.100 -0.030 0.000 1.305 934 Y CB -0.628 37.784 38.460 -0.081 0.000 1.047 934 Y HN 0.047 nan 8.280 nan 0.000 0.522 935 G N 0.331 109.146 108.800 0.025 0.000 2.562 935 G HA2 -0.296 3.738 3.960 0.123 0.000 0.250 935 G HA3 -0.296 3.738 3.960 0.123 0.000 0.250 935 G C -0.020 174.894 174.900 0.022 0.000 1.269 935 G CA -0.264 44.851 45.100 0.024 0.000 0.919 935 G HN 0.570 nan 8.290 nan 0.000 0.574 936 S N -0.521 115.205 115.700 0.044 0.000 2.601 936 S HA 0.504 5.047 4.470 0.123 0.000 0.271 936 S C 1.433 176.064 174.600 0.052 0.000 1.305 936 S CA 0.287 58.502 58.200 0.025 0.000 1.022 936 S CB 1.701 64.919 63.200 0.031 0.000 0.940 936 S HN 1.877 nan 8.310 nan 0.000 0.525 937 L N 1.759 122.984 121.223 0.003 0.000 2.083 937 L HA -0.002 4.412 4.340 0.123 0.000 0.209 937 L C 2.657 179.600 176.870 0.121 0.000 1.083 937 L CA 1.825 56.678 54.840 0.021 0.000 0.752 937 L CB -1.039 40.987 42.059 -0.056 0.000 0.899 937 L HN 0.965 nan 8.230 nan 0.000 0.433 938 R N -0.568 119.987 120.500 0.091 0.000 2.080 938 R HA -0.188 4.226 4.340 0.123 0.000 0.236 938 R C 1.897 178.266 176.300 0.114 0.000 1.137 938 R CA 2.088 58.250 56.100 0.102 0.000 0.943 938 R CB -0.339 30.011 30.300 0.082 0.000 0.846 938 R HN 0.390 nan 8.270 nan 0.000 0.431 939 D N -0.646 119.821 120.400 0.111 0.000 2.144 939 D HA -0.184 4.530 4.640 0.123 0.000 0.200 939 D C 1.600 177.979 176.300 0.132 0.000 0.978 939 D CA 1.104 55.164 54.000 0.100 0.000 0.833 939 D CB -0.402 40.452 40.800 0.089 0.000 0.961 939 D HN 0.329 nan 8.370 nan 0.000 0.470 940 Y N 0.973 121.315 120.300 0.069 0.000 2.145 940 Y HA -0.183 4.442 4.550 0.124 0.000 0.286 940 Y C 2.132 178.139 175.900 0.180 0.000 1.145 940 Y CA 1.049 59.232 58.100 0.139 0.000 1.148 940 Y CB -0.281 38.269 38.460 0.150 0.000 0.981 940 Y HN -0.086 nan 8.280 nan 0.000 0.507 941 L N 0.834 122.208 121.223 0.252 0.000 2.017 941 L HA -0.223 4.191 4.340 0.123 0.000 0.208 941 L C 2.353 179.288 176.870 0.108 0.000 1.073 941 L CA 1.856 56.808 54.840 0.188 0.000 0.745 941 L CB -1.183 40.991 42.059 0.192 0.000 0.894 941 L HN 0.336 nan 8.230 nan 0.000 0.432 942 Q N -0.533 119.315 119.800 0.080 0.000 2.118 942 Q HA -0.342 4.072 4.340 0.123 0.000 0.211 942 Q C 2.297 178.278 176.000 -0.032 0.000 0.998 942 Q CA 2.619 58.445 55.803 0.038 0.000 0.872 942 Q CB -0.241 28.517 28.738 0.033 0.000 0.925 942 Q HN 0.535 nan 8.270 nan 0.000 0.414 943 K N -0.568 119.759 120.400 -0.121 0.000 2.076 943 K HA -0.117 4.276 4.320 0.123 0.000 0.204 943 K C 1.067 177.492 176.600 -0.293 0.000 1.051 943 K CA 1.035 57.173 56.287 -0.249 0.000 0.949 943 K CB 0.173 32.444 32.500 -0.382 0.000 0.726 943 K HN 0.279 nan 8.250 nan 0.000 0.443 944 H N 1.114 120.077 119.070 -0.179 0.000 2.507 944 H HA 0.158 4.787 4.556 0.122 0.000 0.294 944 H C 0.489 175.759 175.328 -0.096 0.000 1.064 944 H CA -0.100 55.838 56.048 -0.184 0.000 1.138 944 H CB 0.355 29.902 29.762 -0.358 0.000 1.515 944 H HN 0.204 nan 8.280 nan 0.000 0.547 945 K N 1.161 121.581 120.400 0.033 0.000 2.599 945 K HA -0.280 4.114 4.320 0.123 0.000 0.218 945 K C 1.043 177.576 176.600 -0.112 0.000 0.668 945 K CA 1.867 58.160 56.287 0.010 0.000 0.847 945 K CB -0.145 32.307 32.500 -0.080 0.000 0.266 945 K HN 0.349 nan 8.250 nan 0.000 1.059 946 E N 0.691 120.684 120.200 -0.344 0.000 2.494 946 E HA -0.045 4.379 4.350 0.123 0.000 0.193 946 E C 1.480 177.976 176.600 -0.174 0.000 1.074 946 E CA -0.032 56.086 56.400 -0.470 0.000 0.867 946 E CB 0.086 29.431 29.700 -0.592 0.000 0.924 946 E HN 0.244 nan 8.360 nan 0.000 0.502 947 R N 0.333 120.785 120.500 -0.081 0.000 2.316 947 R HA 0.077 4.491 4.340 0.123 0.000 0.202 947 R C 0.482 176.782 176.300 0.001 0.000 1.029 947 R CA 0.513 56.594 56.100 -0.031 0.000 1.018 947 R CB -0.074 30.222 30.300 -0.006 0.000 0.888 947 R HN 0.113 nan 8.270 nan 0.000 0.471 948 I N 3.084 123.687 120.570 0.055 0.000 2.307 948 I HA 0.050 4.294 4.170 0.123 0.000 0.289 948 I C -0.095 176.106 176.117 0.141 0.000 1.021 948 I CA -0.922 60.444 61.300 0.111 0.000 1.224 948 I CB 0.945 39.076 38.000 0.218 0.000 1.376 948 I HN 0.071 nan 8.210 nan 0.000 0.470 949 D N 4.005 124.445 120.400 0.066 0.000 2.478 949 D HA 0.076 4.790 4.640 0.123 0.000 0.269 949 D C 0.862 177.259 176.300 0.162 0.000 1.232 949 D CA -0.063 53.984 54.000 0.078 0.000 1.059 949 D CB 0.430 41.230 40.800 0.001 0.000 1.104 949 D HN 0.484 nan 8.370 nan 0.000 0.566 950 H N -1.200 117.905 119.070 0.058 0.000 2.428 950 H HA 0.056 4.685 4.556 0.123 0.000 0.296 950 H C 1.886 177.248 175.328 0.057 0.000 1.062 950 H CA 0.390 56.494 56.048 0.093 0.000 1.350 950 H CB 0.275 30.167 29.762 0.218 0.000 1.403 950 H HN 0.251 nan 8.280 nan 0.000 0.533 951 I N 0.801 121.459 120.570 0.148 0.000 2.252 951 I HA -0.234 4.010 4.170 0.123 0.000 0.245 951 I C 2.541 178.626 176.117 -0.054 0.000 1.102 951 I CA 1.052 62.383 61.300 0.053 0.000 1.385 951 I CB -0.098 37.918 38.000 0.028 0.000 1.064 951 I HN 0.100 nan 8.210 nan 0.000 0.414 952 K N 1.717 122.046 120.400 -0.119 0.000 2.026 952 K HA -0.135 4.259 4.320 0.123 0.000 0.208 952 K C 1.986 178.250 176.600 -0.560 0.000 1.048 952 K CA 1.580 57.660 56.287 -0.345 0.000 0.929 952 K CB -0.550 31.781 32.500 -0.281 0.000 0.713 952 K HN 0.207 nan 8.250 nan 0.000 0.439 953 L N 0.310 121.346 121.223 -0.311 0.000 2.043 953 L HA -0.223 4.190 4.340 0.123 0.000 0.212 953 L C 2.337 179.163 176.870 -0.073 0.000 1.075 953 L CA 1.375 56.061 54.840 -0.257 0.000 0.752 953 L CB -0.510 41.261 42.059 -0.480 0.000 0.891 953 L HN 0.207 nan 8.230 nan 0.000 0.432 954 L N -0.852 120.379 121.223 0.014 0.000 2.141 954 L HA -0.224 4.190 4.340 0.123 0.000 0.209 954 L C 2.665 179.560 176.870 0.042 0.000 1.094 954 L CA 0.995 55.889 54.840 0.090 0.000 0.763 954 L CB -0.477 41.646 42.059 0.106 0.000 0.908 954 L HN 0.406 nan 8.230 nan 0.000 0.437 955 Q N -0.404 119.353 119.800 -0.072 0.000 2.020 955 Q HA -0.232 4.182 4.340 0.123 0.000 0.202 955 Q C 2.334 178.396 176.000 0.104 0.000 0.982 955 Q CA 1.839 57.615 55.803 -0.044 0.000 0.838 955 Q CB -0.079 28.567 28.738 -0.154 0.000 0.899 955 Q HN 0.393 nan 8.270 nan 0.000 0.423 956 Y N 0.348 120.675 120.300 0.045 0.000 2.181 956 Y HA -0.173 4.451 4.550 0.124 0.000 0.288 956 Y C 2.574 178.531 175.900 0.096 0.000 1.146 956 Y CA 1.522 59.648 58.100 0.043 0.000 1.164 956 Y CB -1.144 37.331 38.460 0.024 0.000 0.982 956 Y HN 0.158 nan 8.280 nan 0.000 0.515 957 T N -0.875 113.852 114.554 0.289 0.000 2.708 957 T HA -0.213 4.210 4.350 0.123 0.000 0.266 957 T C 2.293 177.162 174.700 0.281 0.000 1.037 957 T CA 1.629 63.927 62.100 0.330 0.000 1.146 957 T CB -0.572 68.488 68.868 0.320 0.000 0.865 957 T HN 0.361 nan 8.240 nan 0.000 0.435 958 S N 0.944 116.760 115.700 0.193 0.000 2.359 958 S HA -0.250 4.294 4.470 0.123 0.000 0.222 958 S C 2.189 176.855 174.600 0.111 0.000 1.038 958 S CA 1.835 60.112 58.200 0.129 0.000 1.051 958 S CB -0.412 62.847 63.200 0.100 0.000 0.944 958 S HN 0.557 nan 8.310 nan 0.000 0.433 959 Q N 0.105 119.982 119.800 0.129 0.000 2.096 959 Q HA -0.076 4.338 4.340 0.123 0.000 0.204 959 Q C 2.250 178.295 176.000 0.076 0.000 0.982 959 Q CA 1.850 57.719 55.803 0.111 0.000 0.850 959 Q CB -0.362 28.451 28.738 0.124 0.000 0.901 959 Q HN 0.617 nan 8.270 nan 0.000 0.422 960 I N 0.019 120.651 120.570 0.103 0.000 2.163 960 I HA -0.374 3.869 4.170 0.123 0.000 0.243 960 I C 2.326 178.389 176.117 -0.088 0.000 1.085 960 I CA 0.932 62.270 61.300 0.064 0.000 1.347 960 I CB -0.385 37.751 38.000 0.227 0.000 1.044 960 I HN 0.331 nan 8.210 nan 0.000 0.408 961 C N 0.584 119.832 119.300 -0.086 0.000 2.422 961 C HA -0.131 4.402 4.460 0.123 0.000 0.279 961 C C 2.748 177.627 174.990 -0.185 0.000 1.305 961 C CA 0.792 59.677 59.018 -0.222 0.000 1.757 961 C CB -0.976 26.702 27.740 -0.103 0.000 1.962 961 C HN 0.429 nan 8.230 nan 0.000 0.499 962 K N 0.555 120.911 120.400 -0.073 0.000 2.062 962 K HA -0.019 4.375 4.320 0.123 0.000 0.205 962 K C 2.288 178.757 176.600 -0.218 0.000 1.051 962 K CA 1.489 57.755 56.287 -0.034 0.000 0.941 962 K CB -0.492 32.077 32.500 0.116 0.000 0.719 962 K HN 0.539 nan 8.250 nan 0.000 0.440 963 G N 1.179 109.820 108.800 -0.266 0.000 2.418 963 G HA2 -0.234 3.800 3.960 0.123 0.000 0.217 963 G HA3 -0.234 3.800 3.960 0.123 0.000 0.217 963 G C 1.460 176.203 174.900 -0.262 0.000 1.158 963 G CA 0.672 45.547 45.100 -0.375 0.000 0.771 963 G HN 0.054 nan 8.290 nan 0.000 0.545 964 M N 0.461 119.821 119.600 -0.401 0.000 2.132 964 M HA 0.013 4.566 4.480 0.123 0.000 0.263 964 M C 2.263 178.268 176.300 -0.492 0.000 1.065 964 M CA 0.866 55.780 55.300 -0.644 0.000 1.122 964 M CB -1.037 30.661 32.600 -1.503 0.000 1.365 964 M HN 0.316 nan 8.290 nan 0.000 0.411 965 E N -0.479 119.512 120.200 -0.348 0.000 2.077 965 E HA -0.231 4.193 4.350 0.123 0.000 0.193 965 E C 2.028 178.620 176.600 -0.014 0.000 0.989 965 E CA 1.253 57.623 56.400 -0.051 0.000 0.800 965 E CB -0.202 29.523 29.700 0.042 0.000 0.746 965 E HN 0.527 nan 8.360 nan 0.000 0.452 966 Y N 1.214 121.410 120.300 -0.174 0.000 2.145 966 Y HA -0.243 4.381 4.550 0.123 0.000 0.286 966 Y C 2.291 178.141 175.900 -0.084 0.000 1.145 966 Y CA 1.690 59.713 58.100 -0.129 0.000 1.148 966 Y CB -0.539 37.760 38.460 -0.267 0.000 0.981 966 Y HN 0.103 nan 8.280 nan 0.000 0.507 967 L N 0.653 121.812 121.223 -0.108 0.000 2.013 967 L HA -0.134 4.280 4.340 0.123 0.000 0.212 967 L C 2.456 179.254 176.870 -0.119 0.000 1.073 967 L CA 2.528 57.334 54.840 -0.056 0.000 0.753 967 L CB -1.349 40.818 42.059 0.179 0.000 0.890 967 L HN 0.337 nan 8.230 nan 0.000 0.432 968 G N -1.791 106.973 108.800 -0.059 0.000 2.442 968 G HA2 -0.339 3.695 3.960 0.123 0.000 0.219 968 G HA3 -0.339 3.695 3.960 0.123 0.000 0.219 968 G C 1.531 176.362 174.900 -0.115 0.000 1.141 968 G CA 1.361 46.446 45.100 -0.024 0.000 0.763 968 G HN 0.574 nan 8.290 nan 0.000 0.554 969 T N -0.562 113.888 114.554 -0.173 0.000 2.897 969 T HA -0.029 4.394 4.350 0.123 0.000 0.271 969 T C 1.882 176.398 174.700 -0.307 0.000 1.084 969 T CA 1.344 63.323 62.100 -0.201 0.000 1.123 969 T CB -0.133 68.625 68.868 -0.184 0.000 0.865 969 T HN 0.275 nan 8.240 nan 0.000 0.496 970 K N 0.866 120.975 120.400 -0.486 0.000 2.417 970 K HA 0.240 4.633 4.320 0.123 0.000 0.196 970 K C 0.417 176.610 176.600 -0.678 0.000 1.023 970 K CA -0.178 55.700 56.287 -0.682 0.000 1.122 970 K CB 0.168 31.995 32.500 -1.122 0.000 0.850 970 K HN 0.430 nan 8.250 nan 0.000 0.521 971 R N 0.466 120.757 120.500 -0.349 0.000 3.656 971 R HA -0.156 4.258 4.340 0.123 0.000 0.297 971 R C -1.001 175.302 176.300 0.006 0.000 1.166 971 R CA 0.556 56.573 56.100 -0.138 0.000 0.799 971 R CB -2.120 28.120 30.300 -0.099 0.000 1.285 971 R HN 0.115 nan 8.270 nan 0.000 0.477 972 Y N 0.573 120.881 120.300 0.014 0.000 2.323 972 Y HA 0.418 5.041 4.550 0.122 0.000 0.331 972 Y C 0.959 176.917 175.900 0.097 0.000 1.092 972 Y CA -1.757 56.373 58.100 0.051 0.000 1.150 972 Y CB 0.848 39.346 38.460 0.064 0.000 1.200 972 Y HN -0.053 nan 8.280 nan 0.000 0.472 973 I N 3.789 124.516 120.570 0.262 0.000 2.354 973 I HA 0.106 4.350 4.170 0.123 0.000 0.286 973 I C 1.368 177.596 176.117 0.184 0.000 1.007 973 I CA -0.703 60.731 61.300 0.224 0.000 1.167 973 I CB 0.755 38.871 38.000 0.193 0.000 1.320 973 I HN 0.800 nan 8.210 nan 0.000 0.458 974 H N 7.624 126.775 119.070 0.135 0.000 2.352 974 H HA -0.114 4.515 4.556 0.122 0.000 0.299 974 H C 0.795 176.127 175.328 0.006 0.000 1.097 974 H CA 2.257 58.329 56.048 0.040 0.000 1.311 974 H CB 0.550 30.299 29.762 -0.021 0.000 1.377 974 H HN 0.606 nan 8.280 nan 0.000 0.504 975 R N -1.105 119.519 120.500 0.208 0.000 3.961 975 R HA -0.196 4.217 4.340 0.123 0.000 0.457 975 R C -0.111 176.356 176.300 0.278 0.000 0.854 975 R CA 1.462 57.653 56.100 0.152 0.000 1.601 975 R CB -1.390 28.800 30.300 -0.184 0.000 2.259 975 R HN 0.318 nan 8.270 nan 0.000 0.486 976 D N 0.300 120.939 120.400 0.399 0.000 2.895 976 D HA 0.158 4.871 4.640 0.123 0.000 0.350 976 D C -1.063 175.376 176.300 0.232 0.000 1.389 976 D CA -0.416 53.741 54.000 0.262 0.000 0.812 976 D CB 0.352 41.202 40.800 0.082 0.000 1.164 976 D HN 0.003 nan 8.370 nan 0.000 0.455 977 L N 1.709 123.062 121.223 0.217 0.000 2.433 977 L HA 0.593 5.006 4.340 0.123 0.000 0.275 977 L C -0.496 176.436 176.870 0.104 0.000 1.128 977 L CA 0.164 55.014 54.840 0.018 0.000 0.875 977 L CB 0.131 42.272 42.059 0.137 0.000 1.171 977 L HN 0.194 nan 8.230 nan 0.000 0.463 978 A N 2.519 125.331 122.820 -0.014 0.000 2.599 978 A HA 0.445 4.838 4.320 0.123 0.000 0.294 978 A C 0.663 178.250 177.584 0.005 0.000 1.055 978 A CA 0.041 52.034 52.037 -0.074 0.000 0.683 978 A CB 0.540 19.151 19.000 -0.648 0.000 1.278 978 A HN 0.798 nan 8.150 nan 0.000 0.412 979 T N -0.953 113.667 114.554 0.110 0.000 2.929 979 T HA -0.189 4.235 4.350 0.123 0.000 0.271 979 T C 1.471 176.185 174.700 0.023 0.000 1.085 979 T CA 1.698 63.846 62.100 0.079 0.000 1.125 979 T CB -0.498 68.442 68.868 0.120 0.000 0.874 979 T HN 0.877 nan 8.240 nan 0.000 0.494 980 R N 1.323 121.812 120.500 -0.017 0.000 2.235 980 R HA 0.129 4.542 4.340 0.123 0.000 0.213 980 R C 1.104 177.383 176.300 -0.035 0.000 1.059 980 R CA 0.988 57.074 56.100 -0.024 0.000 0.997 980 R CB -0.391 29.881 30.300 -0.047 0.000 0.884 980 R HN 0.315 nan 8.270 nan 0.000 0.462 981 N N 0.797 119.463 118.700 -0.057 0.000 2.235 981 N HA 0.213 5.027 4.740 0.123 0.000 0.209 981 N C -0.363 175.109 175.510 -0.063 0.000 1.122 981 N CA 0.114 53.135 53.050 -0.050 0.000 0.845 981 N CB 0.730 39.195 38.487 -0.036 0.000 1.004 981 N HN 0.233 nan 8.380 nan 0.000 0.499 982 I N 1.243 121.783 120.570 -0.050 0.000 2.392 982 I HA 0.320 4.564 4.170 0.123 0.000 0.295 982 I C -0.129 175.953 176.117 -0.058 0.000 0.985 982 I CA -0.623 60.644 61.300 -0.056 0.000 1.221 982 I CB 1.614 39.587 38.000 -0.045 0.000 1.366 982 I HN -0.298 nan 8.210 nan 0.000 0.467 983 L N 5.865 127.047 121.223 -0.069 0.000 2.333 983 L HA 0.594 5.007 4.340 0.123 0.000 0.269 983 L C -0.686 176.084 176.870 -0.166 0.000 1.010 983 L CA -1.109 53.680 54.840 -0.085 0.000 0.818 983 L CB 2.245 44.275 42.059 -0.049 0.000 1.306 983 L HN 0.234 nan 8.230 nan 0.000 0.430 984 V N 1.382 121.167 119.914 -0.214 0.000 2.370 984 V HA 0.126 4.320 4.120 0.123 0.000 0.279 984 V C 0.796 176.737 176.094 -0.255 0.000 1.029 984 V CA -0.223 61.851 62.300 -0.377 0.000 0.870 984 V CB 1.327 32.761 31.823 -0.649 0.000 0.984 984 V HN 0.893 nan 8.190 nan 0.000 0.451 985 E N 4.438 124.492 120.200 -0.243 0.000 2.051 985 E HA -0.047 4.377 4.350 0.123 0.000 0.189 985 E C 0.556 177.041 176.600 -0.192 0.000 0.979 985 E CA 1.204 57.518 56.400 -0.144 0.000 0.803 985 E CB 0.403 30.043 29.700 -0.101 0.000 0.761 985 E HN 0.954 nan 8.360 nan 0.000 0.451 986 N N -2.195 116.270 118.700 -0.390 0.000 3.277 986 N HA 0.028 4.842 4.740 0.123 0.000 0.278 986 N C -0.106 175.055 175.510 -0.582 0.000 1.544 986 N CA -0.504 52.194 53.050 -0.586 0.000 0.869 986 N CB 0.309 38.662 38.487 -0.223 0.000 1.584 986 N HN -0.188 nan 8.380 nan 0.000 0.564 987 E N -0.841 119.089 120.200 -0.450 0.000 2.208 987 E HA -0.190 4.234 4.350 0.123 0.000 0.202 987 E C -0.008 176.603 176.600 0.018 0.000 1.014 987 E CA 1.380 57.679 56.400 -0.169 0.000 0.819 987 E CB -0.274 29.391 29.700 -0.058 0.000 0.735 987 E HN 0.426 nan 8.360 nan 0.000 0.469 988 N N -0.198 118.490 118.700 -0.020 0.000 2.187 988 N HA 0.094 4.908 4.740 0.123 0.000 0.212 988 N C -0.356 175.198 175.510 0.073 0.000 1.152 988 N CA 0.079 53.171 53.050 0.070 0.000 0.872 988 N CB 1.043 39.540 38.487 0.018 0.000 1.025 988 N HN -0.041 nan 8.380 nan 0.000 0.514 989 R N 0.950 121.431 120.500 -0.032 0.000 2.515 989 R HA 0.324 4.738 4.340 0.123 0.000 0.278 989 R C -1.229 174.947 176.300 -0.207 0.000 1.107 989 R CA -0.516 55.543 56.100 -0.068 0.000 0.945 989 R CB 1.459 31.723 30.300 -0.060 0.000 1.219 989 R HN -0.093 nan 8.270 nan 0.000 0.434 990 V N -0.165 119.641 119.914 -0.180 0.000 3.019 990 V HA 0.754 4.948 4.120 0.123 0.000 0.317 990 V C -0.888 175.156 176.094 -0.083 0.000 1.094 990 V CA -0.824 61.344 62.300 -0.219 0.000 1.000 990 V CB 2.153 33.780 31.823 -0.328 0.000 1.060 990 V HN 0.728 nan 8.190 nan 0.000 0.443 991 K N 2.076 122.437 120.400 -0.065 0.000 2.502 991 K HA 0.586 4.980 4.320 0.123 0.000 0.257 991 K C -1.459 175.150 176.600 0.015 0.000 0.938 991 K CA -0.886 55.406 56.287 0.008 0.000 0.819 991 K CB 2.526 35.047 32.500 0.035 0.000 1.333 991 K HN 0.561 nan 8.250 nan 0.000 0.434 992 I N 2.307 122.909 120.570 0.054 0.000 2.533 992 I HA 0.150 4.394 4.170 0.123 0.000 0.284 992 I C 0.908 177.102 176.117 0.128 0.000 1.109 992 I CA 0.479 61.789 61.300 0.016 0.000 1.412 992 I CB 0.181 38.175 38.000 -0.010 0.000 1.396 992 I HN 0.840 nan 8.210 nan 0.000 0.543 993 G N 3.975 112.787 108.800 0.021 0.000 3.212 993 G HA2 0.194 4.228 3.960 0.123 0.000 0.188 993 G HA3 0.194 4.228 3.960 0.123 0.000 0.188 993 G C -0.520 174.374 174.900 -0.010 0.000 1.254 993 G CA -0.401 44.778 45.100 0.131 0.000 0.957 993 G HN 0.576 nan 8.290 nan 0.000 0.596 994 D N -0.659 119.793 120.400 0.087 0.000 4.554 994 D HA -0.170 4.544 4.640 0.123 0.000 0.185 994 D C 0.120 176.344 176.300 -0.127 0.000 1.202 994 D CA 0.383 54.413 54.000 0.050 0.000 0.870 994 D CB -0.551 40.258 40.800 0.015 0.000 1.028 994 D HN 0.222 nan 8.370 nan 0.000 0.550 995 F N 0.610 120.549 119.950 -0.018 0.000 2.693 995 F HA 0.209 4.810 4.527 0.123 0.000 0.303 995 F C 2.320 178.022 175.800 -0.163 0.000 1.143 995 F CA 0.158 58.054 58.000 -0.173 0.000 1.389 995 F CB 0.266 39.204 39.000 -0.104 0.000 1.060 995 F HN 0.404 nan 8.300 nan 0.000 0.535 996 G N 0.390 109.181 108.800 -0.015 0.000 2.469 996 G HA2 -0.232 3.801 3.960 0.123 0.000 0.220 996 G HA3 -0.232 3.801 3.960 0.123 0.000 0.220 996 G C 1.476 176.342 174.900 -0.056 0.000 1.136 996 G CA 0.806 45.903 45.100 -0.005 0.000 0.759 996 G HN 0.425 nan 8.290 nan 0.000 0.562 997 L N 0.684 121.821 121.223 -0.143 0.000 2.640 997 L HA 0.152 4.566 4.340 0.123 0.000 0.230 997 L C 0.581 177.338 176.870 -0.189 0.000 1.123 997 L CA -0.213 54.533 54.840 -0.156 0.000 0.900 997 L CB -0.025 41.946 42.059 -0.147 0.000 1.146 997 L HN -0.020 nan 8.230 nan 0.000 0.484 998 T N 2.199 116.637 114.554 -0.193 0.000 2.902 998 T HA 0.112 4.536 4.350 0.123 0.000 0.301 998 T C 0.334 174.976 174.700 -0.097 0.000 1.012 998 T CA 0.232 62.247 62.100 -0.142 0.000 1.151 998 T CB 0.696 69.534 68.868 -0.050 0.000 0.946 998 T HN -0.015 nan 8.240 nan 0.000 0.542 999 K N 2.314 122.682 120.400 -0.053 0.000 2.267 999 K HA 0.544 4.937 4.320 0.123 0.000 0.246 999 K C -0.659 175.983 176.600 0.070 0.000 0.954 999 K CA -0.817 55.460 56.287 -0.017 0.000 0.824 999 K CB 2.204 34.692 32.500 -0.020 0.000 1.167 999 K HN 0.299 nan 8.250 nan 0.000 0.431 1000 V N 3.350 123.317 119.914 0.087 0.000 2.465 1000 V HA 0.253 4.446 4.120 0.123 0.000 0.279 1000 V C 0.668 176.832 176.094 0.116 0.000 1.045 1000 V CA -0.908 61.503 62.300 0.185 0.000 0.938 1000 V CB 0.747 32.678 31.823 0.179 0.000 0.986 1000 V HN 0.536 nan 8.190 nan 0.000 0.467 1001 L N 6.694 127.985 121.223 0.112 0.000 2.525 1001 L HA 0.166 4.579 4.340 0.123 0.000 0.278 1001 L C -1.839 175.061 176.870 0.050 0.000 1.218 1001 L CA -1.216 53.667 54.840 0.072 0.000 0.878 1001 L CB -0.103 41.990 42.059 0.057 0.000 1.127 1001 L HN 0.443 nan 8.230 nan 0.000 0.492 1002 P HA -0.074 nan 4.420 nan 0.000 0.267 1002 P C 0.276 177.587 177.300 0.019 0.000 1.201 1002 P CA -0.085 63.031 63.100 0.027 0.000 0.775 1002 P CB 0.494 32.208 31.700 0.023 0.000 0.854 1003 Q N 1.741 121.548 119.800 0.012 0.000 2.152 1003 Q HA -0.219 4.195 4.340 0.123 0.000 0.206 1003 Q C 0.824 176.826 176.000 0.003 0.000 0.985 1003 Q CA 2.032 57.838 55.803 0.005 0.000 0.863 1003 Q CB -0.094 28.645 28.738 0.003 0.000 0.904 1003 Q HN 0.514 nan 8.270 nan 0.000 0.422 1004 D N -1.468 118.935 120.400 0.006 0.000 2.402 1004 D HA 0.119 4.833 4.640 0.123 0.000 0.216 1004 D C -0.248 176.055 176.300 0.005 0.000 1.128 1004 D CA -0.024 53.978 54.000 0.004 0.000 0.833 1004 D CB 0.510 41.311 40.800 0.003 0.000 0.971 1004 D HN -0.062 nan 8.370 nan 0.000 0.503 1005 K N 0.621 121.026 120.400 0.009 0.000 2.508 1005 K HA 0.353 4.746 4.320 0.123 0.000 0.260 1005 K C -0.002 176.608 176.600 0.017 0.000 0.949 1005 K CA -0.477 55.817 56.287 0.012 0.000 0.834 1005 K CB 2.898 35.407 32.500 0.014 0.000 1.365 1005 K HN -0.090 nan 8.250 nan 0.000 0.437 1010 V N 6.549 126.575 119.914 0.188 0.000 2.387 1010 V HA 0.105 4.298 4.120 0.123 0.000 0.260 1010 V C 1.241 177.388 176.094 0.088 0.000 1.054 1010 V CA -0.288 62.084 62.300 0.120 0.000 0.967 1010 V CB 0.955 32.841 31.823 0.106 0.000 1.036 1010 V HN 0.778 nan 8.190 nan 0.000 0.481 1011 K N 3.155 123.583 120.400 0.048 0.000 2.057 1011 K HA -0.024 4.370 4.320 0.123 0.000 0.206 1011 K C 0.491 177.110 176.600 0.031 0.000 1.050 1011 K CA 1.204 57.511 56.287 0.033 0.000 0.935 1011 K CB 0.309 32.820 32.500 0.018 0.000 0.715 1011 K HN 0.645 nan 8.250 nan 0.000 0.439 1012 E N 1.278 121.494 120.200 0.026 0.000 2.593 1012 E HA 0.195 4.619 4.350 0.123 0.000 0.232 1012 E C -2.518 174.099 176.600 0.028 0.000 1.026 1012 E CA -1.610 54.804 56.400 0.023 0.000 0.772 1012 E CB 1.409 31.115 29.700 0.010 0.000 1.310 1012 E HN 0.061 nan 8.360 nan 0.000 0.413 1013 P HA 0.099 nan 4.420 nan 0.000 0.269 1013 P C 0.327 177.652 177.300 0.041 0.000 1.209 1013 P CA -0.187 62.951 63.100 0.063 0.000 0.776 1013 P CB 1.064 32.835 31.700 0.118 0.000 0.876 1014 G N 0.744 109.563 108.800 0.031 0.000 3.022 1014 G HA2 0.163 4.197 3.960 0.123 0.000 0.157 1014 G HA3 0.163 4.197 3.960 0.123 0.000 0.157 1014 G C -0.614 174.302 174.900 0.026 0.000 1.468 1014 G CA -0.369 44.748 45.100 0.029 0.000 1.058 1014 G HN 0.621 nan 8.290 nan 0.000 0.581 1015 E N -0.020 120.191 120.200 0.018 0.000 2.290 1015 E HA 0.398 4.822 4.350 0.123 0.000 0.277 1015 E C -0.884 175.704 176.600 -0.020 0.000 1.035 1015 E CA -0.117 56.283 56.400 -0.000 0.000 0.873 1015 E CB 0.416 30.117 29.700 0.002 0.000 1.029 1015 E HN 0.194 nan 8.360 nan 0.000 0.419 1016 S N 5.584 121.246 115.700 -0.063 0.000 2.521 1016 S HA 0.367 4.910 4.470 0.123 0.000 0.295 1016 S C -2.407 171.991 174.600 -0.338 0.000 1.098 1016 S CA -1.265 56.840 58.200 -0.159 0.000 0.999 1016 S CB 1.841 64.981 63.200 -0.101 0.000 1.034 1016 S HN 0.522 nan 8.310 nan 0.000 0.483 1017 P HA 0.230 nan 4.420 nan 0.000 0.231 1017 P C 1.055 178.127 177.300 -0.381 0.000 1.811 1017 P CA -0.397 62.558 63.100 -0.242 0.000 1.051 1017 P CB -0.608 31.010 31.700 -0.135 0.000 1.951 1018 I N -2.852 117.383 120.570 -0.558 0.000 2.248 1018 I HA -0.264 3.980 4.170 0.123 0.000 0.248 1018 I C 1.321 177.219 176.117 -0.366 0.000 1.107 1018 I CA 1.513 62.447 61.300 -0.609 0.000 1.373 1018 I CB -1.129 36.487 38.000 -0.641 0.000 1.055 1018 I HN -0.110 nan 8.210 nan 0.000 0.418 1019 F N -0.255 119.787 119.950 0.154 0.000 2.699 1019 F HA -0.008 4.593 4.527 0.122 0.000 0.298 1019 F C 1.897 177.788 175.800 0.152 0.000 1.154 1019 F CA 0.501 58.575 58.000 0.124 0.000 1.457 1019 F CB -0.222 38.894 39.000 0.192 0.000 1.106 1019 F HN 0.212 nan 8.300 nan 0.000 0.585 1020 W N -1.939 119.543 121.300 0.304 0.000 3.127 1020 W HA 0.127 4.862 4.660 0.125 0.000 0.344 1020 W C -0.162 176.699 176.519 0.570 0.000 1.151 1020 W CA -0.273 57.346 57.345 0.457 0.000 1.765 1020 W CB 0.143 29.838 29.460 0.390 0.000 1.085 1020 W HN -0.207 nan 8.180 nan 0.000 0.596 1021 Y N 1.386 121.858 120.300 0.287 0.000 2.304 1021 Y HA 0.418 5.042 4.550 0.122 0.000 0.328 1021 Y C 0.854 176.424 175.900 -0.550 0.000 1.123 1021 Y CA -1.562 56.539 58.100 0.002 0.000 1.218 1021 Y CB 0.382 38.813 38.460 -0.049 0.000 1.207 1021 Y HN -0.220 nan 8.280 nan 0.000 0.495 1022 A N 6.529 128.893 122.820 -0.760 0.000 2.466 1022 A HA 0.233 4.626 4.320 0.123 0.000 0.238 1022 A C -1.474 175.547 177.584 -0.938 0.000 1.074 1022 A CA -1.043 50.128 52.037 -1.444 0.000 0.774 1022 A CB -0.187 18.375 19.000 -0.732 0.000 1.015 1022 A HN 0.591 nan 8.150 nan 0.000 0.498 1023 P HA -0.206 nan 4.420 nan 0.000 0.216 1023 P C 1.211 178.280 177.300 -0.385 0.000 1.150 1023 P CA 1.694 64.487 63.100 -0.511 0.000 0.837 1023 P CB 0.034 31.508 31.700 -0.377 0.000 0.786 1024 E N -0.234 119.732 120.200 -0.389 0.000 2.274 1024 E HA -0.070 4.354 4.350 0.123 0.000 0.194 1024 E C 1.575 177.922 176.600 -0.421 0.000 0.996 1024 E CA 1.138 57.344 56.400 -0.324 0.000 0.840 1024 E CB -1.081 28.462 29.700 -0.263 0.000 0.772 1024 E HN 0.161 nan 8.360 nan 0.000 0.491 1025 S N 1.226 116.573 115.700 -0.589 0.000 2.371 1025 S HA 0.046 4.589 4.470 0.123 0.000 0.224 1025 S C 2.154 176.494 174.600 -0.434 0.000 1.029 1025 S CA 0.738 58.422 58.200 -0.861 0.000 0.978 1025 S CB -0.227 62.168 63.200 -1.341 0.000 0.833 1025 S HN 0.191 nan 8.310 nan 0.000 0.466 1026 L N 1.450 122.515 121.223 -0.265 0.000 2.017 1026 L HA -0.125 4.289 4.340 0.123 0.000 0.208 1026 L C 2.982 179.783 176.870 -0.115 0.000 1.073 1026 L CA 1.651 56.426 54.840 -0.108 0.000 0.745 1026 L CB -1.325 40.654 42.059 -0.134 0.000 0.894 1026 L HN 0.465 nan 8.230 nan 0.000 0.432 1027 T N -3.398 111.059 114.554 -0.161 0.000 2.851 1027 T HA -0.090 4.334 4.350 0.123 0.000 0.262 1027 T C 1.466 176.106 174.700 -0.101 0.000 1.043 1027 T CA 0.989 63.017 62.100 -0.119 0.000 1.140 1027 T CB -0.067 68.726 68.868 -0.125 0.000 0.872 1027 T HN 0.367 nan 8.240 nan 0.000 0.446 1028 E N 0.173 120.288 120.200 -0.142 0.000 2.601 1028 E HA 0.305 4.729 4.350 0.123 0.000 0.219 1028 E C 0.351 176.877 176.600 -0.124 0.000 0.964 1028 E CA -0.004 56.327 56.400 -0.115 0.000 1.050 1028 E CB 0.735 30.363 29.700 -0.120 0.000 1.068 1028 E HN 0.310 nan 8.360 nan 0.000 0.496 1029 S N 1.129 116.715 115.700 -0.191 0.000 3.635 1029 S HA -0.163 4.380 4.470 0.123 0.000 0.328 1029 S C -0.334 174.127 174.600 -0.231 0.000 1.135 1029 S CA 0.716 58.832 58.200 -0.140 0.000 0.942 1029 S CB -1.078 62.165 63.200 0.072 0.000 0.930 1029 S HN 0.211 nan 8.310 nan 0.000 0.512 1030 K N 0.585 120.691 120.400 -0.491 0.000 2.211 1030 K HA 0.579 4.973 4.320 0.123 0.000 0.275 1030 K C -0.584 175.569 176.600 -0.746 0.000 1.024 1030 K CA -0.158 55.898 56.287 -0.385 0.000 0.887 1030 K CB 0.684 33.045 32.500 -0.232 0.000 1.084 1030 K HN 0.216 nan 8.250 nan 0.000 0.463 1031 F N 0.874 120.767 119.950 -0.095 0.000 2.520 1031 F HA 0.391 4.992 4.527 0.124 0.000 0.322 1031 F C 0.425 176.215 175.800 -0.017 0.000 1.103 1031 F CA -0.522 57.428 58.000 -0.082 0.000 0.926 1031 F CB 2.128 41.080 39.000 -0.079 0.000 1.154 1031 F HN 0.552 nan 8.300 nan 0.000 0.453 1032 S N 0.221 116.011 115.700 0.151 0.000 2.656 1032 S HA 0.455 4.999 4.470 0.123 0.000 0.273 1032 S C 0.064 174.762 174.600 0.164 0.000 1.168 1032 S CA -0.800 57.474 58.200 0.122 0.000 0.817 1032 S CB 1.219 64.450 63.200 0.050 0.000 1.146 1032 S HN 0.260 nan 8.310 nan 0.000 0.475 1033 V N 1.304 121.308 119.914 0.151 0.000 2.380 1033 V HA -0.200 3.994 4.120 0.123 0.000 0.251 1033 V C 2.978 179.172 176.094 0.165 0.000 1.063 1033 V CA 2.775 65.192 62.300 0.194 0.000 1.055 1033 V CB -1.592 30.325 31.823 0.156 0.000 0.657 1033 V HN 1.002 nan 8.190 nan 0.000 0.455 1034 A N 0.386 123.265 122.820 0.099 0.000 1.969 1034 A HA -0.165 4.228 4.320 0.123 0.000 0.218 1034 A C 2.502 180.175 177.584 0.148 0.000 1.169 1034 A CA 1.971 54.054 52.037 0.078 0.000 0.635 1034 A CB -0.582 18.447 19.000 0.048 0.000 0.810 1034 A HN 0.698 nan 8.150 nan 0.000 0.445 1035 S N 0.108 115.891 115.700 0.138 0.000 2.387 1035 S HA -0.153 4.391 4.470 0.123 0.000 0.226 1035 S C 1.396 176.200 174.600 0.339 0.000 1.026 1035 S CA 1.239 59.540 58.200 0.168 0.000 0.972 1035 S CB -0.476 62.711 63.200 -0.022 0.000 0.814 1035 S HN 0.451 nan 8.310 nan 0.000 0.477 1036 D N 1.694 122.310 120.400 0.361 0.000 2.158 1036 D HA -0.060 4.654 4.640 0.123 0.000 0.197 1036 D C 2.020 178.650 176.300 0.549 0.000 0.995 1036 D CA 0.983 55.270 54.000 0.479 0.000 0.846 1036 D CB -0.548 40.557 40.800 0.509 0.000 0.941 1036 D HN 0.321 nan 8.370 nan 0.000 0.456 1037 V N 0.643 120.745 119.914 0.313 0.000 2.358 1037 V HA -0.186 4.008 4.120 0.123 0.000 0.246 1037 V C 2.124 178.427 176.094 0.348 0.000 1.047 1037 V CA 1.222 63.562 62.300 0.068 0.000 1.035 1037 V CB -0.423 31.232 31.823 -0.280 0.000 0.658 1037 V HN 0.401 nan 8.190 nan 0.000 0.452 1038 W N 1.310 122.742 121.300 0.220 0.000 2.333 1038 W HA -0.236 4.498 4.660 0.122 0.000 0.316 1038 W C 2.526 179.318 176.519 0.455 0.000 1.215 1038 W CA 2.301 59.844 57.345 0.330 0.000 1.278 1038 W CB -0.748 28.881 29.460 0.282 0.000 1.154 1038 W HN 0.342 nan 8.180 nan 0.000 0.486 1039 S N 0.872 117.079 115.700 0.844 0.000 2.383 1039 S HA -0.267 4.276 4.470 0.123 0.000 0.229 1039 S C 1.556 176.536 174.600 0.634 0.000 1.030 1039 S CA 1.714 60.383 58.200 0.782 0.000 1.002 1039 S CB -1.160 62.474 63.200 0.723 0.000 0.829 1039 S HN 0.375 nan 8.310 nan 0.000 0.467 1040 F N 2.772 122.985 119.950 0.439 0.000 2.161 1040 F HA -0.046 4.554 4.527 0.122 0.000 0.300 1040 F C 2.229 178.166 175.800 0.229 0.000 1.089 1040 F CA 1.225 59.436 58.000 0.352 0.000 1.282 1040 F CB -0.991 38.266 39.000 0.429 0.000 1.010 1040 F HN 0.198 nan 8.300 nan 0.000 0.485 1041 G N 0.162 108.949 108.800 -0.021 0.000 2.440 1041 G HA2 -0.231 3.802 3.960 0.123 0.000 0.218 1041 G HA3 -0.231 3.802 3.960 0.123 0.000 0.218 1041 G C 1.701 176.629 174.900 0.047 0.000 1.154 1041 G CA 1.338 46.203 45.100 -0.393 0.000 0.767 1041 G HN 0.364 nan 8.290 nan 0.000 0.552 1042 V N 0.505 120.686 119.914 0.446 0.000 2.358 1042 V HA -0.158 4.035 4.120 0.123 0.000 0.246 1042 V C 2.997 179.282 176.094 0.318 0.000 1.047 1042 V CA 1.312 63.839 62.300 0.377 0.000 1.035 1042 V CB -0.496 31.366 31.823 0.065 0.000 0.658 1042 V HN 0.237 nan 8.190 nan 0.000 0.452 1043 V N -0.086 120.016 119.914 0.314 0.000 2.278 1043 V HA -0.302 3.892 4.120 0.123 0.000 0.251 1043 V C 2.433 178.561 176.094 0.056 0.000 1.062 1043 V CA 2.408 64.846 62.300 0.230 0.000 1.038 1043 V CB -0.638 31.298 31.823 0.188 0.000 0.646 1043 V HN 0.507 nan 8.190 nan 0.000 0.447 1044 L N -0.935 120.178 121.223 -0.183 0.000 2.083 1044 L HA -0.166 4.248 4.340 0.123 0.000 0.209 1044 L C 2.227 179.154 176.870 0.095 0.000 1.083 1044 L CA 1.970 56.727 54.840 -0.140 0.000 0.752 1044 L CB -0.954 40.843 42.059 -0.437 0.000 0.899 1044 L HN 0.495 nan 8.230 nan 0.000 0.433 1045 Y N 0.713 121.032 120.300 0.031 0.000 2.097 1045 Y HA -0.291 4.332 4.550 0.123 0.000 0.282 1045 Y C 2.410 178.368 175.900 0.097 0.000 1.152 1045 Y CA 2.276 60.449 58.100 0.122 0.000 1.136 1045 Y CB -0.276 38.316 38.460 0.221 0.000 0.975 1045 Y HN 0.356 nan 8.280 nan 0.000 0.498 1046 E N 0.178 120.442 120.200 0.107 0.000 2.086 1046 E HA -0.277 4.147 4.350 0.123 0.000 0.200 1046 E C 2.259 178.793 176.600 -0.110 0.000 1.012 1046 E CA 1.878 58.290 56.400 0.020 0.000 0.812 1046 E CB -0.443 29.390 29.700 0.223 0.000 0.743 1046 E HN 0.512 nan 8.360 nan 0.000 0.453 1047 L N -0.300 120.875 121.223 -0.081 0.000 1.994 1047 L HA -0.183 4.231 4.340 0.123 0.000 0.208 1047 L C 2.246 178.766 176.870 -0.585 0.000 1.071 1047 L CA 1.155 55.840 54.840 -0.260 0.000 0.745 1047 L CB -0.376 41.582 42.059 -0.168 0.000 0.892 1047 L HN 0.113 nan 8.230 nan 0.000 0.431 1048 F N -0.133 119.590 119.950 -0.379 0.000 2.771 1048 F HA -0.104 4.496 4.527 0.123 0.000 0.299 1048 F C 2.373 177.971 175.800 -0.338 0.000 1.177 1048 F CA 1.164 58.918 58.000 -0.411 0.000 1.450 1048 F CB -0.691 38.139 39.000 -0.283 0.000 1.114 1048 F HN 0.187 nan 8.300 nan 0.000 0.587 1049 T N -5.347 109.027 114.554 -0.300 0.000 3.086 1049 T HA -0.010 4.413 4.350 0.123 0.000 0.250 1049 T C 0.503 175.210 174.700 0.012 0.000 1.074 1049 T CA -0.030 61.959 62.100 -0.185 0.000 0.988 1049 T CB -0.839 67.804 68.868 -0.375 0.000 0.988 1049 T HN 0.313 nan 8.240 nan 0.000 0.530 1050 Y N 2.041 122.279 120.300 -0.105 0.000 3.825 1050 Y HA -0.225 4.399 4.550 0.122 0.000 0.221 1050 Y C 0.628 176.509 175.900 -0.031 0.000 1.195 1050 Y CA 0.353 58.416 58.100 -0.061 0.000 1.699 1050 Y CB -2.254 36.178 38.460 -0.047 0.000 1.531 1050 Y HN 0.294 nan 8.280 nan 0.000 0.640 1051 I N -1.606 118.986 120.570 0.036 0.000 5.998 1051 I HA -0.316 3.928 4.170 0.123 0.000 0.126 1051 I C 0.874 177.027 176.117 0.061 0.000 1.819 1051 I CA 1.358 62.692 61.300 0.058 0.000 2.045 1051 I CB -1.838 36.211 38.000 0.081 0.000 3.421 1051 I HN 0.635 nan 8.210 nan 0.000 0.171 1052 E N 2.550 122.779 120.200 0.048 0.000 2.415 1052 E HA 0.017 4.441 4.350 0.123 0.000 0.260 1052 E C 1.493 178.112 176.600 0.033 0.000 1.016 1052 E CA 0.407 56.830 56.400 0.038 0.000 0.924 1052 E CB 0.815 30.533 29.700 0.030 0.000 0.961 1052 E HN 0.522 nan 8.360 nan 0.000 0.459 1053 K N 2.057 122.477 120.400 0.034 0.000 2.063 1053 K HA -0.214 4.179 4.320 0.123 0.000 0.208 1053 K C 1.680 178.295 176.600 0.025 0.000 1.048 1053 K CA 1.932 58.241 56.287 0.037 0.000 0.928 1053 K CB -0.241 32.279 32.500 0.033 0.000 0.713 1053 K HN 0.389 nan 8.250 nan 0.000 0.442 1054 S N 0.040 115.749 115.700 0.014 0.000 2.547 1054 S HA 0.026 4.570 4.470 0.123 0.000 0.235 1054 S C 1.207 175.808 174.600 0.001 0.000 0.980 1054 S CA 0.360 58.562 58.200 0.003 0.000 0.941 1054 S CB -0.032 63.168 63.200 -0.000 0.000 0.763 1054 S HN 0.261 nan 8.310 nan 0.000 0.532 1055 K N 1.816 122.226 120.400 0.015 0.000 2.402 1055 K HA 0.222 4.616 4.320 0.123 0.000 0.204 1055 K C 0.626 177.278 176.600 0.088 0.000 1.056 1055 K CA 0.315 56.625 56.287 0.038 0.000 1.069 1055 K CB 0.736 33.250 32.500 0.023 0.000 0.888 1055 K HN 0.570 nan 8.250 nan 0.000 0.546 1056 S N 1.680 117.416 115.700 0.060 0.000 2.559 1056 S HA 0.039 4.583 4.470 0.123 0.000 0.282 1056 S C -1.727 172.874 174.600 0.002 0.000 1.336 1056 S CA -0.600 57.657 58.200 0.095 0.000 1.037 1056 S CB 0.755 64.020 63.200 0.109 0.000 0.853 1056 S HN -0.154 nan 8.310 nan 0.000 0.523 1057 P HA -0.021 nan 4.420 nan 0.000 0.215 1057 P C -1.471 175.616 177.300 -0.355 0.000 1.157 1057 P CA 1.383 64.266 63.100 -0.362 0.000 0.874 1057 P CB -1.235 30.069 31.700 -0.660 0.000 0.790 1058 P HA -0.171 nan 4.420 nan 0.000 0.215 1058 P C 1.490 178.466 177.300 -0.540 0.000 1.153 1058 P CA 2.104 64.689 63.100 -0.858 0.000 0.853 1058 P CB -0.652 30.857 31.700 -0.318 0.000 0.788 1059 A N -0.169 122.497 122.820 -0.257 0.000 1.877 1059 A HA -0.210 4.184 4.320 0.123 0.000 0.216 1059 A C 2.247 179.723 177.584 -0.180 0.000 1.186 1059 A CA 1.542 53.480 52.037 -0.163 0.000 0.620 1059 A CB -1.122 17.831 19.000 -0.077 0.000 0.822 1059 A HN 0.061 nan 8.150 nan 0.000 0.443 1060 E N -0.645 119.413 120.200 -0.236 0.000 2.047 1060 E HA -0.136 4.288 4.350 0.123 0.000 0.191 1060 E C 1.779 178.219 176.600 -0.268 0.000 0.987 1060 E CA 1.007 57.239 56.400 -0.280 0.000 0.799 1060 E CB -0.484 28.964 29.700 -0.419 0.000 0.752 1060 E HN 0.618 nan 8.360 nan 0.000 0.449 1061 F N 0.506 120.288 119.950 -0.279 0.000 2.134 1061 F HA -0.157 4.443 4.527 0.122 0.000 0.299 1061 F C 2.379 178.098 175.800 -0.135 0.000 1.097 1061 F CA 0.860 58.743 58.000 -0.195 0.000 1.264 1061 F CB -0.468 38.442 39.000 -0.149 0.000 1.001 1061 F HN 0.028 nan 8.300 nan 0.000 0.479 1062 M N -0.328 119.244 119.600 -0.046 0.000 2.159 1062 M HA -0.182 4.372 4.480 0.123 0.000 0.263 1062 M C 2.310 178.610 176.300 0.001 0.000 1.063 1062 M CA 1.370 56.665 55.300 -0.008 0.000 1.110 1062 M CB -1.258 31.302 32.600 -0.066 0.000 1.374 1062 M HN 0.129 nan 8.290 nan 0.000 0.411 1063 R N -0.261 120.220 120.500 -0.031 0.000 2.092 1063 R HA -0.078 4.336 4.340 0.123 0.000 0.231 1063 R C 2.086 178.380 176.300 -0.010 0.000 1.119 1063 R CA 1.209 57.293 56.100 -0.027 0.000 0.970 1063 R CB -0.052 30.219 30.300 -0.048 0.000 0.864 1063 R HN 0.309 nan 8.270 nan 0.000 0.440 1064 M N 0.691 120.295 119.600 0.007 0.000 2.175 1064 M HA -0.098 4.455 4.480 0.123 0.000 0.264 1064 M C 2.266 178.593 176.300 0.046 0.000 1.063 1064 M CA 1.529 56.848 55.300 0.032 0.000 1.119 1064 M CB -0.126 32.511 32.600 0.062 0.000 1.377 1064 M HN 0.326 nan 8.290 nan 0.000 0.415 1065 I N -2.453 118.155 120.570 0.064 0.000 3.226 1065 I HA 0.362 4.606 4.170 0.123 0.000 0.277 1065 I C 0.636 176.726 176.117 -0.044 0.000 1.243 1065 I CA 0.304 61.620 61.300 0.026 0.000 1.459 1065 I CB -0.288 37.756 38.000 0.074 0.000 1.093 1065 I HN 0.263 nan 8.210 nan 0.000 0.453 1066 G N 2.026 110.816 108.800 -0.017 0.000 2.911 1066 G HA2 -0.215 3.819 3.960 0.123 0.000 0.686 1066 G HA3 -0.215 3.819 3.960 0.123 0.000 0.686 1066 G C -0.491 174.401 174.900 -0.013 0.000 1.136 1066 G CA -0.128 44.955 45.100 -0.028 0.000 0.764 1066 G HN 0.406 nan 8.290 nan 0.000 0.626 1067 N N 0.263 118.960 118.700 -0.005 0.000 2.515 1067 N HA 0.037 4.850 4.740 0.123 0.000 0.185 1067 N C 1.788 177.307 175.510 0.014 0.000 1.109 1067 N CA 0.794 53.850 53.050 0.009 0.000 0.903 1067 N CB 0.190 38.680 38.487 0.005 0.000 0.969 1067 N HN 0.706 nan 8.380 nan 0.000 0.450 1068 D N -0.344 120.057 120.400 0.001 0.000 2.355 1068 D HA -0.057 4.657 4.640 0.123 0.000 0.218 1068 D C -0.003 176.304 176.300 0.011 0.000 1.004 1068 D CA 0.451 54.453 54.000 0.004 0.000 0.880 1068 D CB 0.199 40.995 40.800 -0.007 0.000 0.911 1068 D HN -0.076 nan 8.370 nan 0.000 0.528 1069 K N 1.240 121.646 120.400 0.011 0.000 2.298 1069 K HA 0.308 4.701 4.320 0.123 0.000 0.280 1069 K C 0.244 176.891 176.600 0.079 0.000 1.032 1069 K CA -0.048 56.263 56.287 0.039 0.000 0.958 1069 K CB 1.417 33.935 32.500 0.031 0.000 0.978 1069 K HN 0.266 nan 8.250 nan 0.000 0.472 1070 Q N -0.065 119.788 119.800 0.088 0.000 2.389 1070 Q HA 0.523 4.937 4.340 0.123 0.000 0.277 1070 Q C 0.230 176.279 176.000 0.081 0.000 1.082 1070 Q CA -0.617 55.234 55.803 0.080 0.000 0.810 1070 Q CB 2.217 30.989 28.738 0.056 0.000 1.374 1070 Q HN 0.773 nan 8.270 nan 0.000 0.422 1071 G N 1.596 110.439 108.800 0.072 0.000 2.566 1071 G HA2 -0.431 3.602 3.960 0.123 0.000 0.280 1071 G HA3 -0.431 3.602 3.960 0.123 0.000 0.280 1071 G C 0.678 175.613 174.900 0.058 0.000 1.225 1071 G CA 0.742 45.874 45.100 0.054 0.000 0.966 1071 G HN 0.852 nan 8.290 nan 0.000 0.560 1072 Q N -0.487 119.340 119.800 0.045 0.000 2.364 1072 Q HA 0.009 4.422 4.340 0.123 0.000 0.209 1072 Q C 2.452 178.507 176.000 0.091 0.000 0.977 1072 Q CA 2.050 57.882 55.803 0.047 0.000 0.885 1072 Q CB -0.163 28.591 28.738 0.026 0.000 0.941 1072 Q HN 0.547 nan 8.270 nan 0.000 0.464 1073 M N 0.859 120.527 119.600 0.113 0.000 2.159 1073 M HA -0.092 4.462 4.480 0.123 0.000 0.263 1073 M C 2.112 178.622 176.300 0.350 0.000 1.063 1073 M CA 1.111 56.545 55.300 0.223 0.000 1.110 1073 M CB -0.750 31.981 32.600 0.218 0.000 1.374 1073 M HN 0.310 nan 8.290 nan 0.000 0.411 1074 I N -0.479 120.227 120.570 0.227 0.000 2.113 1074 I HA -0.332 3.911 4.170 0.123 0.000 0.242 1074 I C 2.386 178.579 176.117 0.127 0.000 1.064 1074 I CA 1.338 62.756 61.300 0.197 0.000 1.320 1074 I CB -0.659 37.432 38.000 0.152 0.000 1.028 1074 I HN 0.040 nan 8.210 nan 0.000 0.406 1075 V N 0.668 120.614 119.914 0.054 0.000 2.261 1075 V HA -0.326 3.868 4.120 0.123 0.000 0.246 1075 V C 2.257 178.357 176.094 0.010 0.000 1.047 1075 V CA 2.176 64.463 62.300 -0.020 0.000 1.015 1075 V CB -0.831 30.977 31.823 -0.025 0.000 0.642 1075 V HN 0.391 nan 8.190 nan 0.000 0.446 1076 F N 0.756 120.664 119.950 -0.070 0.000 2.063 1076 F HA -0.315 4.285 4.527 0.123 0.000 0.298 1076 F C 2.620 178.315 175.800 -0.176 0.000 1.109 1076 F CA 2.452 60.367 58.000 -0.142 0.000 1.212 1076 F CB -0.485 38.399 39.000 -0.194 0.000 0.973 1076 F HN 0.263 nan 8.300 nan 0.000 0.480 1077 H N -0.402 118.650 119.070 -0.029 0.000 2.423 1077 H HA -0.105 4.525 4.556 0.123 0.000 0.297 1077 H C 2.200 177.442 175.328 -0.144 0.000 1.075 1077 H CA 1.576 57.549 56.048 -0.126 0.000 1.342 1077 H CB -0.553 29.249 29.762 0.066 0.000 1.395 1077 H HN 0.382 nan 8.280 nan 0.000 0.530 1078 L N 1.010 122.233 121.223 0.000 0.000 2.083 1078 L HA -0.095 4.318 4.340 0.123 0.000 0.209 1078 L C 2.213 178.977 176.870 -0.177 0.000 1.083 1078 L CA 1.164 55.945 54.840 -0.099 0.000 0.752 1078 L CB -0.592 41.368 42.059 -0.165 0.000 0.899 1078 L HN 0.082 nan 8.230 nan 0.000 0.433 1079 I N -0.494 119.946 120.570 -0.217 0.000 2.179 1079 I HA -0.237 4.006 4.170 0.123 0.000 0.242 1079 I C 2.418 178.394 176.117 -0.236 0.000 1.088 1079 I CA 1.131 62.290 61.300 -0.235 0.000 1.357 1079 I CB -0.441 37.416 38.000 -0.239 0.000 1.051 1079 I HN 0.283 nan 8.210 nan 0.000 0.409 1080 E N 0.506 120.507 120.200 -0.332 0.000 2.077 1080 E HA -0.243 4.181 4.350 0.123 0.000 0.193 1080 E C 2.120 178.644 176.600 -0.127 0.000 0.989 1080 E CA 1.180 57.420 56.400 -0.268 0.000 0.800 1080 E CB -0.517 28.958 29.700 -0.375 0.000 0.746 1080 E HN 0.380 nan 8.360 nan 0.000 0.452 1081 L N 0.770 121.942 121.223 -0.085 0.000 2.017 1081 L HA -0.137 4.277 4.340 0.123 0.000 0.208 1081 L C 2.316 179.191 176.870 0.008 0.000 1.073 1081 L CA 1.399 56.233 54.840 -0.009 0.000 0.745 1081 L CB -0.446 41.638 42.059 0.041 0.000 0.894 1081 L HN 0.043 nan 8.230 nan 0.000 0.432 1082 L N -0.626 120.589 121.223 -0.014 0.000 2.083 1082 L HA -0.233 4.181 4.340 0.123 0.000 0.209 1082 L C 2.600 179.490 176.870 0.034 0.000 1.083 1082 L CA 1.473 56.337 54.840 0.040 0.000 0.752 1082 L CB -0.609 41.448 42.059 -0.004 0.000 0.899 1082 L HN 0.252 nan 8.230 nan 0.000 0.433 1083 K N 0.392 120.776 120.400 -0.027 0.000 2.147 1083 K HA -0.137 4.257 4.320 0.123 0.000 0.205 1083 K C 0.816 177.416 176.600 0.000 0.000 1.049 1083 K CA 1.390 57.663 56.287 -0.024 0.000 0.936 1083 K CB -0.107 32.356 32.500 -0.062 0.000 0.722 1083 K HN 0.373 nan 8.250 nan 0.000 0.446 1084 N N 0.415 119.116 118.700 0.003 0.000 2.320 1084 N HA 0.114 4.928 4.740 0.123 0.000 0.237 1084 N C -0.880 174.650 175.510 0.035 0.000 1.129 1084 N CA -0.078 52.981 53.050 0.015 0.000 0.854 1084 N CB 0.473 38.963 38.487 0.005 0.000 1.083 1084 N HN 0.150 nan 8.380 nan 0.000 0.504 1085 N N -1.411 117.321 118.700 0.055 0.000 2.828 1085 N HA -0.149 4.665 4.740 0.123 0.000 0.248 1085 N C 0.140 175.691 175.510 0.068 0.000 1.044 1085 N CA 0.434 53.526 53.050 0.070 0.000 0.851 1085 N CB -0.897 37.623 38.487 0.056 0.000 1.136 1085 N HN 0.420 nan 8.380 nan 0.000 0.572 1086 G N 0.332 109.174 108.800 0.069 0.000 2.313 1086 G HA2 0.351 4.385 3.960 0.123 0.000 0.250 1086 G HA3 0.351 4.385 3.960 0.123 0.000 0.250 1086 G C 0.157 175.111 174.900 0.089 0.000 1.281 1086 G CA 0.168 45.312 45.100 0.075 0.000 0.917 1086 G HN 0.068 nan 8.290 nan 0.000 0.501 1087 R N 1.198 121.701 120.500 0.005 0.000 2.808 1087 R HA 0.370 4.784 4.340 0.123 0.000 0.272 1087 R C -0.020 176.078 176.300 -0.338 0.000 0.995 1087 R CA -1.128 54.883 56.100 -0.148 0.000 0.917 1087 R CB 1.317 31.594 30.300 -0.037 0.000 1.217 1087 R HN 0.461 nan 8.270 nan 0.000 0.471 1088 L N 3.468 124.240 121.223 -0.752 0.000 2.483 1088 L HA 0.169 4.583 4.340 0.123 0.000 0.276 1088 L C -1.437 175.249 176.870 -0.307 0.000 1.213 1088 L CA -1.024 53.318 54.840 -0.830 0.000 0.843 1088 L CB -0.014 41.175 42.059 -1.451 0.000 1.107 1088 L HN 0.308 nan 8.230 nan 0.000 0.487 1089 P HA 0.125 nan 4.420 nan 0.000 0.279 1089 P C -0.961 176.383 177.300 0.074 0.000 1.276 1089 P CA -0.803 62.289 63.100 -0.012 0.000 0.801 1089 P CB 0.610 32.287 31.700 -0.039 0.000 1.127 1090 R N 1.037 121.393 120.500 -0.240 0.000 2.401 1090 R HA 0.233 4.646 4.340 0.123 0.000 0.299 1090 R C -2.123 174.098 176.300 -0.132 0.000 1.064 1090 R CA -1.263 54.519 56.100 -0.530 0.000 1.000 1090 R CB -0.540 29.102 30.300 -1.095 0.000 0.973 1090 R HN 0.331 nan 8.270 nan 0.000 0.438 1091 P HA -0.001 nan 4.420 nan 0.000 0.271 1091 P C -1.016 176.284 177.300 0.001 0.000 1.218 1091 P CA -0.256 62.845 63.100 0.001 0.000 0.780 1091 P CB 0.481 32.162 31.700 -0.032 0.000 0.901 1092 D N 2.007 122.420 120.400 0.020 0.000 2.662 1092 D HA 0.072 4.786 4.640 0.123 0.000 0.237 1092 D C 1.473 177.832 176.300 0.098 0.000 1.154 1092 D CA 2.324 56.348 54.000 0.039 0.000 0.861 1092 D CB -0.436 40.389 40.800 0.043 0.000 1.146 1092 D HN 0.655 nan 8.370 nan 0.000 0.518 1093 G N 2.833 111.686 108.800 0.089 0.000 2.176 1093 G HA2 -0.293 3.741 3.960 0.123 0.000 0.253 1093 G HA3 -0.293 3.741 3.960 0.123 0.000 0.253 1093 G C 0.729 175.771 174.900 0.238 0.000 0.979 1093 G CA 0.106 45.303 45.100 0.162 0.000 0.641 1093 G HN 0.809 nan 8.290 nan 0.000 0.530 1094 C N 3.097 122.471 119.300 0.124 0.000 2.648 1094 C HA 0.567 5.101 4.460 0.123 0.000 0.415 1094 C C -0.902 174.065 174.990 -0.038 0.000 1.366 1094 C CA -1.463 57.561 59.018 0.010 0.000 1.756 1094 C CB -0.117 27.571 27.740 -0.087 0.000 2.549 1094 C HN 0.420 nan 8.230 nan 0.000 0.597 1095 P HA 0.151 nan 4.420 nan 0.000 0.269 1095 P C 0.056 177.323 177.300 -0.055 0.000 1.215 1095 P CA 0.255 63.337 63.100 -0.029 0.000 0.780 1095 P CB 0.560 32.246 31.700 -0.024 0.000 0.898 1096 D N 0.514 120.912 120.400 -0.003 0.000 2.144 1096 D HA -0.164 4.550 4.640 0.123 0.000 0.200 1096 D C 1.602 177.915 176.300 0.020 0.000 0.978 1096 D CA 1.163 55.188 54.000 0.042 0.000 0.833 1096 D CB -0.308 40.515 40.800 0.039 0.000 0.961 1096 D HN 0.573 nan 8.370 nan 0.000 0.470 1097 E N -0.020 120.160 120.200 -0.033 0.000 2.204 1097 E HA -0.111 4.313 4.350 0.123 0.000 0.194 1097 E C 1.621 178.146 176.600 -0.126 0.000 0.989 1097 E CA 0.636 56.996 56.400 -0.067 0.000 0.824 1097 E CB -0.010 29.659 29.700 -0.052 0.000 0.756 1097 E HN 0.229 nan 8.360 nan 0.000 0.477 1098 I N -0.092 120.370 120.570 -0.181 0.000 2.406 1098 I HA -0.155 4.089 4.170 0.123 0.000 0.249 1098 I C 1.927 177.883 176.117 -0.267 0.000 1.122 1098 I CA 0.652 61.776 61.300 -0.293 0.000 1.431 1098 I CB -0.236 37.422 38.000 -0.569 0.000 1.087 1098 I HN 0.229 nan 8.210 nan 0.000 0.424 1099 Y N 1.109 121.225 120.300 -0.306 0.000 2.293 1099 Y HA -0.224 4.399 4.550 0.123 0.000 0.291 1099 Y C 2.306 178.066 175.900 -0.234 0.000 1.137 1099 Y CA 1.517 59.467 58.100 -0.249 0.000 1.202 1099 Y CB -0.319 38.047 38.460 -0.156 0.000 0.990 1099 Y HN 0.084 nan 8.280 nan 0.000 0.537 1100 M N -0.578 118.796 119.600 -0.377 0.000 2.149 1100 M HA -0.229 4.325 4.480 0.123 0.000 0.261 1100 M C 2.088 178.153 176.300 -0.392 0.000 1.064 1100 M CA 1.820 56.887 55.300 -0.390 0.000 1.102 1100 M CB -0.439 32.040 32.600 -0.201 0.000 1.369 1100 M HN 0.291 nan 8.290 nan 0.000 0.408 1101 I N -0.065 120.304 120.570 -0.336 0.000 2.202 1101 I HA -0.294 3.949 4.170 0.123 0.000 0.242 1101 I C 2.525 178.359 176.117 -0.470 0.000 1.091 1101 I CA 1.286 62.409 61.300 -0.295 0.000 1.368 1101 I CB -0.259 37.633 38.000 -0.181 0.000 1.058 1101 I HN 0.324 nan 8.210 nan 0.000 0.410 1102 M N 0.259 119.466 119.600 -0.653 0.000 2.082 1102 M HA -0.234 4.319 4.480 0.123 0.000 0.258 1102 M C 2.499 177.940 176.300 -1.431 0.000 1.069 1102 M CA 2.657 57.258 55.300 -1.164 0.000 1.102 1102 M CB -0.809 31.094 32.600 -1.161 0.000 1.336 1102 M HN 0.433 nan 8.290 nan 0.000 0.404 1103 T N -2.333 111.648 114.554 -0.955 0.000 2.821 1103 T HA -0.162 4.262 4.350 0.123 0.000 0.267 1103 T C 1.541 176.010 174.700 -0.385 0.000 1.046 1103 T CA 1.530 63.294 62.100 -0.561 0.000 1.139 1103 T CB -0.425 68.168 68.868 -0.459 0.000 0.871 1103 T HN 0.463 nan 8.240 nan 0.000 0.454 1104 E N 0.069 120.038 120.200 -0.386 0.000 2.110 1104 E HA -0.105 4.319 4.350 0.123 0.000 0.193 1104 E C 2.036 178.503 176.600 -0.222 0.000 0.988 1104 E CA 1.358 57.613 56.400 -0.241 0.000 0.804 1104 E CB -0.328 29.245 29.700 -0.211 0.000 0.745 1104 E HN 0.631 nan 8.360 nan 0.000 0.458 1105 C N 0.262 119.345 119.300 -0.363 0.000 2.450 1105 C HA -0.065 4.469 4.460 0.123 0.000 0.279 1105 C C 1.074 175.931 174.990 -0.222 0.000 1.335 1105 C CA -0.198 58.657 59.018 -0.271 0.000 1.749 1105 C CB -0.947 26.597 27.740 -0.327 0.000 1.963 1105 C HN 0.561 nan 8.230 nan 0.000 0.501 1106 W N 2.393 123.430 121.300 -0.438 0.000 3.066 1106 W HA 0.284 5.017 4.660 0.122 0.000 0.442 1106 W C 0.380 176.769 176.519 -0.217 0.000 0.820 1106 W CA -0.992 55.847 57.345 -0.842 0.000 2.047 1106 W CB -1.848 26.988 29.460 -1.040 0.000 0.980 1106 W HN 0.448 nan 8.180 nan 0.000 0.825 1107 N N 0.693 119.515 118.700 0.202 0.000 2.458 1107 N HA 0.025 4.839 4.740 0.123 0.000 0.270 1107 N C 1.192 176.914 175.510 0.353 0.000 1.102 1107 N CA -0.063 53.119 53.050 0.220 0.000 0.967 1107 N CB 0.645 39.194 38.487 0.104 0.000 1.078 1107 N HN 0.078 nan 8.380 nan 0.000 0.471 1108 N N 1.564 120.436 118.700 0.287 0.000 2.192 1108 N HA -0.214 4.600 4.740 0.123 0.000 0.188 1108 N C -0.142 175.429 175.510 0.101 0.000 1.013 1108 N CA 0.597 53.759 53.050 0.186 0.000 0.863 1108 N CB -0.042 38.510 38.487 0.108 0.000 0.990 1108 N HN 0.513 nan 8.380 nan 0.000 0.430 1109 N N 1.141 119.895 118.700 0.091 0.000 2.439 1109 N HA 0.004 4.817 4.740 0.123 0.000 0.243 1109 N C 1.191 176.733 175.510 0.053 0.000 1.088 1109 N CA -0.212 52.867 53.050 0.048 0.000 0.940 1109 N CB 1.030 39.536 38.487 0.033 0.000 1.180 1109 N HN 0.014 nan 8.380 nan 0.000 0.505 1110 V N 2.542 122.476 119.914 0.034 0.000 2.313 1110 V HA -0.296 3.898 4.120 0.123 0.000 0.253 1110 V C 1.504 177.613 176.094 0.025 0.000 1.070 1110 V CA 1.829 64.149 62.300 0.033 0.000 1.057 1110 V CB -0.547 31.276 31.823 -0.000 0.000 0.653 1110 V HN 0.513 nan 8.190 nan 0.000 0.450 1111 N N 0.260 118.967 118.700 0.012 0.000 2.381 1111 N HA -0.117 4.696 4.740 0.123 0.000 0.182 1111 N C 1.956 177.467 175.510 0.002 0.000 1.025 1111 N CA 1.716 54.768 53.050 0.004 0.000 0.888 1111 N CB -0.374 38.112 38.487 -0.000 0.000 0.965 1111 N HN 0.721 nan 8.380 nan 0.000 0.438 1112 Q N 0.120 119.925 119.800 0.009 0.000 2.451 1112 Q HA 0.111 4.524 4.340 0.123 0.000 0.206 1112 Q C 0.064 176.061 176.000 -0.006 0.000 0.947 1112 Q CA 0.089 55.892 55.803 0.001 0.000 0.937 1112 Q CB 0.343 29.085 28.738 0.007 0.000 1.025 1112 Q HN 0.274 nan 8.270 nan 0.000 0.511 1113 R N 2.149 122.652 120.500 0.006 0.000 2.590 1113 R HA 0.086 4.500 4.340 0.123 0.000 0.274 1113 R C -2.113 174.149 176.300 -0.064 0.000 1.061 1113 R CA -1.149 54.942 56.100 -0.015 0.000 1.081 1113 R CB -0.172 30.145 30.300 0.028 0.000 0.984 1113 R HN 0.050 nan 8.270 nan 0.000 0.448 1114 P HA 0.001 nan 4.420 nan 0.000 0.273 1114 P C -0.628 176.560 177.300 -0.187 0.000 1.250 1114 P CA -0.382 62.645 63.100 -0.122 0.000 0.793 1114 P CB 0.719 32.343 31.700 -0.128 0.000 1.011 1115 S N -0.683 114.925 115.700 -0.154 0.000 2.646 1115 S HA 0.308 4.852 4.470 0.123 0.000 0.276 1115 S C 0.996 175.466 174.600 -0.217 0.000 1.222 1115 S CA -0.504 57.597 58.200 -0.164 0.000 1.014 1115 S CB 0.211 63.377 63.200 -0.056 0.000 0.991 1115 S HN 0.284 nan 8.310 nan 0.000 0.533 1116 F N 0.510 120.416 119.950 -0.074 0.000 2.234 1116 F HA 0.030 4.632 4.527 0.125 0.000 0.299 1116 F C 2.807 178.549 175.800 -0.096 0.000 1.087 1116 F CA 1.236 59.156 58.000 -0.133 0.000 1.340 1116 F CB -0.152 38.768 39.000 -0.133 0.000 1.031 1116 F HN 0.639 nan 8.300 nan 0.000 0.500 1117 R N 0.707 121.272 120.500 0.108 0.000 2.091 1117 R HA -0.184 4.230 4.340 0.123 0.000 0.238 1117 R C 1.470 177.787 176.300 0.028 0.000 1.136 1117 R CA 2.173 58.311 56.100 0.063 0.000 0.959 1117 R CB -0.367 29.961 30.300 0.047 0.000 0.856 1117 R HN 0.168 nan 8.270 nan 0.000 0.437 1118 D N 0.419 120.818 120.400 -0.002 0.000 2.194 1118 D HA -0.069 4.644 4.640 0.123 0.000 0.204 1118 D C 2.042 178.330 176.300 -0.020 0.000 0.964 1118 D CA 0.656 54.647 54.000 -0.015 0.000 0.846 1118 D CB -0.068 40.713 40.800 -0.032 0.000 0.962 1118 D HN 0.253 nan 8.370 nan 0.000 0.490 1119 L N 0.932 122.131 121.223 -0.041 0.000 1.989 1119 L HA -0.202 4.212 4.340 0.123 0.000 0.211 1119 L C 2.560 179.436 176.870 0.011 0.000 1.071 1119 L CA 1.462 56.282 54.840 -0.034 0.000 0.749 1119 L CB -0.488 41.491 42.059 -0.133 0.000 0.890 1119 L HN -0.014 nan 8.230 nan 0.000 0.431 1120 A N -0.092 122.741 122.820 0.021 0.000 1.908 1120 A HA -0.192 4.202 4.320 0.123 0.000 0.218 1120 A C 2.261 179.867 177.584 0.037 0.000 1.181 1120 A CA 1.599 53.660 52.037 0.039 0.000 0.627 1120 A CB -0.801 18.226 19.000 0.046 0.000 0.818 1120 A HN 0.354 nan 8.150 nan 0.000 0.445 1121 L N -1.019 120.220 121.223 0.027 0.000 2.042 1121 L HA -0.218 4.196 4.340 0.123 0.000 0.210 1121 L C 2.929 179.809 176.870 0.018 0.000 1.076 1121 L CA 1.613 56.466 54.840 0.021 0.000 0.749 1121 L CB -0.411 41.656 42.059 0.014 0.000 0.893 1121 L HN 0.355 nan 8.230 nan 0.000 0.432 1122 R N -0.836 119.672 120.500 0.013 0.000 2.075 1122 R HA -0.094 4.319 4.340 0.123 0.000 0.232 1122 R C 2.193 178.505 176.300 0.020 0.000 1.126 1122 R CA 1.195 57.300 56.100 0.008 0.000 0.963 1122 R CB -0.422 29.875 30.300 -0.004 0.000 0.858 1122 R HN 0.223 nan 8.270 nan 0.000 0.435 1123 V N 1.532 121.470 119.914 0.040 0.000 2.427 1123 V HA -0.194 4.000 4.120 0.123 0.000 0.248 1123 V C 1.485 177.608 176.094 0.049 0.000 1.051 1123 V CA 1.749 64.084 62.300 0.058 0.000 1.048 1123 V CB -0.405 31.483 31.823 0.107 0.000 0.666 1123 V HN 0.203 nan 8.190 nan 0.000 0.456 1124 D N -0.440 119.986 120.400 0.043 0.000 2.178 1124 D HA -0.181 4.532 4.640 0.123 0.000 0.201 1124 D C 2.171 178.487 176.300 0.027 0.000 0.980 1124 D CA 1.218 55.240 54.000 0.036 0.000 0.842 1124 D CB -0.126 40.694 40.800 0.033 0.000 0.948 1124 D HN 0.435 nan 8.370 nan 0.000 0.472 1125 Q N 0.498 120.311 119.800 0.022 0.000 2.046 1125 Q HA -0.076 4.337 4.340 0.123 0.000 0.200 1125 Q C 2.143 178.153 176.000 0.017 0.000 0.975 1125 Q CA 1.010 56.823 55.803 0.015 0.000 0.836 1125 Q CB -0.245 28.498 28.738 0.009 0.000 0.896 1125 Q HN 0.238 nan 8.270 nan 0.000 0.428 1126 I N 0.222 120.803 120.570 0.017 0.000 2.151 1126 I HA -0.347 3.897 4.170 0.123 0.000 0.243 1126 I C 2.310 178.446 176.117 0.031 0.000 1.080 1126 I CA 1.764 63.076 61.300 0.020 0.000 1.339 1126 I CB -0.791 37.218 38.000 0.016 0.000 1.039 1126 I HN 0.294 nan 8.210 nan 0.000 0.409 1127 R N 0.718 121.239 120.500 0.036 0.000 2.080 1127 R HA -0.231 4.183 4.340 0.123 0.000 0.236 1127 R C 2.127 178.444 176.300 0.028 0.000 1.137 1127 R CA 2.191 58.313 56.100 0.037 0.000 0.943 1127 R CB -0.492 29.828 30.300 0.034 0.000 0.846 1127 R HN 0.363 nan 8.270 nan 0.000 0.431 1128 D N 0.206 120.619 120.400 0.022 0.000 2.104 1128 D HA -0.147 4.566 4.640 0.123 0.000 0.194 1128 D C 1.316 177.626 176.300 0.017 0.000 0.994 1128 D CA 1.613 55.624 54.000 0.017 0.000 0.830 1128 D CB -0.252 40.556 40.800 0.015 0.000 0.959 1128 D HN 0.231 nan 8.370 nan 0.000 0.452 1129 N N -0.993 117.718 118.700 0.017 0.000 2.091 1129 N HA -0.160 4.654 4.740 0.123 0.000 0.193 1129 N C 0.686 176.209 175.510 0.021 0.000 1.021 1129 N CA 0.604 53.664 53.050 0.017 0.000 0.862 1129 N CB -0.124 38.373 38.487 0.016 0.000 1.018 1129 N HN 0.286 nan 8.380 nan 0.000 0.429 1130 M N 0.000 119.617 119.600 0.029 0.000 2.572 1130 M HA 0.000 4.554 4.480 0.123 0.000 0.227 1130 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1130 M CB 0.000 32.633 32.600 0.056 0.000 1.302 1130 M HN 0.000 nan 8.290 nan 0.000 0.411