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 3cpb_1_A DATA FIRST_RESID 819 DATA SEQUENCE RLPYDASKWE FPRDRLKLGK PLXXXXXXQV IEADAFGIDK TATCRTVAVK DATA SEQUENCE MLKEGATHSE HRALMSELKI LIHIGHHLNV VNLLGACTKP GGPLMVITEF DATA SEQUENCE CKFGNLSTYL RSKRNEFVPY KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XVAPEDLYKD FLTLEHLICY SFQVAKGMEF DATA SEQUENCE LASRKCIHRD LAARNILLSE KNVVKICDFX XXXXXXXXXX XXXXXXXXLP DATA SEQUENCE LKWMAPETIF DRVYTIQSDV WSFGVLLWEI FSLGASPYPG VKIDEEFCRR DATA SEQUENCE LKEGTRMRAP DYTTPEMYQT MLDCWHGEPS QRPTFSELVE HLGNLLQANA DATA SEQUENCE QQDRHHHHHH 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 819 R HA 0.000 nan 4.340 nan 0.000 0.208 819 R C 0.000 176.281 176.300 -0.031 0.000 0.893 819 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 819 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 820 L N 4.096 125.289 121.223 -0.049 0.000 2.466 820 L HA 0.338 4.679 4.340 0.002 0.000 0.257 820 L C -1.882 175.000 176.870 0.019 0.000 1.189 820 L CA -1.608 53.205 54.840 -0.045 0.000 0.813 820 L CB 0.120 42.124 42.059 -0.091 0.000 1.118 820 L HN -0.100 nan 8.230 nan 0.000 0.471 821 P HA 0.123 nan 4.420 nan 0.000 0.282 821 P C -1.704 175.694 177.300 0.163 0.000 1.259 821 P CA -0.311 62.846 63.100 0.095 0.000 0.826 821 P CB 0.803 32.553 31.700 0.082 0.000 1.064 822 Y N 1.241 121.570 120.300 0.047 0.000 2.388 822 Y HA 0.272 4.824 4.550 0.002 0.000 0.328 822 Y C -0.412 175.565 175.900 0.129 0.000 0.963 822 Y CA -1.033 57.109 58.100 0.070 0.000 1.240 822 Y CB 0.589 39.074 38.460 0.042 0.000 1.118 822 Y HN 0.223 nan 8.280 nan 0.000 0.484 823 D N 5.094 125.348 120.400 -0.244 0.000 2.435 823 D HA 0.222 4.864 4.640 0.002 0.000 0.230 823 D C 0.898 176.929 176.300 -0.448 0.000 1.215 823 D CA 0.475 54.358 54.000 -0.196 0.000 0.947 823 D CB 0.991 41.800 40.800 0.014 0.000 1.048 823 D HN 0.745 nan 8.370 nan 0.000 0.512 824 A N 2.858 125.382 122.820 -0.493 0.000 1.933 824 A HA -0.148 4.173 4.320 0.002 0.000 0.218 824 A C 2.271 179.790 177.584 -0.109 0.000 1.175 824 A CA 1.295 53.137 52.037 -0.325 0.000 0.628 824 A CB -0.257 18.755 19.000 0.020 0.000 0.814 824 A HN 0.539 nan 8.150 nan 0.000 0.444 825 S N -0.560 115.081 115.700 -0.098 0.000 2.383 825 S HA -0.193 4.278 4.470 0.002 0.000 0.229 825 S C 1.992 176.516 174.600 -0.126 0.000 1.030 825 S CA 1.821 59.975 58.200 -0.076 0.000 1.002 825 S CB -0.188 62.971 63.200 -0.068 0.000 0.829 825 S HN 0.711 nan 8.310 nan 0.000 0.467 826 K N -0.771 119.495 120.400 -0.222 0.000 2.098 826 K HA -0.013 4.308 4.320 0.002 0.000 0.203 826 K C 1.456 177.748 176.600 -0.514 0.000 1.051 826 K CA 0.840 56.859 56.287 -0.448 0.000 0.957 826 K CB -0.029 32.075 32.500 -0.660 0.000 0.738 826 K HN 0.428 nan 8.250 nan 0.000 0.447 827 W N 1.141 122.397 121.300 -0.074 0.000 2.808 827 W HA 0.189 4.850 4.660 0.002 0.000 0.266 827 W C 0.261 176.874 176.519 0.158 0.000 1.247 827 W CA -0.713 56.651 57.345 0.030 0.000 1.440 827 W CB 0.353 29.840 29.460 0.045 0.000 1.040 827 W HN -0.011 nan 8.180 nan 0.000 0.606 828 E N 1.128 121.530 120.200 0.336 0.000 2.384 828 E HA 0.140 4.491 4.350 0.002 0.000 0.266 828 E C -1.188 175.618 176.600 0.344 0.000 1.012 828 E CA 0.078 56.696 56.400 0.364 0.000 0.901 828 E CB 0.254 30.119 29.700 0.275 0.000 0.967 828 E HN -0.067 nan 8.360 nan 0.000 0.435 829 F N 5.169 125.211 119.950 0.153 0.000 2.556 829 F HA 0.519 5.047 4.527 0.002 0.000 0.314 829 F C -2.431 173.425 175.800 0.092 0.000 1.106 829 F CA -2.602 55.464 58.000 0.109 0.000 0.911 829 F CB 1.758 40.827 39.000 0.114 0.000 1.190 829 F HN 0.392 nan 8.300 nan 0.000 0.448 830 P HA 0.341 nan 4.420 nan 0.000 0.275 830 P C 0.067 177.212 177.300 -0.258 0.000 1.227 830 P CA -0.208 62.702 63.100 -0.316 0.000 0.781 830 P CB 0.997 32.493 31.700 -0.340 0.000 0.906 831 R N 1.715 122.175 120.500 -0.066 0.000 2.092 831 R HA -0.107 4.234 4.340 0.002 0.000 0.231 831 R C 1.036 177.343 176.300 0.011 0.000 1.119 831 R CA 1.671 57.782 56.100 0.017 0.000 0.970 831 R CB -0.436 29.884 30.300 0.033 0.000 0.864 831 R HN 0.619 nan 8.270 nan 0.000 0.440 832 D N -0.117 120.263 120.400 -0.034 0.000 2.324 832 D HA -0.070 4.572 4.640 0.002 0.000 0.235 832 D C 1.076 177.363 176.300 -0.023 0.000 1.095 832 D CA 0.272 54.260 54.000 -0.020 0.000 0.871 832 D CB 0.091 40.869 40.800 -0.036 0.000 0.906 832 D HN -0.087 nan 8.370 nan 0.000 0.522 833 R N -0.174 120.297 120.500 -0.048 0.000 2.334 833 R HA 0.338 4.679 4.340 0.002 0.000 0.216 833 R C 0.075 176.598 176.300 0.372 0.000 0.905 833 R CA -0.156 55.971 56.100 0.044 0.000 1.064 833 R CB 0.372 30.471 30.300 -0.336 0.000 1.046 833 R HN 0.281 nan 8.270 nan 0.000 0.508 834 L N 0.705 122.105 121.223 0.295 0.000 2.334 834 L HA 0.421 4.762 4.340 0.002 0.000 0.276 834 L C 0.033 177.044 176.870 0.235 0.000 1.014 834 L CA -0.526 54.499 54.840 0.308 0.000 0.815 834 L CB 1.996 44.208 42.059 0.256 0.000 1.268 834 L HN -0.328 nan 8.230 nan 0.000 0.428 835 K N 4.298 124.835 120.400 0.227 0.000 2.507 835 K HA 0.470 4.791 4.320 0.002 0.000 0.253 835 K C -1.129 175.519 176.600 0.080 0.000 0.969 835 K CA -0.520 55.865 56.287 0.164 0.000 0.908 835 K CB 1.378 34.019 32.500 0.235 0.000 1.127 835 K HN 0.462 nan 8.250 nan 0.000 0.437 836 L N 2.581 123.839 121.223 0.058 0.000 2.410 836 L HA 0.192 4.533 4.340 0.002 0.000 0.273 836 L C 1.140 178.015 176.870 0.008 0.000 1.144 836 L CA -0.193 54.663 54.840 0.027 0.000 0.863 836 L CB 0.571 42.649 42.059 0.031 0.000 1.140 836 L HN 0.735 nan 8.230 nan 0.000 0.463 837 G N 3.247 112.034 108.800 -0.021 0.000 3.022 837 G HA2 0.301 4.262 3.960 0.002 0.000 0.157 837 G HA3 0.301 4.262 3.960 0.002 0.000 0.157 837 G C -0.497 174.389 174.900 -0.024 0.000 1.468 837 G CA -0.671 44.408 45.100 -0.034 0.000 1.058 837 G HN 0.666 nan 8.290 nan 0.000 0.581 838 K N 0.815 121.195 120.400 -0.033 0.000 2.326 838 K HA 0.408 4.729 4.320 0.002 0.000 0.275 838 K C -2.722 173.879 176.600 0.003 0.000 1.018 838 K CA -1.120 55.160 56.287 -0.012 0.000 0.962 838 K CB 0.933 33.428 32.500 -0.010 0.000 0.953 838 K HN 0.036 nan 8.250 nan 0.000 0.475 839 P HA 0.013 nan 4.420 nan 0.000 0.269 839 P C -0.713 176.614 177.300 0.045 0.000 1.217 839 P CA -0.027 63.092 63.100 0.031 0.000 0.783 839 P CB 0.479 32.194 31.700 0.025 0.000 0.898 848 V N 2.545 122.510 119.914 0.084 0.000 2.384 848 V HA 0.591 4.713 4.120 0.002 0.000 0.287 848 V C -0.496 175.654 176.094 0.092 0.000 1.020 848 V CA -0.494 61.867 62.300 0.101 0.000 0.850 848 V CB 0.903 32.836 31.823 0.184 0.000 0.987 848 V HN 0.635 nan 8.190 nan 0.000 0.436 849 I N 2.395 123.005 120.570 0.066 0.000 2.569 849 I HA 0.525 4.697 4.170 0.002 0.000 0.296 849 I C 0.051 176.185 176.117 0.028 0.000 1.028 849 I CA -0.705 60.621 61.300 0.044 0.000 1.082 849 I CB 1.633 39.647 38.000 0.025 0.000 1.264 849 I HN 0.622 nan 8.210 nan 0.000 0.429 850 E N 3.332 123.524 120.200 -0.014 0.000 2.366 850 E HA 0.698 5.049 4.350 0.002 0.000 0.266 850 E C -0.900 175.624 176.600 -0.127 0.000 1.051 850 E CA -0.436 55.885 56.400 -0.131 0.000 0.884 850 E CB 0.988 30.521 29.700 -0.279 0.000 1.006 850 E HN 0.847 nan 8.360 nan 0.000 0.417 851 A N 3.648 126.369 122.820 -0.165 0.000 2.610 851 A HA 0.346 4.667 4.320 0.002 0.000 0.291 851 A C -1.706 175.784 177.584 -0.157 0.000 1.086 851 A CA -0.896 51.076 52.037 -0.109 0.000 0.677 851 A CB 1.491 20.473 19.000 -0.031 0.000 1.278 851 A HN 0.640 nan 8.150 nan 0.000 0.414 852 D N 1.332 121.650 120.400 -0.137 0.000 2.232 852 D HA 0.547 5.188 4.640 0.002 0.000 0.242 852 D C -0.049 176.081 176.300 -0.283 0.000 1.093 852 D CA 0.457 54.283 54.000 -0.290 0.000 0.845 852 D CB 1.760 42.334 40.800 -0.376 0.000 1.124 852 D HN 0.779 nan 8.370 nan 0.000 0.467 853 A N 2.877 125.506 122.820 -0.319 0.000 2.276 853 A HA 0.560 4.881 4.320 0.002 0.000 0.316 853 A C -0.839 176.611 177.584 -0.223 0.000 1.229 853 A CA -0.608 51.360 52.037 -0.116 0.000 0.851 853 A CB 0.192 19.073 19.000 -0.199 0.000 1.165 853 A HN 0.425 nan 8.150 nan 0.000 0.513 854 F N 1.874 121.990 119.950 0.277 0.000 2.332 854 F HA 0.525 5.053 4.527 0.002 0.000 0.368 854 F C 1.271 177.225 175.800 0.255 0.000 1.110 854 F CA 0.556 58.668 58.000 0.187 0.000 1.087 854 F CB 1.575 40.637 39.000 0.105 0.000 1.235 854 F HN 0.965 nan 8.300 nan 0.000 0.470 855 G N 2.989 111.972 108.800 0.305 0.000 2.142 855 G HA2 -0.307 3.654 3.960 0.002 0.000 0.225 855 G HA3 -0.307 3.654 3.960 0.002 0.000 0.225 855 G C 0.813 175.893 174.900 0.300 0.000 1.015 855 G CA 0.253 45.505 45.100 0.255 0.000 0.716 855 G HN 0.736 nan 8.290 nan 0.000 0.508 856 I N -0.545 120.143 120.570 0.197 0.000 2.617 856 I HA 0.138 4.309 4.170 0.002 0.000 0.256 856 I C 0.484 176.593 176.117 -0.014 0.000 1.167 856 I CA 0.758 62.056 61.300 -0.003 0.000 1.469 856 I CB 0.145 37.887 38.000 -0.431 0.000 1.098 856 I HN 0.146 nan 8.210 nan 0.000 0.436 857 D N -0.556 119.842 120.400 -0.002 0.000 2.374 857 D HA 0.208 4.849 4.640 0.002 0.000 0.239 857 D C 0.679 176.980 176.300 0.002 0.000 0.991 857 D CA -0.419 53.570 54.000 -0.017 0.000 0.960 857 D CB 1.582 42.364 40.800 -0.031 0.000 1.284 857 D HN -0.112 nan 8.370 nan 0.000 0.512 858 K N -0.452 119.940 120.400 -0.014 0.000 2.097 858 K HA -0.088 4.233 4.320 0.002 0.000 0.205 858 K C 1.872 178.469 176.600 -0.005 0.000 1.050 858 K CA 1.385 57.666 56.287 -0.009 0.000 0.938 858 K CB -0.101 32.385 32.500 -0.023 0.000 0.718 858 K HN 0.526 nan 8.250 nan 0.000 0.442 859 T N -0.946 113.601 114.554 -0.012 0.000 2.821 859 T HA 0.034 4.385 4.350 0.002 0.000 0.267 859 T C 0.814 175.513 174.700 -0.002 0.000 1.046 859 T CA 0.641 62.734 62.100 -0.010 0.000 1.139 859 T CB 0.002 68.859 68.868 -0.018 0.000 0.871 859 T HN 0.140 nan 8.240 nan 0.000 0.454 860 A N 0.739 123.559 122.820 -0.000 0.000 2.413 860 A HA 0.660 4.981 4.320 0.002 0.000 0.307 860 A C 1.232 178.831 177.584 0.025 0.000 1.087 860 A CA -0.173 51.868 52.037 0.006 0.000 0.750 860 A CB 1.488 20.481 19.000 -0.012 0.000 1.296 860 A HN 0.263 nan 8.150 nan 0.000 0.423 861 T N -1.409 113.171 114.554 0.044 0.000 2.809 861 T HA 0.019 4.371 4.350 0.002 0.000 0.260 861 T C 0.889 175.648 174.700 0.099 0.000 1.039 861 T CA 1.225 63.381 62.100 0.093 0.000 1.141 861 T CB -0.490 68.445 68.868 0.113 0.000 0.869 861 T HN 0.799 nan 8.240 nan 0.000 0.437 862 C N 2.180 121.492 119.300 0.020 0.000 2.382 862 C HA 0.812 5.273 4.460 0.002 0.000 0.327 862 C C -0.311 174.575 174.990 -0.174 0.000 1.250 862 C CA -1.088 57.825 59.018 -0.173 0.000 1.707 862 C CB 0.496 28.119 27.740 -0.195 0.000 2.272 862 C HN 0.654 nan 8.230 nan 0.000 0.506 863 R N 3.581 123.931 120.500 -0.249 0.000 2.604 863 R HA 0.476 4.817 4.340 0.002 0.000 0.281 863 R C -0.915 175.261 176.300 -0.206 0.000 1.020 863 R CA -0.216 55.782 56.100 -0.170 0.000 0.899 863 R CB 1.823 32.053 30.300 -0.117 0.000 1.205 863 R HN 0.774 nan 8.270 nan 0.000 0.450 864 T N 3.391 117.854 114.554 -0.152 0.000 2.884 864 T HA 0.387 4.738 4.350 0.002 0.000 0.298 864 T C -0.080 174.564 174.700 -0.094 0.000 0.998 864 T CA -0.296 61.696 62.100 -0.180 0.000 1.124 864 T CB 0.969 69.706 68.868 -0.217 0.000 0.931 864 T HN 0.435 nan 8.240 nan 0.000 0.531 865 V N -0.526 119.314 119.914 -0.123 0.000 3.181 865 V HA 1.013 5.134 4.120 0.002 0.000 0.308 865 V C -0.790 175.312 176.094 0.014 0.000 1.214 865 V CA -1.627 60.660 62.300 -0.022 0.000 1.053 865 V CB 1.669 33.442 31.823 -0.083 0.000 1.069 865 V HN 0.999 nan 8.190 nan 0.000 0.441 866 A N 0.983 123.858 122.820 0.092 0.000 2.330 866 A HA 0.900 5.221 4.320 0.002 0.000 0.327 866 A C -0.768 176.836 177.584 0.034 0.000 1.155 866 A CA -0.701 51.399 52.037 0.104 0.000 0.803 866 A CB 1.570 20.676 19.000 0.178 0.000 1.208 866 A HN 1.452 nan 8.150 nan 0.000 0.477 867 V N 2.623 122.555 119.914 0.030 0.000 2.487 867 V HA 0.384 4.506 4.120 0.002 0.000 0.298 867 V C 0.001 176.105 176.094 0.017 0.000 1.028 867 V CA -0.695 61.615 62.300 0.016 0.000 0.860 867 V CB 1.675 33.513 31.823 0.024 0.000 0.991 867 V HN 0.902 nan 8.190 nan 0.000 0.427 868 K N 4.897 125.294 120.400 -0.006 0.000 2.211 868 K HA 0.684 5.005 4.320 0.002 0.000 0.275 868 K C -0.890 175.699 176.600 -0.018 0.000 1.024 868 K CA -0.465 55.814 56.287 -0.014 0.000 0.887 868 K CB 1.182 33.653 32.500 -0.048 0.000 1.084 868 K HN 0.714 nan 8.250 nan 0.000 0.463 869 M N 5.566 125.163 119.600 -0.005 0.000 2.327 869 M HA 0.316 4.797 4.480 0.002 0.000 0.298 869 M C -1.354 174.942 176.300 -0.006 0.000 1.065 869 M CA -0.827 54.471 55.300 -0.003 0.000 0.916 869 M CB 1.349 33.958 32.600 0.015 0.000 1.630 869 M HN 0.538 nan 8.290 nan 0.000 0.442 870 L N 4.427 125.642 121.223 -0.013 0.000 2.410 870 L HA 0.227 4.568 4.340 0.002 0.000 0.273 870 L C 0.325 177.203 176.870 0.014 0.000 1.152 870 L CA 0.149 54.987 54.840 -0.003 0.000 0.855 870 L CB 0.695 42.756 42.059 0.003 0.000 1.129 870 L HN 0.705 nan 8.230 nan 0.000 0.463 871 K N 2.977 123.386 120.400 0.015 0.000 2.319 871 K HA 0.041 4.363 4.320 0.002 0.000 0.265 871 K C -0.109 176.505 176.600 0.022 0.000 1.000 871 K CA -0.712 55.586 56.287 0.018 0.000 0.943 871 K CB 0.595 33.105 32.500 0.016 0.000 0.950 871 K HN 0.408 nan 8.250 nan 0.000 0.485 872 E N 1.165 121.378 120.200 0.021 0.000 2.452 872 E HA -0.030 4.321 4.350 0.002 0.000 0.261 872 E C 0.706 177.319 176.600 0.021 0.000 0.987 872 E CA 1.029 57.442 56.400 0.022 0.000 0.926 872 E CB 0.405 30.116 29.700 0.018 0.000 0.934 872 E HN 0.884 nan 8.360 nan 0.000 0.452 873 G N 1.800 110.614 108.800 0.023 0.000 2.198 873 G HA2 -0.267 3.695 3.960 0.002 0.000 0.260 873 G HA3 -0.267 3.695 3.960 0.002 0.000 0.260 873 G C 0.496 175.411 174.900 0.025 0.000 1.025 873 G CA 0.363 45.476 45.100 0.021 0.000 0.769 873 G HN 0.781 nan 8.290 nan 0.000 0.507 874 A N -0.345 122.494 122.820 0.032 0.000 2.313 874 A HA 0.754 5.075 4.320 0.002 0.000 0.261 874 A C 1.106 178.717 177.584 0.044 0.000 1.090 874 A CA 0.807 52.865 52.037 0.034 0.000 0.807 874 A CB 0.239 19.258 19.000 0.032 0.000 1.055 874 A HN 0.996 nan 8.150 nan 0.000 0.492 875 T N 0.247 114.828 114.554 0.045 0.000 2.903 875 T HA 0.093 4.444 4.350 0.002 0.000 0.314 875 T C 1.264 176.017 174.700 0.088 0.000 1.078 875 T CA 0.966 63.104 62.100 0.063 0.000 1.114 875 T CB 0.233 69.134 68.868 0.054 0.000 0.987 875 T HN 0.859 nan 8.240 nan 0.000 0.548 876 H N 1.844 120.921 119.070 0.012 0.000 2.319 876 H HA -0.140 4.417 4.556 0.002 0.000 0.299 876 H C 2.213 177.568 175.328 0.046 0.000 1.092 876 H CA 2.383 58.435 56.048 0.008 0.000 1.302 876 H CB -0.197 29.554 29.762 -0.018 0.000 1.373 876 H HN 0.581 nan 8.280 nan 0.000 0.497 877 S N -0.483 115.251 115.700 0.057 0.000 2.461 877 S HA -0.088 4.383 4.470 0.002 0.000 0.228 877 S C 1.898 176.479 174.600 -0.032 0.000 1.005 877 S CA 0.924 59.123 58.200 -0.003 0.000 0.942 877 S CB -0.038 63.205 63.200 0.072 0.000 0.776 877 S HN 0.617 nan 8.310 nan 0.000 0.514 878 E N 0.366 120.563 120.200 -0.005 0.000 2.150 878 E HA -0.150 4.201 4.350 0.002 0.000 0.193 878 E C 2.022 178.603 176.600 -0.032 0.000 0.985 878 E CA 0.953 57.344 56.400 -0.015 0.000 0.814 878 E CB -0.252 29.451 29.700 0.005 0.000 0.752 878 E HN 0.664 nan 8.360 nan 0.000 0.466 879 H N 1.485 120.479 119.070 -0.125 0.000 2.293 879 H HA -0.030 4.527 4.556 0.002 0.000 0.300 879 H C 2.052 177.275 175.328 -0.175 0.000 1.082 879 H CA 1.553 57.511 56.048 -0.150 0.000 1.308 879 H CB 0.232 29.887 29.762 -0.179 0.000 1.375 879 H HN 0.027 nan 8.280 nan 0.000 0.495 880 R N 0.269 120.718 120.500 -0.084 0.000 2.105 880 R HA -0.113 4.228 4.340 0.002 0.000 0.239 880 R C 2.600 178.824 176.300 -0.126 0.000 1.135 880 R CA 1.003 57.035 56.100 -0.113 0.000 0.967 880 R CB -0.317 29.905 30.300 -0.130 0.000 0.861 880 R HN 0.312 nan 8.270 nan 0.000 0.442 881 A N 1.441 124.193 122.820 -0.112 0.000 1.865 881 A HA -0.195 4.127 4.320 0.002 0.000 0.217 881 A C 2.110 179.612 177.584 -0.137 0.000 1.191 881 A CA 1.347 53.320 52.037 -0.107 0.000 0.623 881 A CB -0.556 18.394 19.000 -0.083 0.000 0.826 881 A HN 0.249 nan 8.150 nan 0.000 0.444 882 L N -1.340 119.782 121.223 -0.170 0.000 2.093 882 L HA -0.089 4.252 4.340 0.002 0.000 0.208 882 L C 2.346 179.076 176.870 -0.233 0.000 1.085 882 L CA 1.740 56.463 54.840 -0.195 0.000 0.755 882 L CB -0.463 41.469 42.059 -0.213 0.000 0.904 882 L HN 0.296 nan 8.230 nan 0.000 0.435 883 M N -1.065 118.365 119.600 -0.282 0.000 2.108 883 M HA -0.181 4.300 4.480 0.002 0.000 0.261 883 M C 2.375 178.565 176.300 -0.184 0.000 1.066 883 M CA 1.670 56.811 55.300 -0.265 0.000 1.107 883 M CB -1.065 31.389 32.600 -0.243 0.000 1.356 883 M HN 0.297 nan 8.290 nan 0.000 0.406 884 S N -0.288 115.324 115.700 -0.147 0.000 2.371 884 S HA -0.140 4.331 4.470 0.002 0.000 0.224 884 S C 1.782 176.310 174.600 -0.121 0.000 1.029 884 S CA 1.032 59.163 58.200 -0.116 0.000 0.978 884 S CB -0.203 62.937 63.200 -0.100 0.000 0.833 884 S HN 0.494 nan 8.310 nan 0.000 0.466 885 E N 0.657 120.776 120.200 -0.135 0.000 2.118 885 E HA -0.205 4.146 4.350 0.002 0.000 0.195 885 E C 2.044 178.557 176.600 -0.145 0.000 0.992 885 E CA 1.107 57.425 56.400 -0.137 0.000 0.804 885 E CB -0.131 29.483 29.700 -0.143 0.000 0.741 885 E HN 0.358 nan 8.360 nan 0.000 0.458 886 L N 1.140 122.264 121.223 -0.165 0.000 2.027 886 L HA -0.122 4.219 4.340 0.002 0.000 0.206 886 L C 1.932 178.697 176.870 -0.176 0.000 1.074 886 L CA 1.824 56.551 54.840 -0.187 0.000 0.745 886 L CB -0.208 41.721 42.059 -0.217 0.000 0.898 886 L HN -0.090 nan 8.230 nan 0.000 0.433 887 K N -0.312 120.012 120.400 -0.128 0.000 2.097 887 K HA -0.087 4.234 4.320 0.002 0.000 0.205 887 K C 2.126 178.697 176.600 -0.049 0.000 1.050 887 K CA 1.776 58.020 56.287 -0.072 0.000 0.938 887 K CB -0.278 32.194 32.500 -0.047 0.000 0.718 887 K HN 0.364 nan 8.250 nan 0.000 0.442 888 I N 1.097 121.631 120.570 -0.060 0.000 2.179 888 I HA -0.311 3.860 4.170 0.002 0.000 0.242 888 I C 2.158 178.269 176.117 -0.010 0.000 1.088 888 I CA 1.264 62.554 61.300 -0.017 0.000 1.357 888 I CB -0.190 37.781 38.000 -0.048 0.000 1.051 888 I HN 0.127 nan 8.210 nan 0.000 0.409 889 L N 0.234 121.408 121.223 -0.083 0.000 2.079 889 L HA -0.241 4.100 4.340 0.002 0.000 0.210 889 L C 2.442 179.227 176.870 -0.142 0.000 1.081 889 L CA 1.500 56.277 54.840 -0.105 0.000 0.752 889 L CB -0.385 41.578 42.059 -0.159 0.000 0.896 889 L HN 0.216 nan 8.230 nan 0.000 0.433 890 I N -1.147 119.281 120.570 -0.238 0.000 2.142 890 I HA -0.343 3.828 4.170 0.002 0.000 0.240 890 I C 2.622 178.748 176.117 0.015 0.000 1.078 890 I CA 1.522 62.667 61.300 -0.258 0.000 1.343 890 I CB -0.482 37.309 38.000 -0.348 0.000 1.046 890 I HN 0.286 nan 8.210 nan 0.000 0.405 891 H N 1.793 120.840 119.070 -0.040 0.000 2.319 891 H HA -0.194 4.364 4.556 0.002 0.000 0.299 891 H C 2.111 177.447 175.328 0.014 0.000 1.092 891 H CA 2.353 58.401 56.048 0.000 0.000 1.302 891 H CB -0.296 29.453 29.762 -0.022 0.000 1.373 891 H HN 0.465 nan 8.280 nan 0.000 0.497 892 I N -2.134 118.374 120.570 -0.103 0.000 2.361 892 I HA 0.124 4.295 4.170 0.002 0.000 0.251 892 I C 1.436 177.579 176.117 0.044 0.000 1.133 892 I CA 0.761 61.974 61.300 -0.144 0.000 1.413 892 I CB -0.611 37.386 38.000 -0.004 0.000 1.073 892 I HN 0.546 nan 8.210 nan 0.000 0.424 893 G N 0.820 109.705 108.800 0.142 0.000 2.728 893 G HA2 -0.316 3.646 3.960 0.002 0.000 0.294 893 G HA3 -0.316 3.646 3.960 0.002 0.000 0.294 893 G C -0.510 174.588 174.900 0.330 0.000 1.342 893 G CA 0.146 45.400 45.100 0.257 0.000 0.866 893 G HN 0.958 nan 8.290 nan 0.000 0.534 894 H N 0.735 119.914 119.070 0.182 0.000 2.722 894 H HA 0.659 5.216 4.556 0.002 0.000 0.328 894 H C 0.128 175.370 175.328 -0.144 0.000 1.067 894 H CA 0.476 56.553 56.048 0.048 0.000 1.447 894 H CB 0.542 30.320 29.762 0.028 0.000 1.469 894 H HN 0.768 nan 8.280 nan 0.000 0.544 895 H N 5.132 123.552 119.070 -1.083 0.000 2.865 895 H HA 0.053 4.610 4.556 0.002 0.000 0.362 895 H C 0.208 174.937 175.328 -0.998 0.000 1.114 895 H CA -0.750 54.539 56.048 -1.265 0.000 1.208 895 H CB 1.621 30.357 29.762 -1.709 0.000 1.727 895 H HN 0.720 nan 8.280 nan 0.000 0.534 896 L N 4.159 124.754 121.223 -1.046 0.000 2.129 896 L HA -0.166 4.175 4.340 0.002 0.000 0.212 896 L C 0.667 177.400 176.870 -0.228 0.000 1.087 896 L CA 2.034 56.581 54.840 -0.489 0.000 0.757 896 L CB -0.271 41.548 42.059 -0.399 0.000 0.896 896 L HN 0.617 nan 8.230 nan 0.000 0.434 897 N N -2.074 116.603 118.700 -0.039 0.000 2.235 897 N HA 0.168 4.909 4.740 0.002 0.000 0.209 897 N C -1.091 174.415 175.510 -0.007 0.000 1.122 897 N CA -0.185 52.888 53.050 0.038 0.000 0.845 897 N CB 0.890 39.427 38.487 0.083 0.000 1.004 897 N HN 0.027 nan 8.380 nan 0.000 0.499 898 V N 1.036 120.918 119.914 -0.053 0.000 2.531 898 V HA 0.188 4.310 4.120 0.002 0.000 0.301 898 V C 0.196 176.254 176.094 -0.059 0.000 1.034 898 V CA -1.112 61.154 62.300 -0.057 0.000 0.865 898 V CB 2.073 33.867 31.823 -0.048 0.000 0.995 898 V HN -0.160 nan 8.190 nan 0.000 0.424 899 V N 6.161 126.046 119.914 -0.048 0.000 2.644 899 V HA -0.074 4.047 4.120 0.002 0.000 0.303 899 V C 0.774 176.851 176.094 -0.028 0.000 1.058 899 V CA 0.706 62.975 62.300 -0.051 0.000 1.228 899 V CB -0.215 31.558 31.823 -0.083 0.000 0.861 899 V HN 0.987 nan 8.190 nan 0.000 0.484 900 N N 5.959 124.661 118.700 0.004 0.000 2.470 900 N HA 0.254 4.995 4.740 0.002 0.000 0.268 900 N C -0.438 175.105 175.510 0.055 0.000 1.136 900 N CA -0.693 52.398 53.050 0.068 0.000 0.961 900 N CB 1.189 39.751 38.487 0.124 0.000 1.067 900 N HN 0.604 nan 8.380 nan 0.000 0.468 901 L N 3.541 124.805 121.223 0.068 0.000 2.349 901 L HA 0.173 4.514 4.340 0.002 0.000 0.275 901 L C 0.339 177.333 176.870 0.207 0.000 1.115 901 L CA 0.275 55.143 54.840 0.047 0.000 0.820 901 L CB 0.707 42.693 42.059 -0.121 0.000 1.135 901 L HN 0.608 nan 8.230 nan 0.000 0.445 902 L N 4.224 125.543 121.223 0.159 0.000 2.609 902 L HA 0.569 4.910 4.340 0.002 0.000 0.230 902 L C 0.864 177.867 176.870 0.222 0.000 1.064 902 L CA 0.336 55.271 54.840 0.159 0.000 0.873 902 L CB 0.155 42.206 42.059 -0.014 0.000 1.139 902 L HN 0.836 nan 8.230 nan 0.000 0.490 903 G N -0.275 108.665 108.800 0.233 0.000 2.320 903 G HA2 0.613 4.574 3.960 0.002 0.000 0.296 903 G HA3 0.613 4.574 3.960 0.002 0.000 0.296 903 G C -2.219 172.811 174.900 0.217 0.000 1.306 903 G CA 0.093 45.379 45.100 0.311 0.000 0.836 903 G HN 0.090 nan 8.290 nan 0.000 0.517 904 A N -1.630 121.368 122.820 0.297 0.000 2.604 904 A HA 0.654 4.975 4.320 0.002 0.000 0.295 904 A C -0.968 176.762 177.584 0.243 0.000 1.067 904 A CA -0.261 51.898 52.037 0.203 0.000 0.683 904 A CB 1.101 20.178 19.000 0.129 0.000 1.281 904 A HN 1.711 nan 8.150 nan 0.000 0.407 905 C N 2.104 121.493 119.300 0.148 0.000 2.264 905 C HA 0.644 5.105 4.460 0.002 0.000 0.322 905 C C 1.571 176.588 174.990 0.045 0.000 1.210 905 C CA 0.326 59.423 59.018 0.132 0.000 1.539 905 C CB -0.311 27.504 27.740 0.125 0.000 2.167 905 C HN 1.016 nan 8.230 nan 0.000 0.463 906 T N -0.905 113.673 114.554 0.041 0.000 2.964 906 T HA 0.173 4.524 4.350 0.002 0.000 0.250 906 T C 0.473 175.196 174.700 0.039 0.000 0.982 906 T CA 0.017 62.093 62.100 -0.041 0.000 0.959 906 T CB 0.073 68.782 68.868 -0.265 0.000 1.141 906 T HN 0.534 nan 8.240 nan 0.000 0.494 907 K N 2.497 122.946 120.400 0.082 0.000 2.219 907 K HA 0.430 4.751 4.320 0.002 0.000 0.258 907 K C -2.473 174.163 176.600 0.060 0.000 1.008 907 K CA -1.740 54.596 56.287 0.081 0.000 0.928 907 K CB 0.242 32.798 32.500 0.093 0.000 0.983 907 K HN 0.188 nan 8.250 nan 0.000 0.484 908 P HA 0.033 nan 4.420 nan 0.000 0.271 908 P C 0.296 177.615 177.300 0.031 0.000 1.233 908 P CA 0.199 63.320 63.100 0.035 0.000 0.789 908 P CB 0.488 32.203 31.700 0.025 0.000 0.951 909 G N -1.485 107.330 108.800 0.025 0.000 2.192 909 G HA2 0.189 4.150 3.960 0.002 0.000 0.193 909 G HA3 0.189 4.150 3.960 0.002 0.000 0.193 909 G C 0.223 175.137 174.900 0.023 0.000 0.999 909 G CA -0.102 45.010 45.100 0.020 0.000 0.659 909 G HN 0.989 nan 8.290 nan 0.000 0.503 910 G N -0.962 107.857 108.800 0.030 0.000 2.430 910 G HA2 0.694 4.655 3.960 0.002 0.000 0.300 910 G HA3 0.694 4.655 3.960 0.002 0.000 0.300 910 G C -3.243 171.683 174.900 0.043 0.000 1.330 910 G CA 0.104 45.224 45.100 0.034 0.000 0.813 910 G HN 0.356 nan 8.290 nan 0.000 0.487 911 P HA 0.459 nan 4.420 nan 0.000 0.274 911 P C -0.326 176.998 177.300 0.041 0.000 1.231 911 P CA -0.684 62.444 63.100 0.046 0.000 0.790 911 P CB 0.871 32.592 31.700 0.036 0.000 0.951 912 L N 2.687 123.929 121.223 0.032 0.000 2.455 912 L HA 0.285 4.626 4.340 0.002 0.000 0.272 912 L C -0.506 176.337 176.870 -0.045 0.000 1.174 912 L CA 0.948 55.767 54.840 -0.035 0.000 0.869 912 L CB -0.688 41.268 42.059 -0.172 0.000 1.130 912 L HN 0.307 nan 8.230 nan 0.000 0.474 913 M N 5.105 124.686 119.600 -0.033 0.000 2.386 913 M HA 0.487 4.968 4.480 0.002 0.000 0.293 913 M C -1.283 175.003 176.300 -0.023 0.000 1.120 913 M CA -0.662 54.632 55.300 -0.011 0.000 0.909 913 M CB 2.332 34.957 32.600 0.042 0.000 1.661 913 M HN 0.247 nan 8.290 nan 0.000 0.452 914 V N 4.427 124.317 119.914 -0.040 0.000 2.409 914 V HA 0.555 4.676 4.120 0.002 0.000 0.291 914 V C -0.594 175.480 176.094 -0.034 0.000 1.020 914 V CA -0.538 61.730 62.300 -0.053 0.000 0.848 914 V CB 1.804 33.568 31.823 -0.099 0.000 0.990 914 V HN 0.695 nan 8.190 nan 0.000 0.430 915 I N 5.006 125.564 120.570 -0.020 0.000 2.362 915 I HA 0.574 4.745 4.170 0.002 0.000 0.289 915 I C 0.497 176.597 176.117 -0.029 0.000 0.994 915 I CA -0.139 61.143 61.300 -0.030 0.000 1.158 915 I CB 1.987 39.948 38.000 -0.065 0.000 1.315 915 I HN 0.748 nan 8.210 nan 0.000 0.451 916 T N 1.189 115.727 114.554 -0.026 0.000 2.905 916 T HA 0.476 4.827 4.350 0.002 0.000 0.283 916 T C -0.175 174.528 174.700 0.005 0.000 1.031 916 T CA -0.974 61.118 62.100 -0.014 0.000 1.002 916 T CB 1.422 70.270 68.868 -0.033 0.000 1.200 916 T HN 0.646 nan 8.240 nan 0.000 0.560 917 E N 0.168 120.377 120.200 0.014 0.000 2.438 917 E HA 0.197 4.548 4.350 0.002 0.000 0.261 917 E C -1.180 175.471 176.600 0.085 0.000 1.103 917 E CA -0.749 55.671 56.400 0.034 0.000 0.959 917 E CB 0.225 29.934 29.700 0.016 0.000 0.958 917 E HN 0.502 nan 8.360 nan 0.000 0.447 918 F N 2.139 122.056 119.950 -0.055 0.000 2.385 918 F HA 0.292 4.820 4.527 0.002 0.000 0.360 918 F C -0.898 174.869 175.800 -0.055 0.000 1.122 918 F CA -1.425 56.543 58.000 -0.052 0.000 1.090 918 F CB 0.667 39.628 39.000 -0.064 0.000 1.150 918 F HN 0.473 nan 8.300 nan 0.000 0.472 919 C N 7.763 126.686 119.300 -0.629 0.000 2.322 919 C HA 0.165 4.626 4.460 0.002 0.000 0.343 919 C C 1.974 176.410 174.990 -0.923 0.000 1.190 919 C CA -0.684 58.005 59.018 -0.548 0.000 1.704 919 C CB -0.430 27.138 27.740 -0.287 0.000 2.293 919 C HN 1.032 nan 8.230 nan 0.000 0.523 920 K N 1.715 121.644 120.400 -0.786 0.000 2.089 920 K HA -0.183 4.138 4.320 0.002 0.000 0.210 920 K C 0.892 177.065 176.600 -0.712 0.000 1.048 920 K CA 2.049 57.849 56.287 -0.812 0.000 0.926 920 K CB -0.060 31.933 32.500 -0.845 0.000 0.714 920 K HN 0.764 nan 8.250 nan 0.000 0.448 921 F N -0.312 119.484 119.950 -0.257 0.000 2.754 921 F HA 0.188 4.716 4.527 0.001 0.000 0.297 921 F C 1.423 177.145 175.800 -0.131 0.000 1.122 921 F CA 0.250 58.151 58.000 -0.165 0.000 1.400 921 F CB 0.449 39.284 39.000 -0.275 0.000 1.117 921 F HN 0.244 nan 8.300 nan 0.000 0.587 922 G N 1.237 109.997 108.800 -0.067 0.000 2.584 922 G HA2 -0.316 3.645 3.960 0.002 0.000 0.229 922 G HA3 -0.316 3.645 3.960 0.002 0.000 0.229 922 G C -0.436 174.470 174.900 0.011 0.000 1.320 922 G CA -0.410 44.677 45.100 -0.022 0.000 0.891 922 G HN 0.612 nan 8.290 nan 0.000 0.573 923 N N -0.017 118.702 118.700 0.032 0.000 2.518 923 N HA 0.393 5.135 4.740 0.002 0.000 0.266 923 N C 1.302 176.829 175.510 0.028 0.000 1.196 923 N CA 0.134 53.206 53.050 0.037 0.000 0.947 923 N CB 1.125 39.613 38.487 0.001 0.000 1.098 923 N HN 0.856 nan 8.380 nan 0.000 0.450 924 L N 2.186 123.409 121.223 0.000 0.000 2.093 924 L HA -0.072 4.269 4.340 0.002 0.000 0.208 924 L C 2.321 179.217 176.870 0.043 0.000 1.085 924 L CA 1.527 56.352 54.840 -0.026 0.000 0.755 924 L CB -1.231 40.768 42.059 -0.100 0.000 0.904 924 L HN 0.902 nan 8.230 nan 0.000 0.435 925 S N -1.467 114.265 115.700 0.053 0.000 2.359 925 S HA -0.252 4.220 4.470 0.002 0.000 0.222 925 S C 1.985 176.614 174.600 0.049 0.000 1.038 925 S CA 2.236 60.478 58.200 0.069 0.000 1.051 925 S CB -0.513 62.743 63.200 0.093 0.000 0.944 925 S HN 0.620 nan 8.310 nan 0.000 0.433 926 T N 0.409 114.991 114.554 0.047 0.000 2.720 926 T HA -0.142 4.210 4.350 0.002 0.000 0.268 926 T C 1.504 176.229 174.700 0.042 0.000 1.037 926 T CA 1.781 63.903 62.100 0.037 0.000 1.144 926 T CB -0.653 68.235 68.868 0.034 0.000 0.864 926 T HN 0.618 nan 8.240 nan 0.000 0.444 927 Y N 1.664 121.937 120.300 -0.045 0.000 2.181 927 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 927 Y C 2.030 177.875 175.900 -0.093 0.000 1.146 927 Y CA 1.114 59.176 58.100 -0.063 0.000 1.164 927 Y CB -0.450 37.959 38.460 -0.085 0.000 0.982 927 Y HN 0.124 nan 8.280 nan 0.000 0.515 928 L N -0.314 120.887 121.223 -0.037 0.000 2.131 928 L HA -0.211 4.130 4.340 0.002 0.000 0.210 928 L C 2.582 179.318 176.870 -0.222 0.000 1.092 928 L CA 1.556 56.304 54.840 -0.152 0.000 0.759 928 L CB -0.513 41.498 42.059 -0.081 0.000 0.903 928 L HN 0.134 nan 8.230 nan 0.000 0.435 929 R N 0.595 121.010 120.500 -0.143 0.000 2.096 929 R HA -0.145 4.196 4.340 0.002 0.000 0.235 929 R C 2.536 178.740 176.300 -0.160 0.000 1.127 929 R CA 1.621 57.648 56.100 -0.121 0.000 0.968 929 R CB -0.225 30.043 30.300 -0.054 0.000 0.861 929 R HN 0.438 nan 8.270 nan 0.000 0.440 930 S N -0.580 114.996 115.700 -0.206 0.000 2.515 930 S HA 0.027 4.498 4.470 0.002 0.000 0.231 930 S C 1.311 175.735 174.600 -0.295 0.000 0.987 930 S CA 0.501 58.569 58.200 -0.220 0.000 0.936 930 S CB 0.124 63.200 63.200 -0.207 0.000 0.766 930 S HN 0.116 nan 8.310 nan 0.000 0.528 931 K N 0.782 120.958 120.400 -0.372 0.000 2.358 931 K HA 0.294 4.615 4.320 0.002 0.000 0.197 931 K C 1.638 178.045 176.600 -0.322 0.000 1.025 931 K CA -0.233 55.813 56.287 -0.402 0.000 1.104 931 K CB -0.017 32.188 32.500 -0.490 0.000 0.855 931 K HN 0.304 nan 8.250 nan 0.000 0.531 932 R N 0.887 121.232 120.500 -0.258 0.000 2.113 932 R HA -0.148 4.193 4.340 0.002 0.000 0.244 932 R C 1.102 177.332 176.300 -0.118 0.000 1.142 932 R CA 1.507 57.497 56.100 -0.183 0.000 0.953 932 R CB -0.620 29.616 30.300 -0.106 0.000 0.860 932 R HN 0.374 nan 8.270 nan 0.000 0.438 933 N N 0.478 119.091 118.700 -0.144 0.000 2.449 933 N HA -0.029 4.712 4.740 0.002 0.000 0.191 933 N C -0.246 175.094 175.510 -0.285 0.000 1.161 933 N CA 0.081 53.056 53.050 -0.125 0.000 0.863 933 N CB 0.294 38.730 38.487 -0.085 0.000 0.980 933 N HN 0.296 nan 8.380 nan 0.000 0.458 934 E N 0.537 120.443 120.200 -0.490 0.000 3.646 934 E HA 0.113 4.464 4.350 0.002 0.000 0.211 934 E C -1.408 174.594 176.600 -0.996 0.000 1.034 934 E CA -0.300 55.368 56.400 -1.221 0.000 1.341 934 E CB 0.453 29.581 29.700 -0.954 0.000 1.202 934 E HN 0.169 nan 8.360 nan 0.000 0.447 935 F N 1.573 121.197 119.950 -0.544 0.000 2.520 935 F HA 0.514 5.042 4.527 0.002 0.000 0.322 935 F C -0.912 174.976 175.800 0.145 0.000 1.103 935 F CA -0.971 56.932 58.000 -0.161 0.000 0.926 935 F CB 1.205 40.097 39.000 -0.180 0.000 1.154 935 F HN -0.142 nan 8.300 nan 0.000 0.453 936 V N 4.141 123.595 119.914 -0.767 0.000 2.841 936 V HA 0.537 4.658 4.120 0.002 0.000 0.310 936 V C -2.368 173.016 176.094 -1.184 0.000 1.090 936 V CA -1.760 60.071 62.300 -0.781 0.000 0.930 936 V CB 1.649 33.138 31.823 -0.558 0.000 1.014 936 V HN 0.592 nan 8.190 nan 0.000 0.425 937 P HA -0.041 nan 4.420 nan 0.000 0.218 937 P C -0.196 177.064 177.300 -0.067 0.000 1.148 937 P CA 1.763 64.696 63.100 -0.278 0.000 0.822 937 P CB -0.145 31.604 31.700 0.081 0.000 0.784 938 Y N -4.063 116.073 120.300 -0.275 0.000 2.677 938 Y HA 0.625 5.177 4.550 0.002 0.000 0.334 938 Y C -0.542 175.168 175.900 -0.317 0.000 1.196 938 Y CA -1.570 56.427 58.100 -0.172 0.000 1.059 938 Y CB 0.556 39.018 38.460 0.005 0.000 1.315 938 Y HN -0.387 nan 8.280 nan 0.000 0.455 991 A N 1.783 124.557 122.820 -0.076 0.000 2.450 991 A HA 0.754 5.075 4.320 0.002 0.000 0.255 991 A C -1.856 175.725 177.584 -0.005 0.000 1.096 991 A CA -0.757 51.259 52.037 -0.035 0.000 0.778 991 A CB -0.546 18.400 19.000 -0.090 0.000 1.031 991 A HN 0.893 nan 8.150 nan 0.000 0.494 992 P HA 0.295 nan 4.420 nan 0.000 0.293 992 P C 0.070 177.321 177.300 -0.081 0.000 1.313 992 P CA -0.310 62.756 63.100 -0.057 0.000 0.787 992 P CB 1.203 32.846 31.700 -0.094 0.000 0.910 993 E N 1.456 121.670 120.200 0.023 0.000 2.204 993 E HA -0.167 4.184 4.350 0.002 0.000 0.194 993 E C 1.093 177.665 176.600 -0.046 0.000 0.989 993 E CA 1.048 57.508 56.400 0.101 0.000 0.824 993 E CB 0.055 29.852 29.700 0.162 0.000 0.756 993 E HN 0.612 nan 8.360 nan 0.000 0.477 994 D N 1.014 121.351 120.400 -0.104 0.000 2.350 994 D HA -0.164 4.477 4.640 0.002 0.000 0.216 994 D C 1.921 178.065 176.300 -0.260 0.000 0.968 994 D CA 0.375 54.300 54.000 -0.125 0.000 0.894 994 D CB -0.129 40.624 40.800 -0.079 0.000 0.909 994 D HN 0.160 nan 8.370 nan 0.000 0.520 995 L N -0.076 120.855 121.223 -0.487 0.000 2.201 995 L HA -0.098 4.243 4.340 0.002 0.000 0.212 995 L C 0.628 176.890 176.870 -1.012 0.000 1.105 995 L CA 1.236 55.615 54.840 -0.768 0.000 0.775 995 L CB -0.462 40.956 42.059 -1.069 0.000 0.913 995 L HN -0.000 nan 8.230 nan 0.000 0.440 996 Y N -1.043 118.936 120.300 -0.535 0.000 2.736 996 Y HA 0.339 4.890 4.550 0.002 0.000 0.293 996 Y C 0.535 176.222 175.900 -0.356 0.000 1.062 996 Y CA -1.083 56.424 58.100 -0.988 0.000 1.247 996 Y CB -0.662 37.309 38.460 -0.814 0.000 1.200 996 Y HN -0.083 nan 8.280 nan 0.000 0.552 997 K N 2.157 122.517 120.400 -0.066 0.000 2.447 997 K HA -0.069 4.252 4.320 0.002 0.000 0.281 997 K C -0.121 176.621 176.600 0.236 0.000 1.031 997 K CA 0.795 57.136 56.287 0.090 0.000 1.019 997 K CB 0.169 32.700 32.500 0.052 0.000 0.918 997 K HN 0.509 nan 8.250 nan 0.000 0.476 998 D N 1.834 122.354 120.400 0.201 0.000 3.079 998 D HA -0.224 4.417 4.640 0.002 0.000 0.214 998 D C -0.361 176.046 176.300 0.178 0.000 1.145 998 D CA 0.992 55.096 54.000 0.173 0.000 0.958 998 D CB -1.282 39.597 40.800 0.131 0.000 1.117 998 D HN 0.298 nan 8.370 nan 0.000 0.416 999 F N 0.457 120.375 119.950 -0.053 0.000 2.450 999 F HA 0.278 4.807 4.527 0.002 0.000 0.339 999 F C 1.437 177.046 175.800 -0.319 0.000 1.146 999 F CA -0.341 57.586 58.000 -0.122 0.000 1.267 999 F CB 0.458 39.420 39.000 -0.063 0.000 1.178 999 F HN -0.173 nan 8.300 nan 0.000 0.585 1000 L N 2.302 123.379 121.223 -0.242 0.000 2.371 1000 L HA 0.361 4.702 4.340 0.002 0.000 0.272 1000 L C 0.436 177.145 176.870 -0.268 0.000 1.124 1000 L CA -0.328 54.272 54.840 -0.399 0.000 0.816 1000 L CB 1.055 43.044 42.059 -0.117 0.000 1.129 1000 L HN 0.761 nan 8.230 nan 0.000 0.448 1001 T N -1.064 113.401 114.554 -0.148 0.000 2.883 1001 T HA 0.403 4.754 4.350 0.002 0.000 0.284 1001 T C 1.084 175.887 174.700 0.171 0.000 1.041 1001 T CA -0.918 61.148 62.100 -0.056 0.000 1.007 1001 T CB 1.103 70.034 68.868 0.105 0.000 1.220 1001 T HN 0.419 nan 8.240 nan 0.000 0.552 1002 L N 0.162 121.494 121.223 0.182 0.000 2.127 1002 L HA -0.056 4.285 4.340 0.002 0.000 0.211 1002 L C 2.944 179.907 176.870 0.155 0.000 1.089 1002 L CA 1.637 56.634 54.840 0.261 0.000 0.757 1002 L CB -0.496 41.738 42.059 0.292 0.000 0.899 1002 L HN 0.877 nan 8.230 nan 0.000 0.434 1003 E N -0.267 119.993 120.200 0.100 0.000 2.051 1003 E HA -0.258 4.093 4.350 0.002 0.000 0.192 1003 E C 2.066 178.580 176.600 -0.143 0.000 0.991 1003 E CA 1.543 57.931 56.400 -0.020 0.000 0.799 1003 E CB 0.023 29.677 29.700 -0.077 0.000 0.748 1003 E HN 0.540 nan 8.360 nan 0.000 0.449 1004 H N 0.424 119.366 119.070 -0.214 0.000 2.319 1004 H HA -0.150 4.407 4.556 0.002 0.000 0.297 1004 H C 2.163 177.019 175.328 -0.787 0.000 1.097 1004 H CA 1.846 57.577 56.048 -0.529 0.000 1.285 1004 H CB -0.231 29.291 29.762 -0.399 0.000 1.368 1004 H HN 0.167 nan 8.280 nan 0.000 0.495 1005 L N -0.281 120.761 121.223 -0.303 0.000 2.027 1005 L HA -0.137 4.204 4.340 0.002 0.000 0.206 1005 L C 2.208 178.945 176.870 -0.223 0.000 1.074 1005 L CA 1.189 55.768 54.840 -0.435 0.000 0.745 1005 L CB -0.426 41.167 42.059 -0.777 0.000 0.898 1005 L HN 0.275 nan 8.230 nan 0.000 0.433 1006 I N -0.978 119.638 120.570 0.077 0.000 2.394 1006 I HA -0.310 3.861 4.170 0.002 0.000 0.251 1006 I C 2.819 179.042 176.117 0.177 0.000 1.136 1006 I CA 0.743 62.215 61.300 0.286 0.000 1.425 1006 I CB -0.396 37.736 38.000 0.220 0.000 1.079 1006 I HN 0.411 nan 8.210 nan 0.000 0.425 1007 C N 0.574 119.886 119.300 0.019 0.000 2.453 1007 C HA -0.209 4.252 4.460 0.002 0.000 0.277 1007 C C 2.895 178.007 174.990 0.204 0.000 1.262 1007 C CA 0.749 59.809 59.018 0.069 0.000 1.718 1007 C CB -0.876 26.788 27.740 -0.126 0.000 2.031 1007 C HN 0.463 nan 8.230 nan 0.000 0.480 1008 Y N 1.624 122.001 120.300 0.128 0.000 2.207 1008 Y HA -0.118 4.433 4.550 0.002 0.000 0.287 1008 Y C 2.906 178.909 175.900 0.172 0.000 1.156 1008 Y CA 1.679 59.842 58.100 0.105 0.000 1.182 1008 Y CB -1.292 37.194 38.460 0.043 0.000 0.979 1008 Y HN 0.342 nan 8.280 nan 0.000 0.521 1009 S N -0.241 115.688 115.700 0.382 0.000 2.368 1009 S HA -0.153 4.318 4.470 0.002 0.000 0.224 1009 S C 1.850 176.768 174.600 0.531 0.000 1.029 1009 S CA 1.002 59.456 58.200 0.424 0.000 0.988 1009 S CB -0.723 62.735 63.200 0.430 0.000 0.838 1009 S HN 0.416 nan 8.310 nan 0.000 0.462 1010 F N 2.629 122.742 119.950 0.271 0.000 2.095 1010 F HA -0.143 4.385 4.527 0.002 0.000 0.298 1010 F C 2.332 178.245 175.800 0.188 0.000 1.104 1010 F CA 1.524 59.648 58.000 0.208 0.000 1.232 1010 F CB -0.802 38.275 39.000 0.129 0.000 0.987 1010 F HN 0.189 nan 8.300 nan 0.000 0.475 1011 Q N -0.462 119.398 119.800 0.101 0.000 2.084 1011 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 1011 Q C 2.297 178.309 176.000 0.019 0.000 0.978 1011 Q CA 1.922 57.710 55.803 -0.025 0.000 0.844 1011 Q CB -0.442 28.349 28.738 0.088 0.000 0.898 1011 Q HN 0.344 nan 8.270 nan 0.000 0.426 1012 V N 0.882 120.888 119.914 0.154 0.000 2.427 1012 V HA -0.257 3.865 4.120 0.002 0.000 0.248 1012 V C 2.241 178.377 176.094 0.069 0.000 1.051 1012 V CA 1.700 64.102 62.300 0.169 0.000 1.048 1012 V CB -0.957 31.069 31.823 0.338 0.000 0.666 1012 V HN 0.380 nan 8.190 nan 0.000 0.456 1013 A N -0.267 122.623 122.820 0.117 0.000 1.877 1013 A HA -0.230 4.091 4.320 0.002 0.000 0.216 1013 A C 2.326 179.792 177.584 -0.195 0.000 1.186 1013 A CA 1.910 53.866 52.037 -0.135 0.000 0.620 1013 A CB -0.442 18.579 19.000 0.035 0.000 0.822 1013 A HN 0.500 nan 8.150 nan 0.000 0.443 1014 K N -0.928 119.352 120.400 -0.199 0.000 2.063 1014 K HA -0.125 4.196 4.320 0.002 0.000 0.208 1014 K C 2.094 178.520 176.600 -0.290 0.000 1.048 1014 K CA 1.150 57.313 56.287 -0.208 0.000 0.928 1014 K CB -0.427 31.923 32.500 -0.250 0.000 0.713 1014 K HN 0.492 nan 8.250 nan 0.000 0.442 1015 G N 0.767 109.385 108.800 -0.302 0.000 2.408 1015 G HA2 -0.208 3.754 3.960 0.002 0.000 0.217 1015 G HA3 -0.208 3.754 3.960 0.002 0.000 0.217 1015 G C 1.425 176.119 174.900 -0.344 0.000 1.150 1015 G CA 0.401 45.236 45.100 -0.442 0.000 0.776 1015 G HN 0.069 nan 8.290 nan 0.000 0.542 1016 M N 0.472 119.804 119.600 -0.447 0.000 2.200 1016 M HA 0.066 4.547 4.480 0.002 0.000 0.265 1016 M C 2.222 178.107 176.300 -0.691 0.000 1.066 1016 M CA 0.857 55.690 55.300 -0.778 0.000 1.127 1016 M CB -0.877 30.763 32.600 -1.600 0.000 1.379 1016 M HN 0.474 nan 8.290 nan 0.000 0.420 1017 E N -0.211 119.736 120.200 -0.421 0.000 2.077 1017 E HA -0.242 4.110 4.350 0.002 0.000 0.193 1017 E C 1.996 178.543 176.600 -0.089 0.000 0.989 1017 E CA 1.182 57.511 56.400 -0.119 0.000 0.800 1017 E CB -0.211 29.479 29.700 -0.017 0.000 0.746 1017 E HN 0.354 nan 8.360 nan 0.000 0.452 1018 F N 1.249 121.012 119.950 -0.311 0.000 2.095 1018 F HA -0.184 4.344 4.527 0.002 0.000 0.298 1018 F C 1.914 177.585 175.800 -0.215 0.000 1.104 1018 F CA 1.494 59.314 58.000 -0.300 0.000 1.232 1018 F CB -0.149 38.487 39.000 -0.606 0.000 0.987 1018 F HN 0.013 nan 8.300 nan 0.000 0.475 1019 L N -0.394 120.731 121.223 -0.164 0.000 2.044 1019 L HA -0.125 4.216 4.340 0.002 0.000 0.205 1019 L C 2.808 179.588 176.870 -0.149 0.000 1.075 1019 L CA 1.057 55.793 54.840 -0.173 0.000 0.747 1019 L CB -1.197 40.815 42.059 -0.078 0.000 0.903 1019 L HN 0.224 nan 8.230 nan 0.000 0.435 1020 A N -0.644 122.112 122.820 -0.108 0.000 1.940 1020 A HA -0.213 4.109 4.320 0.002 0.000 0.219 1020 A C 2.469 180.033 177.584 -0.032 0.000 1.176 1020 A CA 2.049 54.089 52.037 0.004 0.000 0.631 1020 A CB -0.636 18.454 19.000 0.151 0.000 0.814 1020 A HN 0.361 nan 8.150 nan 0.000 0.446 1021 S N -0.903 114.738 115.700 -0.097 0.000 2.419 1021 S HA -0.124 4.348 4.470 0.002 0.000 0.235 1021 S C 1.738 176.251 174.600 -0.145 0.000 1.019 1021 S CA 1.490 59.620 58.200 -0.117 0.000 0.982 1021 S CB -0.203 62.900 63.200 -0.162 0.000 0.789 1021 S HN 0.613 nan 8.310 nan 0.000 0.490 1022 R N 0.033 120.418 120.500 -0.192 0.000 2.468 1022 R HA 0.268 4.609 4.340 0.002 0.000 0.280 1022 R C 0.109 176.383 176.300 -0.044 0.000 0.963 1022 R CA 0.001 56.008 56.100 -0.156 0.000 1.083 1022 R CB 0.208 30.337 30.300 -0.285 0.000 1.200 1022 R HN 0.145 nan 8.270 nan 0.000 0.541 1023 K N -1.124 119.258 120.400 -0.030 0.000 3.339 1023 K HA -0.183 4.139 4.320 0.002 0.000 0.299 1023 K C -0.651 175.955 176.600 0.011 0.000 1.270 1023 K CA 0.406 56.696 56.287 0.005 0.000 0.875 1023 K CB -2.358 30.150 32.500 0.013 0.000 1.298 1023 K HN 0.215 nan 8.250 nan 0.000 0.485 1024 C N 0.733 120.031 119.300 -0.003 0.000 2.605 1024 C HA 0.491 4.952 4.460 0.002 0.000 0.404 1024 C C 0.801 175.821 174.990 0.050 0.000 1.284 1024 C CA -0.382 58.641 59.018 0.008 0.000 2.199 1024 C CB -0.216 27.515 27.740 -0.015 0.000 2.647 1024 C HN 0.280 nan 8.230 nan 0.000 0.604 1025 I N 3.325 123.932 120.570 0.062 0.000 2.476 1025 I HA 0.167 4.338 4.170 0.002 0.000 0.281 1025 I C 1.136 177.329 176.117 0.128 0.000 1.040 1025 I CA -0.316 61.061 61.300 0.129 0.000 1.094 1025 I CB 0.881 38.966 38.000 0.142 0.000 1.219 1025 I HN 0.795 nan 8.210 nan 0.000 0.450 1026 H N 8.026 127.151 119.070 0.091 0.000 2.353 1026 H HA -0.133 4.424 4.556 0.002 0.000 0.300 1026 H C 1.277 176.663 175.328 0.097 0.000 1.090 1026 H CA 2.531 58.623 56.048 0.074 0.000 1.327 1026 H CB 0.479 30.293 29.762 0.086 0.000 1.383 1026 H HN 0.717 nan 8.280 nan 0.000 0.508 1027 R N -0.208 120.522 120.500 0.385 0.000 4.010 1027 R HA -0.204 4.137 4.340 0.002 0.000 0.409 1027 R C -0.532 176.014 176.300 0.410 0.000 1.120 1027 R CA 1.674 58.016 56.100 0.402 0.000 1.244 1027 R CB -2.327 28.083 30.300 0.183 0.000 1.799 1027 R HN 0.397 nan 8.270 nan 0.000 0.559 1028 D N 0.090 120.798 120.400 0.512 0.000 2.996 1028 D HA 0.196 4.838 4.640 0.002 0.000 0.343 1028 D C -0.894 175.525 176.300 0.198 0.000 1.574 1028 D CA -0.586 53.620 54.000 0.344 0.000 0.773 1028 D CB 0.363 41.298 40.800 0.226 0.000 1.241 1028 D HN 0.175 nan 8.370 nan 0.000 0.469 1029 L N 1.723 122.999 121.223 0.088 0.000 2.500 1029 L HA 0.569 4.910 4.340 0.002 0.000 0.272 1029 L C -0.294 176.587 176.870 0.018 0.000 1.149 1029 L CA 0.465 55.209 54.840 -0.159 0.000 0.897 1029 L CB 0.135 42.207 42.059 0.023 0.000 1.178 1029 L HN 0.235 nan 8.230 nan 0.000 0.473 1030 A N 3.906 126.670 122.820 -0.094 0.000 2.601 1030 A HA 0.715 5.036 4.320 0.002 0.000 0.291 1030 A C 0.515 178.113 177.584 0.024 0.000 1.075 1030 A CA -0.143 51.827 52.037 -0.111 0.000 0.671 1030 A CB 0.457 18.925 19.000 -0.886 0.000 1.277 1030 A HN 0.907 nan 8.150 nan 0.000 0.417 1031 A N 0.637 123.553 122.820 0.160 0.000 1.940 1031 A HA -0.151 4.170 4.320 0.002 0.000 0.219 1031 A C 1.982 179.604 177.584 0.063 0.000 1.176 1031 A CA 2.095 54.207 52.037 0.124 0.000 0.631 1031 A CB -0.648 18.460 19.000 0.180 0.000 0.814 1031 A HN 1.164 nan 8.150 nan 0.000 0.446 1032 R N -0.659 119.853 120.500 0.019 0.000 2.200 1032 R HA -0.096 4.245 4.340 0.002 0.000 0.234 1032 R C 0.176 176.531 176.300 0.092 0.000 1.127 1032 R CA 1.731 57.829 56.100 -0.003 0.000 0.989 1032 R CB -0.437 29.812 30.300 -0.085 0.000 0.869 1032 R HN 0.349 nan 8.270 nan 0.000 0.459 1033 N N 0.591 119.348 118.700 0.094 0.000 2.273 1033 N HA 0.175 4.916 4.740 0.002 0.000 0.231 1033 N C -0.888 174.689 175.510 0.112 0.000 1.134 1033 N CA 0.037 53.197 53.050 0.184 0.000 0.856 1033 N CB 0.680 39.261 38.487 0.158 0.000 1.068 1033 N HN 0.149 nan 8.380 nan 0.000 0.510 1034 I N 1.531 122.153 120.570 0.086 0.000 2.406 1034 I HA 0.373 4.544 4.170 0.002 0.000 0.290 1034 I C 0.058 176.190 176.117 0.025 0.000 0.999 1034 I CA -0.587 60.733 61.300 0.035 0.000 1.124 1034 I CB 1.579 39.583 38.000 0.006 0.000 1.289 1034 I HN -0.227 nan 8.210 nan 0.000 0.441 1035 L N 6.004 127.226 121.223 -0.002 0.000 2.331 1035 L HA 0.545 4.886 4.340 0.002 0.000 0.275 1035 L C -0.554 176.256 176.870 -0.099 0.000 1.022 1035 L CA -0.876 53.948 54.840 -0.026 0.000 0.812 1035 L CB 2.212 44.260 42.059 -0.019 0.000 1.257 1035 L HN 0.368 nan 8.230 nan 0.000 0.435 1036 L N 1.536 122.682 121.223 -0.127 0.000 2.313 1036 L HA 0.591 4.932 4.340 0.002 0.000 0.283 1036 L C -0.251 176.617 176.870 -0.005 0.000 1.013 1036 L CA 0.471 55.214 54.840 -0.161 0.000 0.816 1036 L CB 1.706 43.528 42.059 -0.395 0.000 1.236 1036 L HN 0.597 nan 8.230 nan 0.000 0.419 1037 S N 1.879 117.595 115.700 0.026 0.000 2.753 1037 S HA 0.552 5.023 4.470 0.002 0.000 0.302 1037 S C -0.634 174.120 174.600 0.257 0.000 1.104 1037 S CA -0.739 57.515 58.200 0.089 0.000 0.968 1037 S CB 0.798 63.997 63.200 -0.003 0.000 1.278 1037 S HN 0.659 nan 8.310 nan 0.000 0.549 1038 E N 1.392 121.714 120.200 0.203 0.000 2.422 1038 E HA 0.139 4.491 4.350 0.002 0.000 0.260 1038 E C -0.365 176.318 176.600 0.137 0.000 1.108 1038 E CA 0.382 56.926 56.400 0.239 0.000 0.943 1038 E CB 0.071 29.852 29.700 0.135 0.000 0.961 1038 E HN 0.420 nan 8.360 nan 0.000 0.443 1039 K N 2.097 122.569 120.400 0.120 0.000 3.077 1039 K HA -0.332 3.989 4.320 0.002 0.000 0.264 1039 K C -0.844 175.797 176.600 0.068 0.000 1.008 1039 K CA 0.799 57.132 56.287 0.076 0.000 0.740 1039 K CB -1.967 30.568 32.500 0.059 0.000 1.273 1039 K HN 0.765 nan 8.250 nan 0.000 0.477 1040 N N -1.528 117.217 118.700 0.075 0.000 2.716 1040 N HA -0.191 4.550 4.740 0.002 0.000 0.250 1040 N C -0.690 174.917 175.510 0.161 0.000 1.033 1040 N CA 0.935 54.082 53.050 0.161 0.000 0.727 1040 N CB -0.529 38.083 38.487 0.208 0.000 0.950 1040 N HN 0.157 nan 8.380 nan 0.000 0.541 1041 V N 0.926 120.885 119.914 0.075 0.000 2.383 1041 V HA 0.453 4.574 4.120 0.002 0.000 0.275 1041 V C 0.644 176.740 176.094 0.002 0.000 1.036 1041 V CA -0.812 61.517 62.300 0.048 0.000 0.889 1041 V CB 1.409 33.245 31.823 0.022 0.000 0.985 1041 V HN 0.160 nan 8.190 nan 0.000 0.459 1042 V N 3.284 123.203 119.914 0.008 0.000 2.612 1042 V HA 0.782 4.903 4.120 0.002 0.000 0.301 1042 V C -0.471 175.605 176.094 -0.030 0.000 1.046 1042 V CA -0.980 61.291 62.300 -0.049 0.000 0.946 1042 V CB 1.622 33.406 31.823 -0.066 0.000 1.003 1042 V HN 0.777 nan 8.190 nan 0.000 0.459 1043 K N 3.635 124.010 120.400 -0.043 0.000 2.378 1043 K HA 0.684 5.005 4.320 0.002 0.000 0.252 1043 K C -0.959 175.628 176.600 -0.022 0.000 0.931 1043 K CA -0.455 55.811 56.287 -0.035 0.000 0.794 1043 K CB 2.270 34.741 32.500 -0.049 0.000 1.181 1043 K HN 0.743 nan 8.250 nan 0.000 0.425 1044 I N 3.440 124.002 120.570 -0.012 0.000 2.441 1044 I HA 0.205 4.376 4.170 0.002 0.000 0.287 1044 I C 0.304 176.435 176.117 0.023 0.000 1.049 1044 I CA -0.141 61.168 61.300 0.016 0.000 1.381 1044 I CB 0.213 38.226 38.000 0.022 0.000 1.409 1044 I HN 0.747 nan 8.210 nan 0.000 0.523 1045 C N 2.860 122.190 119.300 0.049 0.000 3.321 1045 C HA 0.770 5.231 4.460 0.002 0.000 0.363 1045 C C -1.223 173.798 174.990 0.051 0.000 1.705 1045 C CA -0.701 58.294 59.018 -0.038 0.000 1.298 1045 C CB 1.785 29.394 27.740 -0.219 0.000 2.086 1045 C HN 0.723 nan 8.230 nan 0.000 0.438 1046 D N -0.457 119.846 120.400 -0.162 0.000 2.763 1046 D HA 0.626 5.267 4.640 0.002 0.000 0.235 1046 D C -1.117 175.055 176.300 -0.213 0.000 1.334 1046 D CA -0.144 53.788 54.000 -0.113 0.000 0.950 1046 D CB 1.045 41.714 40.800 -0.218 0.000 1.433 1046 D HN 0.464 nan 8.370 nan 0.000 0.580 1068 P HA -0.134 nan 4.420 nan 0.000 0.218 1068 P C 1.670 179.204 177.300 0.391 0.000 1.146 1068 P CA 1.367 64.642 63.100 0.291 0.000 0.820 1068 P CB 0.168 31.961 31.700 0.155 0.000 0.778 1069 L N -0.634 120.732 121.223 0.238 0.000 2.129 1069 L HA -0.216 4.126 4.340 0.002 0.000 0.212 1069 L C 2.083 179.090 176.870 0.229 0.000 1.087 1069 L CA 1.558 56.503 54.840 0.176 0.000 0.757 1069 L CB -0.689 41.409 42.059 0.065 0.000 0.896 1069 L HN 0.056 nan 8.230 nan 0.000 0.434 1070 K N -1.082 119.442 120.400 0.207 0.000 2.515 1070 K HA -0.157 4.164 4.320 0.002 0.000 0.196 1070 K C 1.436 178.041 176.600 0.008 0.000 1.038 1070 K CA 0.838 57.117 56.287 -0.013 0.000 0.967 1070 K CB 0.022 32.331 32.500 -0.319 0.000 0.780 1070 K HN 0.509 nan 8.250 nan 0.000 0.483 1071 W N -0.070 121.394 121.300 0.274 0.000 2.868 1071 W HA 0.250 4.911 4.660 0.001 0.000 0.320 1071 W C 0.272 177.020 176.519 0.381 0.000 1.076 1071 W CA -0.509 57.048 57.345 0.354 0.000 1.576 1071 W CB 0.316 29.948 29.460 0.288 0.000 1.030 1071 W HN -0.043 nan 8.180 nan 0.000 0.558 1072 M N 0.962 120.806 119.600 0.406 0.000 2.217 1072 M HA 0.320 4.801 4.480 0.002 0.000 0.354 1072 M C 0.691 176.855 176.300 -0.226 0.000 1.225 1072 M CA -0.062 55.321 55.300 0.138 0.000 1.137 1072 M CB 1.071 33.701 32.600 0.050 0.000 1.576 1072 M HN -0.245 nan 8.290 nan 0.000 0.461 1073 A N 5.105 127.628 122.820 -0.495 0.000 2.445 1073 A HA 0.266 4.588 4.320 0.002 0.000 0.242 1073 A C -1.788 175.342 177.584 -0.756 0.000 1.075 1073 A CA -1.245 50.099 52.037 -1.155 0.000 0.777 1073 A CB -0.399 18.259 19.000 -0.571 0.000 1.013 1073 A HN 0.627 nan 8.150 nan 0.000 0.493 1074 P HA -0.268 nan 4.420 nan 0.000 0.217 1074 P C 1.434 178.679 177.300 -0.091 0.000 1.162 1074 P CA 1.956 64.856 63.100 -0.334 0.000 0.901 1074 P CB 0.040 31.518 31.700 -0.370 0.000 0.793 1075 E N -0.856 119.237 120.200 -0.177 0.000 2.153 1075 E HA -0.141 4.211 4.350 0.002 0.000 0.194 1075 E C 1.427 177.949 176.600 -0.129 0.000 0.988 1075 E CA 1.719 58.063 56.400 -0.093 0.000 0.811 1075 E CB -1.721 27.924 29.700 -0.090 0.000 0.746 1075 E HN 0.196 nan 8.360 nan 0.000 0.466 1076 T N 1.755 116.162 114.554 -0.245 0.000 2.867 1076 T HA 0.029 4.381 4.350 0.002 0.000 0.268 1076 T C 2.112 176.649 174.700 -0.271 0.000 1.057 1076 T CA 1.223 63.097 62.100 -0.377 0.000 1.136 1076 T CB -0.119 68.429 68.868 -0.533 0.000 0.874 1076 T HN 0.166 nan 8.240 nan 0.000 0.466 1077 I N -0.404 120.039 120.570 -0.213 0.000 2.277 1077 I HA -0.011 4.160 4.170 0.002 0.000 0.243 1077 I C 1.813 177.729 176.117 -0.334 0.000 1.094 1077 I CA 1.429 62.563 61.300 -0.277 0.000 1.393 1077 I CB -0.242 37.541 38.000 -0.363 0.000 1.078 1077 I HN 0.170 nan 8.210 nan 0.000 0.417 1078 F N 0.385 120.254 119.950 -0.134 0.000 2.446 1078 F HA -0.018 4.510 4.527 0.002 0.000 0.292 1078 F C 1.812 177.566 175.800 -0.077 0.000 1.096 1078 F CA 0.658 58.599 58.000 -0.098 0.000 1.438 1078 F CB 0.019 38.955 39.000 -0.107 0.000 1.107 1078 F HN 0.017 nan 8.300 nan 0.000 0.546 1079 D N -0.701 119.743 120.400 0.074 0.000 2.423 1079 D HA 0.078 4.719 4.640 0.002 0.000 0.208 1079 D C 0.647 176.948 176.300 0.002 0.000 1.068 1079 D CA 0.152 54.170 54.000 0.031 0.000 0.860 1079 D CB 0.151 40.961 40.800 0.016 0.000 0.992 1079 D HN -0.015 nan 8.370 nan 0.000 0.504 1080 R N 0.443 120.918 120.500 -0.043 0.000 3.532 1080 R HA -0.135 4.206 4.340 0.002 0.000 0.284 1080 R C -1.189 175.117 176.300 0.010 0.000 1.140 1080 R CA -0.044 56.043 56.100 -0.023 0.000 0.768 1080 R CB -1.723 28.607 30.300 0.050 0.000 1.252 1080 R HN -0.012 nan 8.270 nan 0.000 0.454 1081 V N 1.795 121.651 119.914 -0.097 0.000 2.427 1081 V HA 0.402 4.523 4.120 0.002 0.000 0.286 1081 V C -0.319 175.682 176.094 -0.156 0.000 1.034 1081 V CA -0.183 62.098 62.300 -0.030 0.000 0.893 1081 V CB 1.409 33.218 31.823 -0.024 0.000 0.982 1081 V HN 0.142 nan 8.190 nan 0.000 0.452 1082 Y N 2.840 123.166 120.300 0.042 0.000 2.326 1082 Y HA 0.634 5.185 4.550 0.002 0.000 0.331 1082 Y C 0.564 176.506 175.900 0.069 0.000 0.962 1082 Y CA -0.565 57.573 58.100 0.063 0.000 1.167 1082 Y CB 2.172 40.670 38.460 0.064 0.000 1.148 1082 Y HN 0.764 nan 8.280 nan 0.000 0.463 1083 T N -1.463 113.210 114.554 0.198 0.000 2.838 1083 T HA 0.460 4.812 4.350 0.002 0.000 0.292 1083 T C 0.834 175.646 174.700 0.187 0.000 1.113 1083 T CA -0.813 61.381 62.100 0.158 0.000 1.008 1083 T CB 1.064 69.994 68.868 0.102 0.000 1.259 1083 T HN 0.490 nan 8.240 nan 0.000 0.520 1084 I N 0.643 121.313 120.570 0.166 0.000 2.248 1084 I HA -0.249 3.922 4.170 0.002 0.000 0.248 1084 I C 2.569 178.792 176.117 0.176 0.000 1.107 1084 I CA 1.599 63.025 61.300 0.209 0.000 1.373 1084 I CB -0.273 37.830 38.000 0.172 0.000 1.055 1084 I HN 0.655 nan 8.210 nan 0.000 0.418 1085 Q N 0.034 119.899 119.800 0.108 0.000 2.230 1085 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 1085 Q C 2.332 178.425 176.000 0.155 0.000 0.963 1085 Q CA 1.599 57.446 55.803 0.072 0.000 0.866 1085 Q CB -0.276 28.494 28.738 0.053 0.000 0.931 1085 Q HN 0.591 nan 8.270 nan 0.000 0.452 1086 S N 0.027 115.832 115.700 0.176 0.000 2.428 1086 S HA -0.100 4.371 4.470 0.002 0.000 0.230 1086 S C 1.258 176.063 174.600 0.342 0.000 1.014 1086 S CA 0.901 59.230 58.200 0.214 0.000 0.957 1086 S CB -0.096 63.156 63.200 0.086 0.000 0.784 1086 S HN 0.165 nan 8.310 nan 0.000 0.499 1087 D N 1.646 122.258 120.400 0.354 0.000 2.178 1087 D HA -0.005 4.636 4.640 0.002 0.000 0.201 1087 D C 1.978 178.590 176.300 0.520 0.000 0.980 1087 D CA 0.679 54.963 54.000 0.474 0.000 0.842 1087 D CB -0.316 40.806 40.800 0.537 0.000 0.948 1087 D HN 0.315 nan 8.370 nan 0.000 0.472 1088 V N 0.721 120.778 119.914 0.238 0.000 2.427 1088 V HA -0.177 3.944 4.120 0.002 0.000 0.248 1088 V C 2.155 178.453 176.094 0.339 0.000 1.051 1088 V CA 1.075 63.383 62.300 0.013 0.000 1.048 1088 V CB -0.395 31.239 31.823 -0.315 0.000 0.666 1088 V HN 0.399 nan 8.190 nan 0.000 0.456 1089 W N 1.236 122.688 121.300 0.253 0.000 2.333 1089 W HA -0.232 4.429 4.660 0.002 0.000 0.316 1089 W C 2.517 179.330 176.519 0.489 0.000 1.215 1089 W CA 2.266 59.841 57.345 0.383 0.000 1.278 1089 W CB -0.611 29.026 29.460 0.294 0.000 1.154 1089 W HN 0.330 nan 8.180 nan 0.000 0.486 1090 S N 0.785 116.941 115.700 0.760 0.000 2.383 1090 S HA -0.252 4.219 4.470 0.002 0.000 0.229 1090 S C 1.560 176.524 174.600 0.608 0.000 1.030 1090 S CA 1.681 60.304 58.200 0.705 0.000 1.002 1090 S CB -1.129 62.448 63.200 0.628 0.000 0.829 1090 S HN 0.334 nan 8.310 nan 0.000 0.467 1091 F N 2.621 122.823 119.950 0.420 0.000 2.161 1091 F HA -0.076 4.453 4.527 0.002 0.000 0.300 1091 F C 2.271 178.234 175.800 0.272 0.000 1.089 1091 F CA 1.255 59.469 58.000 0.357 0.000 1.282 1091 F CB -0.950 38.298 39.000 0.413 0.000 1.010 1091 F HN 0.223 nan 8.300 nan 0.000 0.485 1092 G N -0.276 108.663 108.800 0.232 0.000 2.418 1092 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 1092 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 1092 G C 1.701 176.744 174.900 0.237 0.000 1.158 1092 G CA 1.211 46.253 45.100 -0.096 0.000 0.771 1092 G HN 0.346 nan 8.290 nan 0.000 0.545 1093 V N 0.692 120.920 119.914 0.524 0.000 2.453 1093 V HA -0.081 4.040 4.120 0.002 0.000 0.247 1093 V C 2.615 178.951 176.094 0.403 0.000 1.048 1093 V CA 1.387 63.946 62.300 0.430 0.000 1.049 1093 V CB -0.352 31.567 31.823 0.161 0.000 0.672 1093 V HN 0.352 nan 8.190 nan 0.000 0.457 1094 L N -0.059 121.383 121.223 0.364 0.000 2.046 1094 L HA -0.122 4.219 4.340 0.002 0.000 0.208 1094 L C 2.194 179.156 176.870 0.154 0.000 1.077 1094 L CA 1.824 56.831 54.840 0.279 0.000 0.747 1094 L CB -0.669 41.491 42.059 0.169 0.000 0.896 1094 L HN 0.192 nan 8.230 nan 0.000 0.432 1095 L N -1.930 119.282 121.223 -0.018 0.000 2.042 1095 L HA -0.279 4.062 4.340 0.002 0.000 0.210 1095 L C 2.450 179.492 176.870 0.286 0.000 1.076 1095 L CA 1.987 56.853 54.840 0.043 0.000 0.749 1095 L CB -0.791 41.179 42.059 -0.148 0.000 0.893 1095 L HN 0.506 nan 8.230 nan 0.000 0.432 1096 W N 1.219 122.599 121.300 0.132 0.000 2.363 1096 W HA -0.205 4.456 4.660 0.001 0.000 0.296 1096 W C 2.452 179.072 176.519 0.169 0.000 1.212 1096 W CA 1.707 59.163 57.345 0.185 0.000 1.260 1096 W CB 0.044 29.644 29.460 0.233 0.000 1.131 1096 W HN 0.112 nan 8.180 nan 0.000 0.530 1097 E N -0.006 120.461 120.200 0.446 0.000 2.077 1097 E HA -0.247 4.105 4.350 0.002 0.000 0.193 1097 E C 2.096 178.737 176.600 0.068 0.000 0.989 1097 E CA 1.784 58.355 56.400 0.286 0.000 0.800 1097 E CB -0.481 29.441 29.700 0.370 0.000 0.746 1097 E HN 0.350 nan 8.360 nan 0.000 0.452 1098 I N 0.093 120.715 120.570 0.085 0.000 2.179 1098 I HA -0.249 3.922 4.170 0.002 0.000 0.242 1098 I C 1.394 177.353 176.117 -0.264 0.000 1.088 1098 I CA 1.222 62.483 61.300 -0.064 0.000 1.357 1098 I CB -0.062 37.916 38.000 -0.037 0.000 1.051 1098 I HN 0.033 nan 8.210 nan 0.000 0.409 1099 F N 0.094 119.979 119.950 -0.109 0.000 2.663 1099 F HA 0.050 4.579 4.527 0.002 0.000 0.299 1099 F C 1.821 177.480 175.800 -0.236 0.000 1.143 1099 F CA 0.026 57.942 58.000 -0.140 0.000 1.387 1099 F CB -0.154 38.794 39.000 -0.087 0.000 1.019 1099 F HN 0.053 nan 8.300 nan 0.000 0.523 1100 S N -1.307 114.249 115.700 -0.241 0.000 2.666 1100 S HA 0.219 4.690 4.470 0.002 0.000 0.239 1100 S C 0.523 175.016 174.600 -0.177 0.000 1.031 1100 S CA -0.218 57.804 58.200 -0.297 0.000 1.015 1100 S CB -0.237 62.446 63.200 -0.860 0.000 0.981 1100 S HN 0.246 nan 8.310 nan 0.000 0.547 1101 L N 1.439 122.475 121.223 -0.311 0.000 3.632 1101 L HA -0.203 4.138 4.340 0.002 0.000 0.510 1101 L C 1.060 177.823 176.870 -0.177 0.000 1.299 1101 L CA 0.343 54.963 54.840 -0.367 0.000 0.829 1101 L CB -1.991 39.658 42.059 -0.684 0.000 1.559 1101 L HN 0.806 nan 8.230 nan 0.000 0.857 1102 G N -0.977 107.773 108.800 -0.083 0.000 2.147 1102 G HA2 -0.078 3.883 3.960 0.002 0.000 0.244 1102 G HA3 -0.078 3.883 3.960 0.002 0.000 0.244 1102 G C 0.466 175.407 174.900 0.069 0.000 1.005 1102 G CA 0.347 45.456 45.100 0.014 0.000 0.713 1102 G HN 1.377 nan 8.290 nan 0.000 0.515 1103 A N -0.224 122.637 122.820 0.069 0.000 2.366 1103 A HA 0.750 5.071 4.320 0.002 0.000 0.249 1103 A C 0.993 178.777 177.584 0.333 0.000 1.084 1103 A CA 0.904 53.039 52.037 0.163 0.000 0.794 1103 A CB 0.750 19.816 19.000 0.110 0.000 1.034 1103 A HN 1.652 nan 8.150 nan 0.000 0.491 1104 S N 1.788 117.660 115.700 0.286 0.000 2.474 1104 S HA 0.440 4.911 4.470 0.002 0.000 0.276 1104 S C -2.416 172.289 174.600 0.175 0.000 1.227 1104 S CA -1.386 56.960 58.200 0.243 0.000 1.050 1104 S CB -0.155 63.141 63.200 0.160 0.000 0.939 1104 S HN 0.462 nan 8.310 nan 0.000 0.490 1105 P HA 0.080 nan 4.420 nan 0.000 0.266 1105 P C -0.945 176.091 177.300 -0.440 0.000 1.193 1105 P CA 0.351 63.072 63.100 -0.632 0.000 0.770 1105 P CB -0.129 31.123 31.700 -0.747 0.000 0.836 1106 Y N -0.479 119.445 120.300 -0.627 0.000 2.994 1106 Y HA -0.154 4.397 4.550 0.002 0.000 0.168 1106 Y C -1.897 173.894 175.900 -0.181 0.000 1.648 1106 Y CA -0.533 57.362 58.100 -0.340 0.000 0.924 1106 Y CB -2.508 35.798 38.460 -0.257 0.000 1.415 1106 Y HN 0.382 nan 8.280 nan 0.000 0.391 1107 P HA 0.354 nan 4.420 nan 0.000 0.276 1107 P C 1.153 178.481 177.300 0.047 0.000 1.243 1107 P CA 1.441 64.572 63.100 0.052 0.000 0.768 1107 P CB 1.331 33.103 31.700 0.120 0.000 0.856 1108 G N 1.885 110.705 108.800 0.033 0.000 2.299 1108 G HA2 -0.249 3.713 3.960 0.002 0.000 0.237 1108 G HA3 -0.249 3.713 3.960 0.002 0.000 0.237 1108 G C 0.129 175.037 174.900 0.014 0.000 1.027 1108 G CA -0.049 45.066 45.100 0.025 0.000 0.619 1108 G HN 0.539 nan 8.290 nan 0.000 0.513 1109 V N 3.475 123.400 119.914 0.018 0.000 2.585 1109 V HA 0.277 4.399 4.120 0.002 0.000 0.296 1109 V C 0.842 176.900 176.094 -0.059 0.000 1.035 1109 V CA -0.221 62.086 62.300 0.012 0.000 1.084 1109 V CB 1.283 33.150 31.823 0.073 0.000 0.953 1109 V HN 0.301 nan 8.190 nan 0.000 0.483 1110 K N 5.039 125.415 120.400 -0.040 0.000 2.412 1110 K HA 0.233 4.554 4.320 0.002 0.000 0.281 1110 K C -0.269 176.244 176.600 -0.145 0.000 1.027 1110 K CA -0.270 55.975 56.287 -0.070 0.000 0.989 1110 K CB 0.730 33.215 32.500 -0.024 0.000 0.935 1110 K HN 0.399 nan 8.250 nan 0.000 0.475 1111 I N 4.980 125.411 120.570 -0.232 0.000 2.243 1111 I HA 0.023 4.194 4.170 0.002 0.000 0.289 1111 I C 0.433 176.461 176.117 -0.149 0.000 1.140 1111 I CA -0.408 60.661 61.300 -0.385 0.000 1.289 1111 I CB -1.018 36.677 38.000 -0.508 0.000 1.498 1111 I HN 0.586 nan 8.210 nan 0.000 0.561 1112 D N 2.755 123.141 120.400 -0.024 0.000 2.726 1112 D HA 0.242 4.883 4.640 0.002 0.000 0.241 1112 D C 0.621 176.965 176.300 0.073 0.000 1.150 1112 D CA -0.505 53.505 54.000 0.016 0.000 1.089 1112 D CB 0.632 41.439 40.800 0.012 0.000 1.260 1112 D HN 0.146 nan 8.370 nan 0.000 0.637 1113 E N -1.044 119.182 120.200 0.043 0.000 2.358 1113 E HA -0.073 4.278 4.350 0.002 0.000 0.195 1113 E C 1.151 177.789 176.600 0.062 0.000 1.010 1113 E CA 0.499 56.923 56.400 0.041 0.000 0.856 1113 E CB 0.173 29.885 29.700 0.020 0.000 0.795 1113 E HN 0.426 nan 8.360 nan 0.000 0.504 1114 E N 0.519 120.758 120.200 0.064 0.000 2.107 1114 E HA -0.160 4.191 4.350 0.002 0.000 0.191 1114 E C 1.512 178.148 176.600 0.060 0.000 0.982 1114 E CA 0.617 57.048 56.400 0.053 0.000 0.809 1114 E CB -0.192 29.535 29.700 0.045 0.000 0.756 1114 E HN 0.252 nan 8.360 nan 0.000 0.459 1115 F N 0.323 120.237 119.950 -0.060 0.000 2.069 1115 F HA -0.270 4.258 4.527 0.003 0.000 0.298 1115 F C 2.090 177.836 175.800 -0.090 0.000 1.113 1115 F CA 1.797 59.732 58.000 -0.109 0.000 1.214 1115 F CB -0.748 38.153 39.000 -0.165 0.000 0.978 1115 F HN 0.125 nan 8.300 nan 0.000 0.474 1116 C N 1.038 120.262 119.300 -0.126 0.000 2.413 1116 C HA -0.148 4.313 4.460 0.002 0.000 0.276 1116 C C 2.893 177.915 174.990 0.054 0.000 1.248 1116 C CA 1.251 60.200 59.018 -0.115 0.000 1.742 1116 C CB -1.359 26.368 27.740 -0.022 0.000 2.017 1116 C HN 0.504 nan 8.230 nan 0.000 0.481 1117 R N 0.566 121.102 120.500 0.060 0.000 2.083 1117 R HA -0.119 4.222 4.340 0.002 0.000 0.237 1117 R C 2.487 178.725 176.300 -0.103 0.000 1.137 1117 R CA 1.479 57.582 56.100 0.005 0.000 0.951 1117 R CB -0.295 30.008 30.300 0.006 0.000 0.851 1117 R HN 0.521 nan 8.270 nan 0.000 0.434 1118 R N 0.095 120.514 120.500 -0.134 0.000 2.120 1118 R HA -0.134 4.207 4.340 0.002 0.000 0.234 1118 R C 2.312 178.497 176.300 -0.190 0.000 1.123 1118 R CA 0.956 56.969 56.100 -0.145 0.000 0.975 1118 R CB -0.262 29.966 30.300 -0.119 0.000 0.866 1118 R HN 0.161 nan 8.270 nan 0.000 0.446 1119 L N 1.363 122.397 121.223 -0.315 0.000 2.046 1119 L HA -0.174 4.167 4.340 0.002 0.000 0.208 1119 L C 2.249 179.024 176.870 -0.159 0.000 1.077 1119 L CA 1.783 56.456 54.840 -0.278 0.000 0.747 1119 L CB -0.283 41.483 42.059 -0.488 0.000 0.896 1119 L HN -0.032 nan 8.230 nan 0.000 0.432 1120 K N -0.625 119.658 120.400 -0.196 0.000 2.147 1120 K HA -0.167 4.154 4.320 0.002 0.000 0.205 1120 K C 1.710 178.197 176.600 -0.188 0.000 1.049 1120 K CA 1.526 57.651 56.287 -0.269 0.000 0.936 1120 K CB 0.009 32.177 32.500 -0.553 0.000 0.722 1120 K HN 0.452 nan 8.250 nan 0.000 0.446 1121 E N -1.422 118.690 120.200 -0.148 0.000 2.478 1121 E HA 0.019 4.370 4.350 0.002 0.000 0.194 1121 E C 0.679 177.241 176.600 -0.064 0.000 1.045 1121 E CA 0.544 56.882 56.400 -0.104 0.000 0.868 1121 E CB 0.617 30.262 29.700 -0.092 0.000 0.885 1121 E HN 0.588 nan 8.360 nan 0.000 0.505 1122 G N 1.411 110.184 108.800 -0.046 0.000 2.192 1122 G HA2 -0.194 3.767 3.960 0.002 0.000 0.193 1122 G HA3 -0.194 3.767 3.960 0.002 0.000 0.193 1122 G C 0.395 175.298 174.900 0.005 0.000 0.999 1122 G CA -0.064 45.031 45.100 -0.008 0.000 0.659 1122 G HN 0.167 nan 8.290 nan 0.000 0.503 1123 T N 2.844 117.388 114.554 -0.017 0.000 2.888 1123 T HA 0.523 4.875 4.350 0.002 0.000 0.301 1123 T C 0.451 175.154 174.700 0.006 0.000 1.001 1123 T CA 0.272 62.370 62.100 -0.005 0.000 1.147 1123 T CB 0.833 69.685 68.868 -0.027 0.000 0.931 1123 T HN 0.316 nan 8.240 nan 0.000 0.541 1124 R N 2.382 122.902 120.500 0.033 0.000 2.854 1124 R HA 0.443 4.784 4.340 0.002 0.000 0.271 1124 R C 0.040 176.343 176.300 0.004 0.000 0.994 1124 R CA -0.998 55.099 56.100 -0.006 0.000 0.945 1124 R CB 1.296 31.671 30.300 0.126 0.000 1.194 1124 R HN 0.607 nan 8.270 nan 0.000 0.476 1125 M N 1.772 121.248 119.600 -0.208 0.000 2.252 1125 M HA 0.109 4.590 4.480 0.002 0.000 0.333 1125 M C 0.783 177.209 176.300 0.210 0.000 1.111 1125 M CA 0.811 55.989 55.300 -0.204 0.000 1.140 1125 M CB 0.362 32.498 32.600 -0.774 0.000 1.538 1125 M HN 0.136 nan 8.290 nan 0.000 0.448 1126 R N 0.974 121.580 120.500 0.176 0.000 2.560 1126 R HA 0.475 4.816 4.340 0.002 0.000 0.270 1126 R C -0.126 176.257 176.300 0.138 0.000 1.074 1126 R CA -0.606 55.585 56.100 0.151 0.000 1.140 1126 R CB 0.615 30.952 30.300 0.062 0.000 1.073 1126 R HN 0.801 nan 8.270 nan 0.000 0.527 1127 A N 3.588 126.142 122.820 -0.443 0.000 2.546 1127 A HA 0.146 4.467 4.320 0.002 0.000 0.243 1127 A C -1.868 175.610 177.584 -0.177 0.000 1.063 1127 A CA -0.822 50.839 52.037 -0.627 0.000 0.757 1127 A CB -0.457 17.964 19.000 -0.964 0.000 0.991 1127 A HN 0.435 nan 8.150 nan 0.000 0.503 1128 P HA 0.217 nan 4.420 nan 0.000 0.276 1128 P C -0.315 176.816 177.300 -0.282 0.000 1.252 1128 P CA -0.414 62.453 63.100 -0.388 0.000 0.802 1128 P CB 0.679 31.841 31.700 -0.898 0.000 1.035 1129 D N -0.149 120.060 120.400 -0.320 0.000 2.265 1129 D HA -0.145 4.496 4.640 0.002 0.000 0.208 1129 D C 0.753 176.716 176.300 -0.561 0.000 0.977 1129 D CA 1.791 55.520 54.000 -0.451 0.000 0.871 1129 D CB -0.438 39.991 40.800 -0.619 0.000 0.925 1129 D HN 0.499 nan 8.370 nan 0.000 0.485 1130 Y N -0.466 119.711 120.300 -0.205 0.000 2.607 1130 Y HA 0.214 4.765 4.550 0.002 0.000 0.266 1130 Y C 1.047 176.999 175.900 0.086 0.000 1.178 1130 Y CA -0.335 57.664 58.100 -0.169 0.000 1.226 1130 Y CB 0.414 38.613 38.460 -0.435 0.000 1.144 1130 Y HN -0.268 nan 8.280 nan 0.000 0.528 1131 T N 0.982 115.603 114.554 0.113 0.000 2.882 1131 T HA 0.318 4.669 4.350 0.002 0.000 0.287 1131 T C 0.439 175.152 174.700 0.022 0.000 1.014 1131 T CA -0.329 61.802 62.100 0.053 0.000 1.049 1131 T CB 0.611 69.430 68.868 -0.081 0.000 1.001 1131 T HN 0.329 nan 8.240 nan 0.000 0.525 1132 T N 2.231 116.743 114.554 -0.069 0.000 2.895 1132 T HA 0.480 4.831 4.350 0.002 0.000 0.283 1132 T C -1.960 172.715 174.700 -0.042 0.000 1.014 1132 T CA -1.867 60.217 62.100 -0.027 0.000 1.037 1132 T CB 1.304 70.164 68.868 -0.013 0.000 1.006 1132 T HN 0.277 nan 8.240 nan 0.000 0.468 1133 P HA -0.126 nan 4.420 nan 0.000 0.216 1133 P C 1.203 178.521 177.300 0.031 0.000 1.157 1133 P CA 1.193 64.315 63.100 0.036 0.000 0.880 1133 P CB 0.098 31.817 31.700 0.032 0.000 0.791 1134 E N -1.591 118.607 120.200 -0.003 0.000 2.077 1134 E HA -0.180 4.171 4.350 0.002 0.000 0.193 1134 E C 1.946 178.519 176.600 -0.046 0.000 0.989 1134 E CA 1.153 57.554 56.400 0.003 0.000 0.800 1134 E CB -0.799 28.898 29.700 -0.004 0.000 0.746 1134 E HN 0.106 nan 8.360 nan 0.000 0.452 1135 M N -0.694 118.815 119.600 -0.152 0.000 2.117 1135 M HA -0.152 4.329 4.480 0.002 0.000 0.262 1135 M C 1.925 178.096 176.300 -0.215 0.000 1.065 1135 M CA 1.476 56.596 55.300 -0.299 0.000 1.114 1135 M CB -0.447 31.741 32.600 -0.688 0.000 1.361 1135 M HN 0.232 nan 8.290 nan 0.000 0.408 1136 Y N -0.036 120.120 120.300 -0.240 0.000 2.242 1136 Y HA -0.216 4.335 4.550 0.002 0.000 0.291 1136 Y C 2.374 178.165 175.900 -0.181 0.000 1.137 1136 Y CA 2.086 60.074 58.100 -0.187 0.000 1.181 1136 Y CB -0.567 37.833 38.460 -0.100 0.000 0.989 1136 Y HN 0.380 nan 8.280 nan 0.000 0.527 1137 Q N -0.198 119.467 119.800 -0.225 0.000 2.124 1137 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 1137 Q C 2.107 177.942 176.000 -0.275 0.000 0.977 1137 Q CA 2.464 58.112 55.803 -0.258 0.000 0.850 1137 Q CB -0.671 28.012 28.738 -0.092 0.000 0.901 1137 Q HN 0.426 nan 8.270 nan 0.000 0.429 1138 T N 0.339 114.778 114.554 -0.191 0.000 2.788 1138 T HA -0.133 4.219 4.350 0.002 0.000 0.268 1138 T C 1.675 176.160 174.700 -0.358 0.000 1.044 1138 T CA 1.617 63.626 62.100 -0.152 0.000 1.139 1138 T CB -0.177 68.698 68.868 0.012 0.000 0.867 1138 T HN 0.317 nan 8.240 nan 0.000 0.454 1139 M N 0.398 119.655 119.600 -0.571 0.000 2.117 1139 M HA 0.008 4.490 4.480 0.002 0.000 0.262 1139 M C 2.139 177.599 176.300 -1.399 0.000 1.065 1139 M CA 1.509 56.143 55.300 -1.110 0.000 1.114 1139 M CB -0.535 31.386 32.600 -1.131 0.000 1.361 1139 M HN 0.190 nan 8.290 nan 0.000 0.408 1140 L N -0.313 120.367 121.223 -0.906 0.000 2.093 1140 L HA -0.213 4.129 4.340 0.002 0.000 0.208 1140 L C 1.947 178.636 176.870 -0.303 0.000 1.085 1140 L CA 0.827 55.349 54.840 -0.530 0.000 0.755 1140 L CB -0.840 40.957 42.059 -0.437 0.000 0.904 1140 L HN 0.278 nan 8.230 nan 0.000 0.435 1141 D N -0.198 120.035 120.400 -0.279 0.000 2.097 1141 D HA -0.168 4.473 4.640 0.002 0.000 0.195 1141 D C 2.241 178.489 176.300 -0.087 0.000 0.989 1141 D CA 1.339 55.267 54.000 -0.120 0.000 0.827 1141 D CB -0.332 40.396 40.800 -0.120 0.000 0.966 1141 D HN 0.355 nan 8.370 nan 0.000 0.456 1142 C N 0.216 119.374 119.300 -0.237 0.000 2.419 1142 C HA -0.114 4.347 4.460 0.002 0.000 0.283 1142 C C 1.499 176.467 174.990 -0.037 0.000 1.373 1142 C CA -0.148 58.775 59.018 -0.157 0.000 1.781 1142 C CB -0.965 26.628 27.740 -0.244 0.000 1.886 1142 C HN 0.422 nan 8.230 nan 0.000 0.520 1143 W N 0.466 121.599 121.300 -0.278 0.000 3.269 1143 W HA 0.290 4.951 4.660 0.002 0.000 0.413 1143 W C 0.950 177.475 176.519 0.009 0.000 1.057 1143 W CA -0.857 56.143 57.345 -0.575 0.000 1.953 1143 W CB -1.664 27.284 29.460 -0.854 0.000 1.053 1143 W HN 0.425 nan 8.180 nan 0.000 0.753 1144 H N -0.064 119.158 119.070 0.253 0.000 2.815 1144 H HA 0.093 4.650 4.556 0.002 0.000 0.350 1144 H C 1.481 177.001 175.328 0.320 0.000 1.080 1144 H CA 1.546 57.726 56.048 0.220 0.000 1.433 1144 H CB 1.292 31.122 29.762 0.113 0.000 1.432 1144 H HN 0.234 nan 8.280 nan 0.000 0.592 1145 G N 4.290 113.255 108.800 0.277 0.000 2.418 1145 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 1145 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 1145 G C 0.512 175.565 174.900 0.254 0.000 1.158 1145 G CA 0.188 45.429 45.100 0.235 0.000 0.771 1145 G HN 0.529 nan 8.290 nan 0.000 0.545 1146 E N 0.682 121.129 120.200 0.412 0.000 2.152 1146 E HA 0.192 4.543 4.350 0.002 0.000 0.285 1146 E C -1.492 175.180 176.600 0.121 0.000 1.043 1146 E CA -2.073 54.440 56.400 0.188 0.000 0.839 1146 E CB 1.774 31.538 29.700 0.106 0.000 1.069 1146 E HN 0.044 nan 8.360 nan 0.000 0.399 1147 P HA -0.175 nan 4.420 nan 0.000 0.216 1147 P C 1.253 178.563 177.300 0.018 0.000 1.150 1147 P CA 1.329 64.474 63.100 0.075 0.000 0.843 1147 P CB 0.267 31.996 31.700 0.048 0.000 0.787 1148 S N -1.812 113.876 115.700 -0.019 0.000 2.481 1148 S HA -0.079 4.392 4.470 0.002 0.000 0.231 1148 S C 1.752 176.285 174.600 -0.111 0.000 0.996 1148 S CA 0.601 58.772 58.200 -0.049 0.000 0.942 1148 S CB -0.784 62.393 63.200 -0.039 0.000 0.768 1148 S HN 0.063 nan 8.310 nan 0.000 0.520 1149 Q N 0.994 120.671 119.800 -0.205 0.000 2.398 1149 Q HA 0.261 4.602 4.340 0.002 0.000 0.204 1149 Q C 0.440 176.266 176.000 -0.289 0.000 0.932 1149 Q CA 0.302 55.865 55.803 -0.399 0.000 0.916 1149 Q CB -0.141 27.977 28.738 -1.032 0.000 1.024 1149 Q HN 0.622 nan 8.270 nan 0.000 0.504 1150 R N 2.167 122.592 120.500 -0.125 0.000 2.679 1150 R HA 0.095 4.436 4.340 0.002 0.000 0.268 1150 R C -2.018 174.232 176.300 -0.082 0.000 1.044 1150 R CA -1.113 54.968 56.100 -0.032 0.000 1.105 1150 R CB -0.267 30.063 30.300 0.051 0.000 0.989 1150 R HN 0.037 nan 8.270 nan 0.000 0.447 1151 P HA -0.031 nan 4.420 nan 0.000 0.270 1151 P C -0.300 176.901 177.300 -0.166 0.000 1.223 1151 P CA -0.199 62.835 63.100 -0.110 0.000 0.785 1151 P CB 0.544 32.187 31.700 -0.095 0.000 0.923 1152 T N -1.690 112.783 114.554 -0.134 0.000 2.816 1152 T HA 0.224 4.575 4.350 0.002 0.000 0.282 1152 T C 1.082 175.673 174.700 -0.183 0.000 0.993 1152 T CA -0.271 61.734 62.100 -0.157 0.000 0.994 1152 T CB 0.020 68.860 68.868 -0.046 0.000 1.025 1152 T HN 0.087 nan 8.240 nan 0.000 0.529 1153 F N 0.587 120.501 119.950 -0.060 0.000 2.216 1153 F HA -0.004 4.524 4.527 0.002 0.000 0.300 1153 F C 3.040 178.801 175.800 -0.064 0.000 1.085 1153 F CA 1.194 59.124 58.000 -0.116 0.000 1.326 1153 F CB -1.009 37.910 39.000 -0.135 0.000 1.027 1153 F HN 0.560 nan 8.300 nan 0.000 0.497 1154 S N -0.354 115.429 115.700 0.138 0.000 2.370 1154 S HA -0.210 4.261 4.470 0.002 0.000 0.226 1154 S C 1.931 176.584 174.600 0.089 0.000 1.033 1154 S CA 1.514 59.773 58.200 0.098 0.000 1.011 1154 S CB -0.322 62.920 63.200 0.071 0.000 0.852 1154 S HN 0.465 nan 8.310 nan 0.000 0.457 1155 E N 0.770 121.003 120.200 0.055 0.000 2.072 1155 E HA -0.043 4.308 4.350 0.002 0.000 0.191 1155 E C 2.042 178.703 176.600 0.101 0.000 0.985 1155 E CA 0.791 57.221 56.400 0.050 0.000 0.801 1155 E CB -0.234 29.464 29.700 -0.004 0.000 0.750 1155 E HN 0.396 nan 8.360 nan 0.000 0.452 1156 L N 0.464 121.741 121.223 0.091 0.000 2.046 1156 L HA -0.193 4.149 4.340 0.002 0.000 0.208 1156 L C 2.455 179.468 176.870 0.238 0.000 1.077 1156 L CA 0.714 55.649 54.840 0.160 0.000 0.747 1156 L CB -0.480 41.615 42.059 0.061 0.000 0.896 1156 L HN 0.051 nan 8.230 nan 0.000 0.432 1157 V N -0.053 119.989 119.914 0.213 0.000 2.255 1157 V HA -0.323 3.798 4.120 0.002 0.000 0.247 1157 V C 2.582 178.886 176.094 0.351 0.000 1.051 1157 V CA 2.160 64.641 62.300 0.301 0.000 1.018 1157 V CB -0.455 31.479 31.823 0.185 0.000 0.641 1157 V HN 0.453 nan 8.190 nan 0.000 0.445 1158 E N -0.095 120.243 120.200 0.230 0.000 2.038 1158 E HA -0.284 4.067 4.350 0.002 0.000 0.195 1158 E C 2.161 178.866 176.600 0.174 0.000 1.000 1158 E CA 2.125 58.633 56.400 0.180 0.000 0.803 1158 E CB -0.438 29.340 29.700 0.130 0.000 0.750 1158 E HN 0.762 nan 8.360 nan 0.000 0.448 1159 H N -0.317 118.801 119.070 0.080 0.000 2.326 1159 H HA 0.022 4.580 4.556 0.002 0.000 0.301 1159 H C 1.933 177.284 175.328 0.039 0.000 1.081 1159 H CA 1.967 58.042 56.048 0.046 0.000 1.334 1159 H CB -0.301 29.486 29.762 0.042 0.000 1.385 1159 H HN 0.207 nan 8.280 nan 0.000 0.504 1160 L N -0.794 120.444 121.223 0.024 0.000 2.217 1160 L HA 0.008 4.349 4.340 0.002 0.000 0.211 1160 L C 2.779 179.506 176.870 -0.238 0.000 1.107 1160 L CA 0.841 55.653 54.840 -0.046 0.000 0.783 1160 L CB -0.622 41.579 42.059 0.236 0.000 0.919 1160 L HN 0.426 nan 8.230 nan 0.000 0.442 1161 G N 0.331 108.949 108.800 -0.304 0.000 2.446 1161 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 1161 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 1161 G C 1.320 176.012 174.900 -0.346 0.000 1.168 1161 G CA 1.121 45.833 45.100 -0.648 0.000 0.771 1161 G HN 0.451 nan 8.290 nan 0.000 0.551 1162 N N 0.020 118.611 118.700 -0.182 0.000 2.166 1162 N HA 0.003 4.745 4.740 0.002 0.000 0.186 1162 N C 2.181 177.597 175.510 -0.157 0.000 1.019 1162 N CA 0.568 53.542 53.050 -0.126 0.000 0.856 1162 N CB -0.147 38.314 38.487 -0.042 0.000 0.993 1162 N HN 0.246 nan 8.380 nan 0.000 0.426 1163 L N 0.213 121.303 121.223 -0.222 0.000 2.093 1163 L HA -0.091 4.250 4.340 0.002 0.000 0.208 1163 L C 2.180 178.966 176.870 -0.141 0.000 1.085 1163 L CA 0.456 55.180 54.840 -0.194 0.000 0.755 1163 L CB -0.280 41.625 42.059 -0.256 0.000 0.904 1163 L HN 0.231 nan 8.230 nan 0.000 0.435 1164 L N -0.484 120.623 121.223 -0.192 0.000 2.093 1164 L HA -0.184 4.157 4.340 0.002 0.000 0.208 1164 L C 2.662 179.441 176.870 -0.151 0.000 1.085 1164 L CA 1.673 56.405 54.840 -0.180 0.000 0.755 1164 L CB -0.498 41.374 42.059 -0.310 0.000 0.904 1164 L HN 0.215 nan 8.230 nan 0.000 0.435 1165 Q N -0.380 119.323 119.800 -0.162 0.000 2.083 1165 Q HA -0.048 4.293 4.340 0.002 0.000 0.198 1165 Q C 2.356 178.305 176.000 -0.085 0.000 0.969 1165 Q CA 1.559 57.292 55.803 -0.117 0.000 0.838 1165 Q CB -0.725 27.948 28.738 -0.107 0.000 0.900 1165 Q HN 0.626 nan 8.270 nan 0.000 0.436 1166 A N 1.563 124.336 122.820 -0.079 0.000 1.883 1166 A HA -0.272 4.050 4.320 0.002 0.000 0.217 1166 A C 2.003 179.555 177.584 -0.052 0.000 1.186 1166 A CA 2.013 54.016 52.037 -0.057 0.000 0.624 1166 A CB -0.894 18.074 19.000 -0.052 0.000 0.822 1166 A HN 0.482 nan 8.150 nan 0.000 0.444 1167 N N -0.127 118.545 118.700 -0.048 0.000 2.166 1167 N HA -0.068 4.673 4.740 0.002 0.000 0.186 1167 N C 1.711 177.195 175.510 -0.043 0.000 1.019 1167 N CA 1.859 54.895 53.050 -0.024 0.000 0.856 1167 N CB -0.314 38.178 38.487 0.007 0.000 0.993 1167 N HN 0.376 nan 8.380 nan 0.000 0.426 1168 A N 0.209 122.993 122.820 -0.061 0.000 1.873 1168 A HA -0.193 4.128 4.320 0.002 0.000 0.215 1168 A C 2.170 179.699 177.584 -0.091 0.000 1.186 1168 A CA 1.489 53.482 52.037 -0.073 0.000 0.616 1168 A CB -0.931 18.019 19.000 -0.084 0.000 0.823 1168 A HN 0.527 nan 8.150 nan 0.000 0.442 1169 Q N -0.641 119.111 119.800 -0.079 0.000 2.030 1169 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 1169 Q C 2.319 178.295 176.000 -0.040 0.000 0.986 1169 Q CA 2.082 57.848 55.803 -0.061 0.000 0.843 1169 Q CB -0.217 28.515 28.738 -0.011 0.000 0.904 1169 Q HN 0.790 nan 8.270 nan 0.000 0.420 1170 Q N 0.141 119.886 119.800 -0.092 0.000 2.062 1170 Q HA -0.232 4.109 4.340 0.002 0.000 0.209 1170 Q C 1.777 177.387 176.000 -0.649 0.000 0.996 1170 Q CA 1.899 57.520 55.803 -0.303 0.000 0.859 1170 Q CB -0.110 28.484 28.738 -0.239 0.000 0.920 1170 Q HN 0.446 nan 8.270 nan 0.000 0.415 1171 D N -0.264 119.936 120.400 -0.333 0.000 2.144 1171 D HA -0.120 4.521 4.640 0.002 0.000 0.199 1171 D C 1.829 178.085 176.300 -0.072 0.000 0.984 1171 D CA 0.935 54.848 54.000 -0.145 0.000 0.834 1171 D CB -0.145 40.670 40.800 0.025 0.000 0.955 1171 D HN 0.181 nan 8.370 nan 0.000 0.465 1172 R N -0.411 120.004 120.500 -0.142 0.000 2.091 1172 R HA -0.125 4.216 4.340 0.002 0.000 0.238 1172 R C 2.186 178.371 176.300 -0.191 0.000 1.136 1172 R CA 1.190 57.184 56.100 -0.176 0.000 0.959 1172 R CB -0.332 29.800 30.300 -0.280 0.000 0.856 1172 R HN 0.407 nan 8.270 nan 0.000 0.437 1173 H N -1.013 117.946 119.070 -0.186 0.000 2.357 1173 H HA -0.079 4.478 4.556 0.002 0.000 0.301 1173 H C 2.104 177.405 175.328 -0.046 0.000 1.082 1173 H CA 1.593 57.517 56.048 -0.207 0.000 1.342 1173 H CB -0.048 29.633 29.762 -0.135 0.000 1.389 1173 H HN 0.253 nan 8.280 nan 0.000 0.511 1174 H N -0.587 118.572 119.070 0.149 0.000 2.319 1174 H HA -0.167 4.390 4.556 0.002 0.000 0.299 1174 H C 2.311 177.817 175.328 0.295 0.000 1.092 1174 H CA 1.694 57.855 56.048 0.188 0.000 1.302 1174 H CB -0.607 29.049 29.762 -0.178 0.000 1.373 1174 H HN 0.513 nan 8.280 nan 0.000 0.497 1175 H N 0.024 119.237 119.070 0.238 0.000 2.326 1175 H HA -0.139 4.418 4.556 0.002 0.000 0.301 1175 H C 2.313 177.706 175.328 0.109 0.000 1.081 1175 H CA 1.856 58.011 56.048 0.178 0.000 1.334 1175 H CB -0.007 29.818 29.762 0.104 0.000 1.385 1175 H HN 0.430 nan 8.280 nan 0.000 0.504 1176 H N -0.413 118.682 119.070 0.043 0.000 2.428 1176 H HA -0.056 4.501 4.556 0.002 0.000 0.296 1176 H C 1.757 176.985 175.328 -0.167 0.000 1.062 1176 H CA 1.863 57.850 56.048 -0.101 0.000 1.350 1176 H CB -0.206 29.409 29.762 -0.246 0.000 1.403 1176 H HN 0.475 nan 8.280 nan 0.000 0.533 1177 H N -1.698 117.236 119.070 -0.226 0.000 2.548 1177 H HA 0.148 4.705 4.556 0.002 0.000 0.268 1177 H C 0.082 174.998 175.328 -0.687 0.000 0.975 1177 H CA 0.478 56.211 56.048 -0.526 0.000 1.195 1177 H CB 0.366 29.788 29.762 -0.567 0.000 1.397 1177 H HN 0.480 nan 8.280 nan 0.000 0.572 1178 H N 0.000 119.098 119.070 0.047 0.000 2.539 1178 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1178 H CA 0.000 56.057 56.048 0.016 0.000 1.023 1178 H CB 0.000 29.802 29.762 0.067 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496