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 1ux6_1_A DATA FIRST_RESID 813 DATA SEQUENCE ALADNcPLEH NPDQLDSDSD RIGDTcDNNQ DIDEDGHQNN LDNcPYVPNA DATA SEQUENCE NQADHDKDGK GDAcDHDDDN DGIPDDKDNc RLVPNPDQKD SDGDGRGDAc DATA SEQUENCE KDDFDHDSVP DIDDIcPENV DISETDFRRF QMIPLDPKGT SQNDPNWVVX DATA SEQUENCE XXXXELVQTV NSDPGLAVGY DEFNAVDFSG TFFINTERDD DYAGFVFGYQ DATA SEQUENCE SSSRFYVVMW KQVTQSYWDT NPTRAQGYSG LSVKVVKSTT GPGEHLRNAL DATA SEQUENCE WHTGNTPGQV RTLWHDPRHI GWKDFTAYRW RLSHRPKTGF IRVVMYEGKK DATA SEQUENCE IMADSGPIYD KTYAGGRLGL FVFSQEMVFF SDLKYEcRDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 813 A HA 0.000 nan 4.320 nan 0.000 0.244 813 A C 0.000 177.595 177.584 0.018 0.000 1.274 813 A CA 0.000 52.041 52.037 0.006 0.000 0.836 813 A CB 0.000 19.003 19.000 0.005 0.000 0.831 814 L N 0.737 121.972 121.223 0.019 0.000 2.005 814 L HA 0.050 4.398 4.340 0.014 0.000 0.207 814 L C 2.102 179.002 176.870 0.049 0.000 1.072 814 L CA 1.389 56.245 54.840 0.027 0.000 0.744 814 L CB -0.416 41.654 42.059 0.017 0.000 0.895 814 L HN 0.512 nan 8.230 nan 0.000 0.433 815 A N -0.614 122.235 122.820 0.048 0.000 3.029 815 A HA 0.004 4.332 4.320 0.014 0.000 0.251 815 A C 0.664 178.311 177.584 0.105 0.000 1.749 815 A CA 0.536 52.624 52.037 0.084 0.000 1.386 815 A CB -0.586 18.444 19.000 0.051 0.000 1.043 815 A HN 0.546 nan 8.150 nan 0.000 0.638 816 D N -1.068 119.413 120.400 0.136 0.000 1.948 816 D HA -0.104 4.544 4.640 0.014 0.000 0.376 816 D C 0.856 177.227 176.300 0.117 0.000 1.209 816 D CA 0.193 54.228 54.000 0.057 0.000 1.207 816 D CB -0.523 40.267 40.800 -0.017 0.000 1.980 816 D HN 0.367 nan 8.370 nan 0.000 0.471 817 N N 0.506 119.259 118.700 0.089 0.000 2.414 817 N HA 0.045 4.793 4.740 0.014 0.000 0.177 817 N C 1.730 177.283 175.510 0.072 0.000 1.062 817 N CA 0.474 53.568 53.050 0.074 0.000 0.890 817 N CB -0.032 38.477 38.487 0.038 0.000 1.070 817 N HN 0.240 nan 8.380 nan 0.000 0.454 818 c N 1.237 119.876 118.600 0.064 0.000 2.432 818 c HA 0.033 4.611 4.570 0.014 0.000 0.277 818 c C -1.548 172.550 174.090 0.014 0.000 1.249 818 c CA 0.197 56.546 56.329 0.034 0.000 1.725 818 c CB -1.448 41.077 42.510 0.025 0.000 2.028 818 c HN 0.375 nan 8.230 nan 0.000 0.477 819 P HA 0.040 nan 4.420 nan 0.000 0.266 819 P C 0.796 178.049 177.300 -0.079 0.000 1.215 819 P CA 0.630 63.664 63.100 -0.110 0.000 0.763 819 P CB 0.153 31.642 31.700 -0.353 0.000 0.806 820 L N 2.833 124.021 121.223 -0.058 0.000 2.187 820 L HA -0.171 4.177 4.340 0.014 0.000 0.213 820 L C 1.700 178.561 176.870 -0.015 0.000 1.100 820 L CA 1.976 56.804 54.840 -0.020 0.000 0.765 820 L CB -0.964 41.087 42.059 -0.014 0.000 0.904 820 L HN 0.433 nan 8.230 nan 0.000 0.437 821 E N -1.258 118.901 120.200 -0.068 0.000 2.274 821 E HA -0.140 4.219 4.350 0.014 0.000 0.194 821 E C 1.988 178.615 176.600 0.045 0.000 0.996 821 E CA 0.641 57.025 56.400 -0.026 0.000 0.840 821 E CB 0.056 29.735 29.700 -0.036 0.000 0.772 821 E HN 0.443 nan 8.360 nan 0.000 0.491 822 H N -1.286 117.798 119.070 0.024 0.000 2.486 822 H HA 0.230 4.794 4.556 0.014 0.000 0.287 822 H C 0.229 175.561 175.328 0.008 0.000 1.010 822 H CA 0.698 56.753 56.048 0.012 0.000 1.324 822 H CB 0.359 30.126 29.762 0.008 0.000 1.446 822 H HN -0.017 nan 8.280 nan 0.000 0.537 823 N N -0.103 118.671 118.700 0.123 0.000 2.701 823 N HA 0.130 4.878 4.740 0.014 0.000 0.258 823 N C -2.587 172.947 175.510 0.041 0.000 1.262 823 N CA -1.369 51.722 53.050 0.069 0.000 0.780 823 N CB 1.329 39.853 38.487 0.062 0.000 1.380 823 N HN -0.207 nan 8.380 nan 0.000 0.548 824 P HA 0.060 nan 4.420 nan 0.000 0.230 824 P C -0.605 176.705 177.300 0.017 0.000 1.158 824 P CA 0.731 63.843 63.100 0.020 0.000 0.769 824 P CB 0.190 31.901 31.700 0.018 0.000 0.807 825 D N 1.172 121.583 120.400 0.019 0.000 2.934 825 D HA 0.050 4.699 4.640 0.014 0.000 0.237 825 D C 0.709 177.017 176.300 0.014 0.000 1.158 825 D CA 0.460 54.470 54.000 0.016 0.000 0.971 825 D CB -0.278 40.532 40.800 0.015 0.000 1.123 825 D HN 0.428 nan 8.370 nan 0.000 0.467 826 Q N -1.207 118.601 119.800 0.013 0.000 2.687 826 Q HA 0.407 4.755 4.340 0.014 0.000 0.295 826 Q C -1.176 174.829 176.000 0.009 0.000 0.920 826 Q CA -0.927 54.883 55.803 0.011 0.000 0.766 826 Q CB 1.014 29.759 28.738 0.012 0.000 1.467 826 Q HN -0.012 nan 8.270 nan 0.000 0.415 827 L N 0.921 122.149 121.223 0.007 0.000 2.436 827 L HA 0.417 4.765 4.340 0.014 0.000 0.265 827 L C -0.381 176.492 176.870 0.004 0.000 1.168 827 L CA 0.031 54.875 54.840 0.006 0.000 0.815 827 L CB 0.480 42.543 42.059 0.006 0.000 1.109 827 L HN 0.803 nan 8.230 nan 0.000 0.462 828 D N -0.300 120.102 120.400 0.004 0.000 2.823 828 D HA 0.127 4.775 4.640 0.014 0.000 0.255 828 D C 0.605 176.909 176.300 0.005 0.000 1.257 828 D CA -0.222 53.779 54.000 0.001 0.000 0.803 828 D CB 0.729 41.529 40.800 0.001 0.000 1.384 828 D HN 0.345 nan 8.370 nan 0.000 0.541 829 S N 0.708 116.410 115.700 0.003 0.000 2.387 829 S HA -0.187 4.291 4.470 0.014 0.000 0.230 829 S C 1.259 175.865 174.600 0.010 0.000 1.035 829 S CA 1.689 59.893 58.200 0.007 0.000 1.014 829 S CB -0.045 63.157 63.200 0.002 0.000 0.836 829 S HN 0.699 nan 8.310 nan 0.000 0.466 830 D N 0.145 120.545 120.400 0.001 0.000 2.368 830 D HA 0.156 4.804 4.640 0.014 0.000 0.218 830 D C -0.138 176.174 176.300 0.020 0.000 1.112 830 D CA 0.077 54.078 54.000 0.001 0.000 0.834 830 D CB -0.534 40.248 40.800 -0.030 0.000 0.953 830 D HN 0.056 nan 8.370 nan 0.000 0.505 831 S N 1.149 116.870 115.700 0.035 0.000 3.550 831 S HA -0.186 4.292 4.470 0.014 0.000 0.372 831 S C 0.251 174.907 174.600 0.094 0.000 0.966 831 S CA 0.954 59.196 58.200 0.071 0.000 1.229 831 S CB -1.446 61.826 63.200 0.120 0.000 0.917 831 S HN 0.736 nan 8.310 nan 0.000 0.496 832 D N -0.220 120.185 120.400 0.009 0.000 2.479 832 D HA 0.139 4.787 4.640 0.014 0.000 0.218 832 D C 0.749 177.016 176.300 -0.055 0.000 1.177 832 D CA -0.359 53.615 54.000 -0.043 0.000 0.830 832 D CB -0.027 40.699 40.800 -0.124 0.000 1.014 832 D HN 0.518 nan 8.370 nan 0.000 0.503 833 R N -0.786 119.697 120.500 -0.028 0.000 3.892 833 R HA -0.111 4.237 4.340 0.014 0.000 0.441 833 R C -0.560 175.711 176.300 -0.048 0.000 1.052 833 R CA 0.657 56.732 56.100 -0.041 0.000 1.190 833 R CB -1.654 28.608 30.300 -0.063 0.000 1.808 833 R HN 0.265 nan 8.270 nan 0.000 0.538 834 I N 1.181 121.725 120.570 -0.044 0.000 2.362 834 I HA 0.270 4.448 4.170 0.014 0.000 0.289 834 I C 1.447 177.551 176.117 -0.022 0.000 0.994 834 I CA -0.449 60.829 61.300 -0.035 0.000 1.158 834 I CB 1.148 39.124 38.000 -0.040 0.000 1.315 834 I HN 0.139 nan 8.210 nan 0.000 0.451 835 G N 4.234 113.027 108.800 -0.012 0.000 2.474 835 G HA2 -0.004 3.964 3.960 0.014 0.000 0.233 835 G HA3 -0.004 3.964 3.960 0.014 0.000 0.233 835 G C 0.622 175.518 174.900 -0.007 0.000 1.278 835 G CA -0.152 44.945 45.100 -0.005 0.000 0.861 835 G HN 0.661 nan 8.290 nan 0.000 0.567 836 D N 0.306 120.703 120.400 -0.005 0.000 2.133 836 D HA -0.183 4.466 4.640 0.014 0.000 0.195 836 D C 2.850 179.147 176.300 -0.005 0.000 0.997 836 D CA 2.154 56.151 54.000 -0.006 0.000 0.840 836 D CB -0.250 40.549 40.800 -0.003 0.000 0.947 836 D HN 0.566 nan 8.370 nan 0.000 0.452 837 T N -2.620 111.933 114.554 -0.002 0.000 2.977 837 T HA -0.123 4.235 4.350 0.014 0.000 0.271 837 T C 1.927 176.626 174.700 -0.002 0.000 1.105 837 T CA 1.007 63.106 62.100 -0.001 0.000 1.116 837 T CB -0.524 68.345 68.868 0.003 0.000 0.878 837 T HN 0.207 nan 8.240 nan 0.000 0.509 838 c N 0.296 118.894 118.600 -0.003 0.000 3.188 838 c HA 0.330 4.908 4.570 0.014 0.000 0.315 838 c C 0.807 174.891 174.090 -0.011 0.000 1.285 838 c CA -1.150 55.176 56.329 -0.004 0.000 1.729 838 c CB -0.472 42.038 42.510 -0.000 0.000 2.257 838 c HN 0.492 nan 8.230 nan 0.000 0.645 839 D N 2.938 123.329 120.400 -0.015 0.000 2.401 839 D HA 0.032 4.680 4.640 0.014 0.000 0.254 839 D C 0.405 176.691 176.300 -0.023 0.000 1.192 839 D CA 0.680 54.666 54.000 -0.023 0.000 0.885 839 D CB 0.494 41.278 40.800 -0.027 0.000 1.147 839 D HN 0.636 nan 8.370 nan 0.000 0.478 840 N N 1.878 120.562 118.700 -0.027 0.000 2.143 840 N HA -0.021 4.728 4.740 0.014 0.000 0.222 840 N C 0.126 175.616 175.510 -0.032 0.000 1.264 840 N CA -0.398 52.637 53.050 -0.026 0.000 0.897 840 N CB 0.115 38.589 38.487 -0.021 0.000 1.092 840 N HN 0.192 nan 8.380 nan 0.000 0.516 841 N N -0.012 118.663 118.700 -0.041 0.000 2.732 841 N HA -0.167 4.581 4.740 0.014 0.000 0.250 841 N C -1.021 174.462 175.510 -0.045 0.000 1.097 841 N CA 0.920 53.940 53.050 -0.050 0.000 0.812 841 N CB -0.976 37.482 38.487 -0.048 0.000 1.148 841 N HN 0.532 nan 8.380 nan 0.000 0.572 842 Q N 1.018 120.794 119.800 -0.040 0.000 2.344 842 Q HA 0.267 4.615 4.340 0.014 0.000 0.253 842 Q C -0.242 175.728 176.000 -0.051 0.000 1.050 842 Q CA 0.355 56.134 55.803 -0.040 0.000 0.912 842 Q CB 0.799 29.515 28.738 -0.036 0.000 1.258 842 Q HN 0.154 nan 8.270 nan 0.000 0.443 843 D N 3.234 123.606 120.400 -0.047 0.000 2.405 843 D HA 0.151 4.799 4.640 0.014 0.000 0.264 843 D C 0.449 176.724 176.300 -0.041 0.000 1.240 843 D CA -0.313 53.658 54.000 -0.049 0.000 0.893 843 D CB 0.119 40.894 40.800 -0.041 0.000 1.198 843 D HN 0.510 nan 8.370 nan 0.000 0.514 844 I N 1.319 121.847 120.570 -0.070 0.000 2.335 844 I HA -0.217 3.961 4.170 0.014 0.000 0.251 844 I C 0.991 177.099 176.117 -0.015 0.000 1.129 844 I CA 1.421 62.693 61.300 -0.046 0.000 1.402 844 I CB 0.429 38.387 38.000 -0.071 0.000 1.069 844 I HN 0.283 nan 8.210 nan 0.000 0.424 845 D N -0.279 120.105 120.400 -0.026 0.000 2.340 845 D HA -0.085 4.563 4.640 0.014 0.000 0.217 845 D C 0.418 176.745 176.300 0.045 0.000 1.081 845 D CA 0.084 54.097 54.000 0.020 0.000 0.842 845 D CB -0.267 40.546 40.800 0.021 0.000 0.934 845 D HN 0.249 nan 8.370 nan 0.000 0.511 846 E N 0.744 120.967 120.200 0.038 0.000 2.403 846 E HA -0.217 4.142 4.350 0.014 0.000 0.241 846 E C -0.207 176.456 176.600 0.105 0.000 1.201 846 E CA 1.219 57.665 56.400 0.075 0.000 0.721 846 E CB -1.868 27.886 29.700 0.091 0.000 1.245 846 E HN 0.744 nan 8.360 nan 0.000 0.392 847 D N -0.929 119.516 120.400 0.074 0.000 2.368 847 D HA 0.259 4.908 4.640 0.014 0.000 0.218 847 D C 1.322 177.635 176.300 0.022 0.000 1.112 847 D CA 0.375 54.433 54.000 0.098 0.000 0.834 847 D CB 0.181 41.058 40.800 0.128 0.000 0.953 847 D HN 0.327 nan 8.370 nan 0.000 0.505 848 G N 0.101 108.850 108.800 -0.084 0.000 2.157 848 G HA2 -0.229 3.740 3.960 0.014 0.000 0.248 848 G HA3 -0.229 3.740 3.960 0.014 0.000 0.248 848 G C -0.246 174.366 174.900 -0.479 0.000 0.979 848 G CA -0.091 44.836 45.100 -0.288 0.000 0.650 848 G HN 0.553 nan 8.290 nan 0.000 0.529 849 H N 1.075 120.102 119.070 -0.071 0.000 2.800 849 H HA 0.312 4.877 4.556 0.014 0.000 0.322 849 H C 0.767 176.050 175.328 -0.075 0.000 0.979 849 H CA -0.122 55.881 56.048 -0.075 0.000 1.277 849 H CB 1.006 30.725 29.762 -0.072 0.000 1.484 849 H HN 0.734 nan 8.280 nan 0.000 0.512 850 Q N 2.661 122.462 119.800 0.002 0.000 2.386 850 Q HA -0.008 4.340 4.340 0.014 0.000 0.282 850 Q C 0.421 176.404 176.000 -0.029 0.000 1.050 850 Q CA -0.320 55.468 55.803 -0.026 0.000 0.918 850 Q CB 1.076 29.794 28.738 -0.035 0.000 1.266 850 Q HN 0.430 nan 8.270 nan 0.000 0.423 851 N N 2.587 121.248 118.700 -0.066 0.000 2.089 851 N HA -0.260 4.488 4.740 0.014 0.000 0.198 851 N C 1.110 176.578 175.510 -0.071 0.000 1.017 851 N CA 2.170 55.157 53.050 -0.106 0.000 0.880 851 N CB -0.691 37.720 38.487 -0.126 0.000 1.042 851 N HN 0.868 nan 8.380 nan 0.000 0.446 852 N N 0.469 119.145 118.700 -0.040 0.000 2.461 852 N HA -0.051 4.697 4.740 0.014 0.000 0.188 852 N C 0.463 175.965 175.510 -0.014 0.000 1.134 852 N CA 0.340 53.376 53.050 -0.023 0.000 0.878 852 N CB -0.262 38.217 38.487 -0.013 0.000 0.972 852 N HN 0.319 nan 8.380 nan 0.000 0.456 853 L N -0.444 120.773 121.223 -0.011 0.000 3.291 853 L HA 0.326 4.675 4.340 0.014 0.000 0.307 853 L C -0.726 176.138 176.870 -0.009 0.000 1.303 853 L CA -0.300 54.539 54.840 -0.000 0.000 0.949 853 L CB 0.326 42.398 42.059 0.020 0.000 1.375 853 L HN -0.047 nan 8.230 nan 0.000 0.596 854 D N 0.570 120.949 120.400 -0.035 0.000 2.593 854 D HA 0.129 4.777 4.640 0.014 0.000 0.251 854 D C 0.620 176.874 176.300 -0.076 0.000 1.140 854 D CA -0.330 53.630 54.000 -0.067 0.000 0.855 854 D CB 1.438 42.212 40.800 -0.043 0.000 1.267 854 D HN 0.153 nan 8.370 nan 0.000 0.532 855 N N 1.681 120.319 118.700 -0.104 0.000 2.571 855 N HA -0.024 4.724 4.740 0.014 0.000 0.189 855 N C -0.151 175.333 175.510 -0.044 0.000 1.154 855 N CA 0.048 53.056 53.050 -0.069 0.000 0.907 855 N CB -0.131 38.307 38.487 -0.081 0.000 0.977 855 N HN 0.127 nan 8.380 nan 0.000 0.449 856 c N 0.133 118.708 118.600 -0.042 0.000 3.432 856 c HA 0.317 4.895 4.570 0.014 0.000 0.242 856 c C -1.698 172.381 174.090 -0.018 0.000 1.152 856 c CA -1.020 55.306 56.329 -0.006 0.000 1.242 856 c CB 0.945 43.451 42.510 -0.007 0.000 1.802 856 c HN 0.134 nan 8.230 nan 0.000 0.577 857 P HA -0.167 nan 4.420 nan 0.000 0.218 857 P C 0.584 177.625 177.300 -0.431 0.000 1.152 857 P CA 1.916 64.860 63.100 -0.260 0.000 0.857 857 P CB 0.049 31.555 31.700 -0.323 0.000 0.787 858 Y N -3.135 117.173 120.300 0.012 0.000 2.442 858 Y HA 0.192 4.751 4.550 0.014 0.000 0.250 858 Y C 0.748 176.660 175.900 0.020 0.000 1.113 858 Y CA -0.212 57.898 58.100 0.017 0.000 1.273 858 Y CB 0.255 38.724 38.460 0.015 0.000 1.138 858 Y HN -0.333 nan 8.280 nan 0.000 0.522 859 V N 3.124 123.114 119.914 0.126 0.000 2.370 859 V HA 0.301 4.429 4.120 0.014 0.000 0.283 859 V C -2.406 173.721 176.094 0.055 0.000 1.023 859 V CA -2.622 59.729 62.300 0.084 0.000 0.857 859 V CB 1.288 33.148 31.823 0.062 0.000 0.985 859 V HN -0.107 nan 8.190 nan 0.000 0.443 860 P HA 0.103 nan 4.420 nan 0.000 0.262 860 P C -0.398 176.937 177.300 0.059 0.000 1.199 860 P CA 0.331 63.471 63.100 0.067 0.000 0.763 860 P CB 0.140 31.888 31.700 0.080 0.000 0.790 861 N N 2.485 121.221 118.700 0.059 0.000 2.946 861 N HA 0.133 4.881 4.740 0.014 0.000 0.213 861 N C 0.399 175.940 175.510 0.052 0.000 1.440 861 N CA -0.526 52.548 53.050 0.041 0.000 0.745 861 N CB -0.057 38.433 38.487 0.004 0.000 1.471 861 N HN 0.168 nan 8.380 nan 0.000 0.569 862 A N 1.982 124.868 122.820 0.110 0.000 1.948 862 A HA -0.265 4.063 4.320 0.014 0.000 0.220 862 A C 1.742 179.403 177.584 0.128 0.000 1.177 862 A CA 1.774 53.917 52.037 0.177 0.000 0.636 862 A CB -0.751 18.343 19.000 0.157 0.000 0.815 862 A HN 0.852 nan 8.150 nan 0.000 0.449 863 N N -1.953 116.755 118.700 0.013 0.000 2.461 863 N HA -0.070 4.678 4.740 0.014 0.000 0.188 863 N C -0.249 175.175 175.510 -0.144 0.000 1.134 863 N CA 0.587 53.588 53.050 -0.081 0.000 0.878 863 N CB -0.084 38.342 38.487 -0.103 0.000 0.972 863 N HN 0.311 nan 8.380 nan 0.000 0.456 864 Q N -0.703 118.994 119.800 -0.172 0.000 2.461 864 Q HA -0.196 4.153 4.340 0.014 0.000 0.273 864 Q C -0.285 175.615 176.000 -0.167 0.000 1.163 864 Q CA 0.906 56.567 55.803 -0.236 0.000 0.929 864 Q CB -2.182 26.307 28.738 -0.414 0.000 1.334 864 Q HN 0.680 nan 8.270 nan 0.000 0.499 865 A N 1.368 124.120 122.820 -0.113 0.000 2.546 865 A HA 0.206 4.534 4.320 0.014 0.000 0.243 865 A C 0.427 177.947 177.584 -0.107 0.000 1.063 865 A CA 0.698 52.661 52.037 -0.123 0.000 0.757 865 A CB 0.256 19.262 19.000 0.010 0.000 0.991 865 A HN 0.224 nan 8.150 nan 0.000 0.503 866 D N 1.304 121.589 120.400 -0.192 0.000 2.472 866 D HA 0.261 4.910 4.640 0.014 0.000 0.248 866 D C 0.309 176.524 176.300 -0.141 0.000 1.271 866 D CA -0.336 53.602 54.000 -0.104 0.000 0.888 866 D CB -0.228 40.517 40.800 -0.091 0.000 1.337 866 D HN 0.575 nan 8.370 nan 0.000 0.526 867 H N 0.389 119.444 119.070 -0.026 0.000 2.518 867 H HA -0.016 4.548 4.556 0.014 0.000 0.289 867 H C 0.900 176.212 175.328 -0.027 0.000 1.051 867 H CA 1.768 57.801 56.048 -0.026 0.000 1.280 867 H CB 0.469 30.210 29.762 -0.036 0.000 1.380 867 H HN 0.326 nan 8.280 nan 0.000 0.566 868 D N -0.506 119.928 120.400 0.058 0.000 2.431 868 D HA 0.018 4.667 4.640 0.014 0.000 0.213 868 D C 0.028 176.330 176.300 0.003 0.000 1.130 868 D CA -0.269 53.748 54.000 0.027 0.000 0.834 868 D CB -0.119 40.693 40.800 0.020 0.000 0.985 868 D HN 0.049 nan 8.370 nan 0.000 0.504 869 K N 0.694 121.085 120.400 -0.014 0.000 3.078 869 K HA -0.198 4.130 4.320 0.014 0.000 0.261 869 K C -0.332 176.259 176.600 -0.016 0.000 0.947 869 K CA 1.003 57.276 56.287 -0.025 0.000 0.702 869 K CB -1.193 31.292 32.500 -0.024 0.000 1.318 869 K HN 0.469 nan 8.250 nan 0.000 0.473 870 D N -1.099 119.295 120.400 -0.011 0.000 2.340 870 D HA 0.134 4.782 4.640 0.014 0.000 0.217 870 D C 1.210 177.505 176.300 -0.009 0.000 1.081 870 D CA 0.549 54.545 54.000 -0.007 0.000 0.842 870 D CB 0.411 41.211 40.800 -0.000 0.000 0.934 870 D HN 0.396 nan 8.370 nan 0.000 0.511 871 G N 0.140 108.930 108.800 -0.017 0.000 2.234 871 G HA2 -0.270 3.698 3.960 0.014 0.000 0.235 871 G HA3 -0.270 3.698 3.960 0.014 0.000 0.235 871 G C 0.151 175.039 174.900 -0.020 0.000 0.997 871 G CA -0.075 45.014 45.100 -0.018 0.000 0.623 871 G HN 0.414 nan 8.290 nan 0.000 0.514 872 K N 1.364 121.753 120.400 -0.018 0.000 2.316 872 K HA 0.529 4.857 4.320 0.014 0.000 0.267 872 K C 0.893 177.474 176.600 -0.031 0.000 1.025 872 K CA -0.118 56.156 56.287 -0.021 0.000 0.896 872 K CB 1.530 34.020 32.500 -0.017 0.000 1.124 872 K HN 0.328 nan 8.250 nan 0.000 0.451 873 G N 2.127 110.903 108.800 -0.040 0.000 2.559 873 G HA2 -0.117 3.851 3.960 0.014 0.000 0.235 873 G HA3 -0.117 3.851 3.960 0.014 0.000 0.235 873 G C 0.365 175.249 174.900 -0.026 0.000 1.266 873 G CA -0.343 44.731 45.100 -0.043 0.000 0.847 873 G HN 0.616 nan 8.290 nan 0.000 0.583 874 D N 1.397 121.799 120.400 0.004 0.000 2.172 874 D HA -0.186 4.462 4.640 0.014 0.000 0.196 874 D C 2.630 178.924 176.300 -0.010 0.000 0.999 874 D CA 1.778 55.794 54.000 0.027 0.000 0.856 874 D CB -0.252 40.607 40.800 0.099 0.000 0.934 874 D HN 0.468 nan 8.370 nan 0.000 0.453 875 A N 0.115 122.929 122.820 -0.009 0.000 2.070 875 A HA -0.115 4.213 4.320 0.014 0.000 0.220 875 A C 1.895 179.448 177.584 -0.052 0.000 1.159 875 A CA 1.450 53.478 52.037 -0.015 0.000 0.656 875 A CB -0.423 18.579 19.000 0.004 0.000 0.800 875 A HN 0.513 nan 8.150 nan 0.000 0.453 876 c N -2.175 116.377 118.600 -0.079 0.000 3.101 876 c HA 0.519 5.097 4.570 0.014 0.000 0.253 876 c C -0.366 173.597 174.090 -0.212 0.000 1.754 876 c CA -0.960 55.292 56.329 -0.128 0.000 1.756 876 c CB -0.909 41.575 42.510 -0.042 0.000 3.227 876 c HN 0.385 nan 8.230 nan 0.000 0.483 877 D N 0.135 120.402 120.400 -0.221 0.000 2.375 877 D HA 0.306 4.954 4.640 0.014 0.000 0.247 877 D C 0.409 176.558 176.300 -0.252 0.000 1.061 877 D CA -0.189 53.700 54.000 -0.184 0.000 0.834 877 D CB 0.967 41.729 40.800 -0.063 0.000 1.247 877 D HN 0.387 nan 8.370 nan 0.000 0.489 878 H N 1.668 120.748 119.070 0.017 0.000 2.539 878 H HA 0.109 4.673 4.556 0.014 0.000 0.269 878 H C -0.304 175.030 175.328 0.009 0.000 0.980 878 H CA 0.254 56.310 56.048 0.014 0.000 1.152 878 H CB 0.908 30.676 29.762 0.011 0.000 1.407 878 H HN 0.316 nan 8.280 nan 0.000 0.564 879 D N 0.580 121.029 120.400 0.082 0.000 2.472 879 D HA 0.066 4.714 4.640 0.014 0.000 0.248 879 D C 0.191 176.503 176.300 0.019 0.000 1.271 879 D CA -0.371 53.657 54.000 0.046 0.000 0.888 879 D CB 0.331 41.158 40.800 0.045 0.000 1.337 879 D HN -0.141 nan 8.370 nan 0.000 0.526 880 D N 0.774 121.180 120.400 0.010 0.000 2.265 880 D HA -0.142 4.506 4.640 0.014 0.000 0.208 880 D C 1.030 177.337 176.300 0.011 0.000 0.977 880 D CA 1.033 55.040 54.000 0.013 0.000 0.871 880 D CB 0.305 41.113 40.800 0.012 0.000 0.925 880 D HN 0.587 nan 8.370 nan 0.000 0.485 881 D N -1.673 118.717 120.400 -0.018 0.000 2.469 881 D HA -0.025 4.623 4.640 0.014 0.000 0.215 881 D C -0.001 176.290 176.300 -0.015 0.000 1.154 881 D CA -0.340 53.645 54.000 -0.026 0.000 0.832 881 D CB -0.308 40.444 40.800 -0.080 0.000 1.008 881 D HN -0.252 nan 8.370 nan 0.000 0.506 882 N N 1.686 120.383 118.700 -0.005 0.000 2.721 882 N HA -0.164 4.584 4.740 0.014 0.000 0.249 882 N C -0.279 175.228 175.510 -0.006 0.000 1.072 882 N CA 1.272 54.323 53.050 0.000 0.000 0.710 882 N CB -1.184 37.305 38.487 0.004 0.000 0.993 882 N HN 0.644 nan 8.380 nan 0.000 0.547 883 D N -2.025 118.367 120.400 -0.013 0.000 2.368 883 D HA 0.305 4.953 4.640 0.014 0.000 0.218 883 D C 1.429 177.724 176.300 -0.009 0.000 1.112 883 D CA 0.571 54.562 54.000 -0.015 0.000 0.834 883 D CB -0.251 40.532 40.800 -0.029 0.000 0.953 883 D HN 0.388 nan 8.370 nan 0.000 0.505 884 G N 0.360 109.159 108.800 -0.002 0.000 2.225 884 G HA2 -0.237 3.731 3.960 0.014 0.000 0.254 884 G HA3 -0.237 3.731 3.960 0.014 0.000 0.254 884 G C -0.000 174.901 174.900 0.001 0.000 0.988 884 G CA 0.250 45.351 45.100 0.001 0.000 0.625 884 G HN 0.355 nan 8.290 nan 0.000 0.527 885 I N 2.300 122.869 120.570 -0.002 0.000 2.307 885 I HA 0.329 4.507 4.170 0.014 0.000 0.289 885 I C -2.059 174.063 176.117 0.008 0.000 1.021 885 I CA -3.026 58.274 61.300 -0.001 0.000 1.224 885 I CB 0.728 38.723 38.000 -0.008 0.000 1.376 885 I HN -0.149 nan 8.210 nan 0.000 0.470 886 P HA 0.014 nan 4.420 nan 0.000 0.266 886 P C 0.523 177.844 177.300 0.036 0.000 1.193 886 P CA 0.081 63.202 63.100 0.035 0.000 0.770 886 P CB 0.879 32.596 31.700 0.029 0.000 0.836 887 D N 1.770 122.202 120.400 0.052 0.000 2.133 887 D HA -0.224 4.425 4.640 0.014 0.000 0.192 887 D C 1.355 177.683 176.300 0.047 0.000 1.001 887 D CA 1.688 55.716 54.000 0.047 0.000 0.844 887 D CB -0.674 40.162 40.800 0.060 0.000 0.944 887 D HN 0.585 nan 8.370 nan 0.000 0.447 888 D N 0.528 120.958 120.400 0.050 0.000 2.351 888 D HA -0.182 4.466 4.640 0.014 0.000 0.216 888 D C 0.886 177.203 176.300 0.030 0.000 0.968 888 D CA 0.879 54.904 54.000 0.040 0.000 0.899 888 D CB -0.106 40.716 40.800 0.037 0.000 0.907 888 D HN 0.266 nan 8.370 nan 0.000 0.514 889 K N -0.490 119.925 120.400 0.025 0.000 2.477 889 K HA 0.088 4.416 4.320 0.014 0.000 0.208 889 K C -0.115 176.494 176.600 0.015 0.000 1.117 889 K CA -0.499 55.798 56.287 0.018 0.000 1.039 889 K CB 1.139 33.645 32.500 0.011 0.000 0.937 889 K HN -0.085 nan 8.250 nan 0.000 0.570 890 D N 2.080 122.490 120.400 0.017 0.000 2.313 890 D HA 0.024 4.672 4.640 0.014 0.000 0.239 890 D C 0.363 176.674 176.300 0.017 0.000 1.142 890 D CA -0.223 53.780 54.000 0.004 0.000 0.847 890 D CB 0.660 41.453 40.800 -0.012 0.000 1.082 890 D HN 0.288 nan 8.370 nan 0.000 0.480 891 N N 1.757 120.465 118.700 0.013 0.000 2.521 891 N HA -0.046 4.703 4.740 0.014 0.000 0.188 891 N C -0.200 175.332 175.510 0.037 0.000 1.146 891 N CA -0.292 52.782 53.050 0.039 0.000 0.893 891 N CB 0.097 38.603 38.487 0.031 0.000 0.975 891 N HN 0.054 nan 8.380 nan 0.000 0.451 892 c N 1.103 119.673 118.600 -0.051 0.000 3.452 892 c HA 0.313 4.891 4.570 0.014 0.000 0.251 892 c C 1.490 175.398 174.090 -0.303 0.000 1.160 892 c CA -1.013 55.183 56.329 -0.220 0.000 1.328 892 c CB -0.289 42.089 42.510 -0.221 0.000 1.819 892 c HN 0.471 nan 8.230 nan 0.000 0.543 893 R N 0.832 121.171 120.500 -0.269 0.000 2.139 893 R HA -0.093 4.256 4.340 0.014 0.000 0.243 893 R C 1.169 177.287 176.300 -0.302 0.000 1.145 893 R CA 1.711 57.699 56.100 -0.188 0.000 0.976 893 R CB 0.101 30.410 30.300 0.015 0.000 0.866 893 R HN 0.697 nan 8.270 nan 0.000 0.449 894 L N -0.084 120.792 121.223 -0.578 0.000 2.693 894 L HA 0.234 4.583 4.340 0.014 0.000 0.235 894 L C -0.377 176.253 176.870 -0.401 0.000 1.127 894 L CA -0.278 54.264 54.840 -0.495 0.000 0.914 894 L CB 1.326 42.965 42.059 -0.701 0.000 1.193 894 L HN -0.120 nan 8.230 nan 0.000 0.502 895 V N 0.809 120.456 119.914 -0.445 0.000 2.444 895 V HA 0.343 4.472 4.120 0.014 0.000 0.294 895 V C -2.334 173.625 176.094 -0.225 0.000 1.022 895 V CA -1.802 60.268 62.300 -0.383 0.000 0.850 895 V CB 1.711 33.152 31.823 -0.638 0.000 0.992 895 V HN -0.082 nan 8.190 nan 0.000 0.426 896 P HA 0.114 nan 4.420 nan 0.000 0.261 896 P C -0.413 176.847 177.300 -0.067 0.000 1.183 896 P CA 0.351 63.406 63.100 -0.076 0.000 0.761 896 P CB 0.170 31.847 31.700 -0.038 0.000 0.785 897 N N 3.331 121.997 118.700 -0.057 0.000 2.884 897 N HA 0.108 4.856 4.740 0.014 0.000 0.211 897 N C -2.774 172.718 175.510 -0.029 0.000 1.442 897 N CA -1.638 51.388 53.050 -0.041 0.000 0.757 897 N CB 0.247 38.702 38.487 -0.055 0.000 1.461 897 N HN 0.005 nan 8.380 nan 0.000 0.557 898 P HA -0.181 nan 4.420 nan 0.000 0.217 898 P C 0.746 178.040 177.300 -0.010 0.000 1.151 898 P CA 1.800 64.892 63.100 -0.013 0.000 0.849 898 P CB 0.140 31.834 31.700 -0.009 0.000 0.787 899 D N -1.882 118.513 120.400 -0.008 0.000 2.363 899 D HA -0.129 4.520 4.640 0.014 0.000 0.220 899 D C 0.611 176.908 176.300 -0.005 0.000 0.994 899 D CA 0.346 54.343 54.000 -0.005 0.000 0.890 899 D CB -0.984 39.814 40.800 -0.002 0.000 0.906 899 D HN 0.007 nan 8.370 nan 0.000 0.530 900 Q N -0.667 119.128 119.800 -0.009 0.000 2.436 900 Q HA -0.271 4.077 4.340 0.014 0.000 0.264 900 Q C -0.183 175.816 176.000 -0.002 0.000 1.093 900 Q CA 0.877 56.676 55.803 -0.008 0.000 0.994 900 Q CB -2.005 26.730 28.738 -0.004 0.000 1.434 900 Q HN 0.644 nan 8.270 nan 0.000 0.520 901 K N 1.519 121.918 120.400 -0.001 0.000 2.511 901 K HA -0.024 4.304 4.320 0.014 0.000 0.280 901 K C -0.175 176.429 176.600 0.007 0.000 1.008 901 K CA 0.634 56.923 56.287 0.003 0.000 1.050 901 K CB 0.365 32.868 32.500 0.005 0.000 0.889 901 K HN 0.019 nan 8.250 nan 0.000 0.484 902 D N 2.907 123.312 120.400 0.009 0.000 2.472 902 D HA 0.134 4.783 4.640 0.014 0.000 0.248 902 D C -0.094 176.213 176.300 0.012 0.000 1.271 902 D CA -0.339 53.669 54.000 0.013 0.000 0.888 902 D CB 0.703 41.511 40.800 0.014 0.000 1.337 902 D HN 0.431 nan 8.370 nan 0.000 0.526 903 S N 1.392 117.100 115.700 0.013 0.000 2.469 903 S HA -0.135 4.343 4.470 0.014 0.000 0.238 903 S C 0.950 175.557 174.600 0.011 0.000 0.998 903 S CA 1.325 59.532 58.200 0.011 0.000 0.957 903 S CB 0.025 63.232 63.200 0.012 0.000 0.764 903 S HN 0.675 nan 8.310 nan 0.000 0.514 904 D N -0.945 119.463 120.400 0.013 0.000 2.469 904 D HA 0.287 4.936 4.640 0.014 0.000 0.215 904 D C 0.951 177.258 176.300 0.011 0.000 1.154 904 D CA 0.285 54.292 54.000 0.011 0.000 0.832 904 D CB -0.659 40.148 40.800 0.013 0.000 1.008 904 D HN 0.165 nan 8.370 nan 0.000 0.506 905 G N 2.184 110.991 108.800 0.011 0.000 2.341 905 G HA2 -0.308 3.660 3.960 0.014 0.000 0.292 905 G HA3 -0.308 3.660 3.960 0.014 0.000 0.292 905 G C 0.437 175.344 174.900 0.011 0.000 1.021 905 G CA 0.690 45.797 45.100 0.011 0.000 0.905 905 G HN 0.573 nan 8.290 nan 0.000 0.508 906 D N -1.264 119.144 120.400 0.014 0.000 2.349 906 D HA 0.354 5.002 4.640 0.014 0.000 0.214 906 D C 1.716 178.026 176.300 0.016 0.000 1.063 906 D CA 0.394 54.402 54.000 0.013 0.000 0.847 906 D CB -0.381 40.428 40.800 0.013 0.000 0.933 906 D HN 1.467 nan 8.370 nan 0.000 0.513 907 G N 0.518 109.330 108.800 0.020 0.000 2.175 907 G HA2 -0.282 3.686 3.960 0.014 0.000 0.244 907 G HA3 -0.282 3.686 3.960 0.014 0.000 0.244 907 G C 0.199 175.124 174.900 0.042 0.000 0.982 907 G CA -0.020 45.095 45.100 0.026 0.000 0.641 907 G HN 0.571 nan 8.290 nan 0.000 0.527 908 R N 0.983 121.510 120.500 0.046 0.000 2.409 908 R HA 0.622 4.970 4.340 0.014 0.000 0.313 908 R C 0.832 177.163 176.300 0.052 0.000 0.953 908 R CA 0.109 56.252 56.100 0.072 0.000 0.849 908 R CB 0.675 31.023 30.300 0.081 0.000 1.171 908 R HN 0.630 nan 8.270 nan 0.000 0.458 909 G N 2.116 110.941 108.800 0.041 0.000 2.554 909 G HA2 -0.034 3.934 3.960 0.014 0.000 0.238 909 G HA3 -0.034 3.934 3.960 0.014 0.000 0.238 909 G C -0.097 174.815 174.900 0.021 0.000 1.259 909 G CA -0.404 44.706 45.100 0.016 0.000 0.843 909 G HN 0.745 nan 8.290 nan 0.000 0.582 910 D N 1.370 121.781 120.400 0.018 0.000 2.144 910 D HA -0.126 4.522 4.640 0.014 0.000 0.199 910 D C 2.653 178.973 176.300 0.035 0.000 0.984 910 D CA 1.526 55.542 54.000 0.027 0.000 0.834 910 D CB -0.270 40.544 40.800 0.022 0.000 0.955 910 D HN 0.447 nan 8.370 nan 0.000 0.465 911 A N 0.338 123.167 122.820 0.016 0.000 2.024 911 A HA -0.162 4.166 4.320 0.014 0.000 0.220 911 A C 2.048 179.646 177.584 0.022 0.000 1.164 911 A CA 1.683 53.733 52.037 0.021 0.000 0.643 911 A CB -0.506 18.476 19.000 -0.031 0.000 0.806 911 A HN 0.520 nan 8.150 nan 0.000 0.451 912 c N -2.108 116.478 118.600 -0.024 0.000 3.365 912 c HA 0.462 5.040 4.570 0.014 0.000 0.266 912 c C 1.767 175.908 174.090 0.086 0.000 1.631 912 c CA 0.007 56.311 56.329 -0.041 0.000 1.789 912 c CB -0.956 41.398 42.510 -0.261 0.000 3.088 912 c HN 0.669 nan 8.230 nan 0.000 0.547 913 K N 1.208 121.660 120.400 0.087 0.000 2.218 913 K HA -0.153 4.175 4.320 0.014 0.000 0.205 913 K C 0.881 177.541 176.600 0.100 0.000 1.046 913 K CA 2.323 58.665 56.287 0.092 0.000 0.933 913 K CB -0.236 32.302 32.500 0.064 0.000 0.728 913 K HN 0.472 nan 8.250 nan 0.000 0.454 914 D N -0.084 120.381 120.400 0.108 0.000 2.454 914 D HA 0.001 4.649 4.640 0.014 0.000 0.219 914 D C -0.342 176.032 176.300 0.123 0.000 1.081 914 D CA 0.438 54.495 54.000 0.096 0.000 0.867 914 D CB 0.437 41.280 40.800 0.071 0.000 1.054 914 D HN 0.221 nan 8.370 nan 0.000 0.500 915 D N -0.096 120.407 120.400 0.172 0.000 2.429 915 D HA 0.049 4.698 4.640 0.014 0.000 0.255 915 D C 0.374 176.817 176.300 0.238 0.000 1.257 915 D CA -0.661 53.464 54.000 0.208 0.000 0.890 915 D CB -0.037 40.886 40.800 0.205 0.000 1.267 915 D HN -0.262 nan 8.370 nan 0.000 0.521 916 F N 2.202 122.173 119.950 0.036 0.000 2.147 916 F HA -0.199 4.337 4.527 0.013 0.000 0.301 916 F C 1.554 177.304 175.800 -0.084 0.000 1.084 916 F CA 2.175 60.153 58.000 -0.037 0.000 1.268 916 F CB 0.373 39.351 39.000 -0.037 0.000 1.009 916 F HN 0.367 nan 8.300 nan 0.000 0.486 917 D N -2.862 117.597 120.400 0.098 0.000 2.369 917 D HA -0.021 4.628 4.640 0.014 0.000 0.211 917 D C 0.164 176.539 176.300 0.125 0.000 1.077 917 D CA 0.028 54.035 54.000 0.012 0.000 0.842 917 D CB -1.503 39.381 40.800 0.141 0.000 0.947 917 D HN 0.552 nan 8.370 nan 0.000 0.509 918 H N 0.503 119.581 119.070 0.014 0.000 2.626 918 H HA -0.143 4.421 4.556 0.014 0.000 0.317 918 H C -0.516 174.836 175.328 0.040 0.000 1.140 918 H CA 0.545 56.604 56.048 0.018 0.000 1.134 918 H CB -0.840 28.917 29.762 -0.008 0.000 1.486 918 H HN 0.412 nan 8.280 nan 0.000 0.417 919 D N -1.523 118.968 120.400 0.151 0.000 2.388 919 D HA 0.114 4.763 4.640 0.014 0.000 0.221 919 D C 0.614 176.947 176.300 0.056 0.000 1.133 919 D CA 0.322 54.380 54.000 0.096 0.000 0.831 919 D CB 0.496 41.358 40.800 0.104 0.000 0.962 919 D HN 0.216 nan 8.370 nan 0.000 0.502 920 S N -1.704 114.017 115.700 0.036 0.000 3.261 920 S HA -0.133 4.345 4.470 0.014 0.000 0.287 920 S C 0.028 174.643 174.600 0.026 0.000 1.281 920 S CA 0.729 58.931 58.200 0.005 0.000 1.053 920 S CB -1.592 61.600 63.200 -0.012 0.000 1.251 920 S HN 0.370 nan 8.310 nan 0.000 0.659 921 V N 2.173 122.118 119.914 0.051 0.000 2.376 921 V HA 0.357 4.485 4.120 0.014 0.000 0.287 921 V C -2.222 173.912 176.094 0.067 0.000 1.015 921 V CA -1.958 60.373 62.300 0.051 0.000 0.834 921 V CB 1.489 33.345 31.823 0.054 0.000 1.001 921 V HN -0.040 nan 8.190 nan 0.000 0.428 922 P HA -0.005 nan 4.420 nan 0.000 0.266 922 P C 0.477 177.817 177.300 0.068 0.000 1.186 922 P CA 0.209 63.347 63.100 0.064 0.000 0.767 922 P CB 0.637 32.364 31.700 0.045 0.000 0.820 923 D N 2.124 122.570 120.400 0.077 0.000 2.154 923 D HA -0.193 4.455 4.640 0.014 0.000 0.190 923 D C 1.857 178.182 176.300 0.042 0.000 1.003 923 D CA 1.525 55.564 54.000 0.065 0.000 0.849 923 D CB -0.383 40.449 40.800 0.053 0.000 0.942 923 D HN 0.278 nan 8.370 nan 0.000 0.446 924 I N 1.288 121.877 120.570 0.033 0.000 2.264 924 I HA -0.198 3.980 4.170 0.014 0.000 0.248 924 I C 1.407 177.538 176.117 0.024 0.000 1.111 924 I CA 1.377 62.690 61.300 0.022 0.000 1.382 924 I CB -0.764 37.246 38.000 0.017 0.000 1.060 924 I HN -0.028 nan 8.210 nan 0.000 0.418 925 D N -0.125 120.292 120.400 0.029 0.000 2.360 925 D HA -0.014 4.634 4.640 0.014 0.000 0.210 925 D C 0.650 176.973 176.300 0.038 0.000 1.047 925 D CA 0.254 54.270 54.000 0.027 0.000 0.854 925 D CB 0.152 40.966 40.800 0.023 0.000 0.936 925 D HN 0.217 nan 8.370 nan 0.000 0.514 926 D N 1.203 121.634 120.400 0.051 0.000 2.339 926 D HA 0.020 4.668 4.640 0.014 0.000 0.256 926 D C 1.801 178.148 176.300 0.077 0.000 1.214 926 D CA -0.297 53.745 54.000 0.070 0.000 0.877 926 D CB 0.813 41.665 40.800 0.086 0.000 1.111 926 D HN 0.124 nan 8.370 nan 0.000 0.478 927 I N 0.362 120.986 120.570 0.089 0.000 2.614 927 I HA -0.010 4.168 4.170 0.014 0.000 0.258 927 I C 0.390 176.602 176.117 0.158 0.000 1.189 927 I CA 0.261 61.629 61.300 0.113 0.000 1.462 927 I CB -0.090 37.982 38.000 0.120 0.000 1.092 927 I HN 0.132 nan 8.210 nan 0.000 0.442 928 c N 2.453 121.148 118.600 0.159 0.000 3.328 928 c HA 0.386 4.964 4.570 0.014 0.000 0.230 928 c C -1.323 172.851 174.090 0.140 0.000 1.232 928 c CA -0.769 55.660 56.329 0.167 0.000 1.431 928 c CB 0.339 42.969 42.510 0.199 0.000 1.818 928 c HN 0.227 nan 8.230 nan 0.000 0.484 929 P HA -0.131 nan 4.420 nan 0.000 0.218 929 P C 0.553 177.952 177.300 0.165 0.000 1.146 929 P CA 1.526 64.691 63.100 0.107 0.000 0.813 929 P CB 0.223 31.944 31.700 0.034 0.000 0.778 930 E N -1.228 119.063 120.200 0.151 0.000 2.939 930 E HA 0.175 4.533 4.350 0.014 0.000 0.215 930 E C -0.154 176.571 176.600 0.208 0.000 1.025 930 E CA -0.187 56.336 56.400 0.205 0.000 1.259 930 E CB -0.184 29.599 29.700 0.138 0.000 1.228 930 E HN 0.026 nan 8.360 nan 0.000 0.443 931 N N 1.059 119.910 118.700 0.252 0.000 2.629 931 N HA -0.004 4.744 4.740 0.014 0.000 0.277 931 N C 0.072 175.742 175.510 0.267 0.000 1.188 931 N CA -0.170 53.065 53.050 0.310 0.000 0.835 931 N CB 1.788 40.375 38.487 0.166 0.000 1.420 931 N HN 0.016 nan 8.380 nan 0.000 0.542 932 V N 2.468 122.606 119.914 0.374 0.000 2.867 932 V HA -0.090 4.038 4.120 0.014 0.000 0.260 932 V C 0.949 177.090 176.094 0.079 0.000 1.099 932 V CA 1.778 64.195 62.300 0.195 0.000 1.122 932 V CB -0.047 31.894 31.823 0.197 0.000 0.708 932 V HN 0.557 nan 8.190 nan 0.000 0.490 933 D N -0.153 120.263 120.400 0.027 0.000 2.323 933 D HA 0.161 4.809 4.640 0.014 0.000 0.209 933 D C 0.578 176.897 176.300 0.033 0.000 0.973 933 D CA 0.695 54.697 54.000 0.004 0.000 0.874 933 D CB 0.493 41.261 40.800 -0.053 0.000 0.930 933 D HN 0.432 nan 8.370 nan 0.000 0.521 934 I N 0.371 120.976 120.570 0.058 0.000 2.499 934 I HA 0.067 4.245 4.170 0.014 0.000 0.288 934 I C 0.491 176.678 176.117 0.117 0.000 1.048 934 I CA -0.284 61.071 61.300 0.091 0.000 1.062 934 I CB 2.244 40.303 38.000 0.099 0.000 1.238 934 I HN -0.247 nan 8.210 nan 0.000 0.426 935 S N 2.829 118.593 115.700 0.106 0.000 2.653 935 S HA 0.269 4.747 4.470 0.014 0.000 0.259 935 S C 0.033 174.679 174.600 0.076 0.000 1.076 935 S CA -0.388 57.867 58.200 0.092 0.000 1.051 935 S CB 0.371 63.614 63.200 0.072 0.000 0.994 935 S HN 0.755 nan 8.310 nan 0.000 0.552 936 E N 0.393 120.635 120.200 0.071 0.000 2.430 936 E HA 0.521 4.879 4.350 0.014 0.000 0.279 936 E C -1.494 175.107 176.600 0.002 0.000 1.003 936 E CA -1.026 55.389 56.400 0.026 0.000 0.801 936 E CB 0.687 30.395 29.700 0.013 0.000 1.313 936 E HN -0.100 nan 8.360 nan 0.000 0.459 937 T N 1.303 115.790 114.554 -0.112 0.000 2.918 937 T HA 0.149 4.507 4.350 0.014 0.000 0.302 937 T C -0.157 174.518 174.700 -0.042 0.000 1.045 937 T CA 0.192 62.152 62.100 -0.233 0.000 1.114 937 T CB 0.289 68.971 68.868 -0.310 0.000 0.965 937 T HN 0.630 nan 8.240 nan 0.000 0.540 938 D N 1.309 121.708 120.400 -0.002 0.000 2.837 938 D HA 0.006 4.654 4.640 0.014 0.000 0.340 938 D C -0.203 176.070 176.300 -0.046 0.000 1.451 938 D CA -0.447 53.548 54.000 -0.008 0.000 0.798 938 D CB -0.548 40.236 40.800 -0.028 0.000 1.169 938 D HN 0.292 nan 8.370 nan 0.000 0.449 939 F N 2.563 122.515 119.950 0.002 0.000 2.730 939 F HA 0.133 4.668 4.527 0.013 0.000 0.333 939 F C 1.859 177.646 175.800 -0.023 0.000 1.215 939 F CA 0.034 57.950 58.000 -0.141 0.000 1.388 939 F CB -0.018 39.019 39.000 0.062 0.000 1.418 939 F HN 0.185 nan 8.300 nan 0.000 0.576 940 R N -0.437 120.142 120.500 0.131 0.000 2.472 940 R HA 0.260 4.608 4.340 0.014 0.000 0.279 940 R C 0.353 176.744 176.300 0.151 0.000 0.953 940 R CA -0.299 55.926 56.100 0.209 0.000 1.088 940 R CB 0.444 30.816 30.300 0.120 0.000 1.197 940 R HN 0.197 nan 8.270 nan 0.000 0.536 941 R N 0.929 121.413 120.500 -0.027 0.000 2.473 941 R HA 0.382 4.730 4.340 0.014 0.000 0.303 941 R C -1.824 174.356 176.300 -0.200 0.000 1.002 941 R CA -0.423 55.648 56.100 -0.049 0.000 0.884 941 R CB 0.941 31.167 30.300 -0.124 0.000 1.173 941 R HN -0.059 nan 8.270 nan 0.000 0.464 942 F N 1.600 121.553 119.950 0.006 0.000 2.551 942 F HA 0.315 4.850 4.527 0.013 0.000 0.316 942 F C 0.009 175.741 175.800 -0.113 0.000 1.089 942 F CA -0.676 57.294 58.000 -0.050 0.000 0.915 942 F CB 2.302 41.221 39.000 -0.135 0.000 1.186 942 F HN 0.361 nan 8.300 nan 0.000 0.456 943 Q N 3.920 123.735 119.800 0.025 0.000 2.372 943 Q HA 0.433 4.781 4.340 0.014 0.000 0.259 943 Q C -1.268 174.653 176.000 -0.132 0.000 0.993 943 Q CA -0.939 54.830 55.803 -0.055 0.000 0.854 943 Q CB 0.895 29.581 28.738 -0.086 0.000 1.231 943 Q HN 0.477 nan 8.270 nan 0.000 0.462 944 M N 5.157 124.672 119.600 -0.142 0.000 2.146 944 M HA 0.359 4.847 4.480 0.014 0.000 0.352 944 M C -0.648 175.595 176.300 -0.096 0.000 1.343 944 M CA -0.107 55.071 55.300 -0.203 0.000 1.115 944 M CB 0.025 32.516 32.600 -0.182 0.000 1.657 944 M HN 0.569 nan 8.290 nan 0.000 0.471 945 I N 6.510 127.024 120.570 -0.093 0.000 2.439 945 I HA 0.311 4.490 4.170 0.014 0.000 0.283 945 I C -2.104 174.026 176.117 0.021 0.000 1.023 945 I CA -1.791 59.487 61.300 -0.036 0.000 1.100 945 I CB 2.311 40.266 38.000 -0.075 0.000 1.238 945 I HN 0.386 nan 8.210 nan 0.000 0.445 946 P HA 0.080 nan 4.420 nan 0.000 0.276 946 P C 0.174 177.503 177.300 0.047 0.000 1.243 946 P CA -0.387 62.749 63.100 0.059 0.000 0.768 946 P CB 1.790 33.527 31.700 0.061 0.000 0.856 947 L N 2.180 123.423 121.223 0.033 0.000 2.492 947 L HA 0.133 4.481 4.340 0.014 0.000 0.223 947 L C 0.688 177.566 176.870 0.013 0.000 1.132 947 L CA 1.529 56.395 54.840 0.042 0.000 0.850 947 L CB -1.123 40.968 42.059 0.054 0.000 0.966 947 L HN 0.399 nan 8.230 nan 0.000 0.454 948 D N -0.616 119.785 120.400 0.002 0.000 2.586 948 D HA 0.196 4.844 4.640 0.014 0.000 0.254 948 D C -2.155 174.165 176.300 0.034 0.000 1.248 948 D CA -1.211 52.797 54.000 0.013 0.000 0.843 948 D CB 1.332 42.128 40.800 -0.007 0.000 1.332 948 D HN -0.036 nan 8.370 nan 0.000 0.523 949 P HA 0.086 nan 4.420 nan 0.000 0.257 949 P C 0.623 177.948 177.300 0.043 0.000 1.281 949 P CA -0.020 63.106 63.100 0.043 0.000 0.826 949 P CB 0.812 32.536 31.700 0.040 0.000 1.237 950 K N 0.057 120.484 120.400 0.045 0.000 2.218 950 K HA 0.197 4.526 4.320 0.014 0.000 0.214 950 K C 1.524 178.154 176.600 0.051 0.000 1.033 950 K CA 0.590 56.905 56.287 0.047 0.000 0.949 950 K CB -0.951 31.580 32.500 0.052 0.000 0.993 950 K HN 0.072 nan 8.250 nan 0.000 0.464 951 G N 1.323 110.156 108.800 0.056 0.000 2.594 951 G HA2 0.203 4.172 3.960 0.014 0.000 0.243 951 G HA3 0.203 4.172 3.960 0.014 0.000 0.243 951 G C 0.170 175.118 174.900 0.081 0.000 1.229 951 G CA 0.102 45.242 45.100 0.067 0.000 0.843 951 G HN 0.309 nan 8.290 nan 0.000 0.578 952 T N -2.281 112.328 114.554 0.091 0.000 3.487 952 T HA 0.277 4.635 4.350 0.014 0.000 0.287 952 T C 1.559 176.335 174.700 0.126 0.000 1.004 952 T CA 0.385 62.542 62.100 0.096 0.000 0.977 952 T CB 0.577 69.486 68.868 0.068 0.000 1.180 952 T HN 0.456 nan 8.240 nan 0.000 0.490 953 S N 1.242 117.053 115.700 0.185 0.000 2.383 953 S HA -0.039 4.439 4.470 0.014 0.000 0.229 953 S C 0.737 175.482 174.600 0.241 0.000 1.030 953 S CA 1.117 59.476 58.200 0.264 0.000 1.002 953 S CB -0.106 63.356 63.200 0.435 0.000 0.829 953 S HN 0.785 nan 8.310 nan 0.000 0.467 954 Q N 0.223 120.167 119.800 0.240 0.000 2.456 954 Q HA 0.378 4.726 4.340 0.014 0.000 0.284 954 Q C -1.321 174.761 176.000 0.138 0.000 1.061 954 Q CA -0.966 54.949 55.803 0.186 0.000 0.799 954 Q CB 1.185 30.089 28.738 0.276 0.000 1.445 954 Q HN 0.268 nan 8.270 nan 0.000 0.411 955 N N 1.549 120.303 118.700 0.091 0.000 2.441 955 N HA 0.010 4.758 4.740 0.014 0.000 0.251 955 N C -0.774 174.780 175.510 0.073 0.000 1.242 955 N CA 0.535 53.625 53.050 0.067 0.000 0.898 955 N CB 0.468 38.979 38.487 0.039 0.000 1.100 955 N HN 0.451 nan 8.380 nan 0.000 0.443 956 D N 1.367 121.804 120.400 0.061 0.000 2.360 956 D HA 0.192 4.840 4.640 0.014 0.000 0.242 956 D C -2.000 174.321 176.300 0.035 0.000 1.184 956 D CA -0.769 53.267 54.000 0.060 0.000 0.930 956 D CB -0.005 40.833 40.800 0.064 0.000 1.161 956 D HN 0.211 nan 8.370 nan 0.000 0.447 957 P HA 0.043 nan 4.420 nan 0.000 0.266 957 P C -0.550 176.716 177.300 -0.056 0.000 1.193 957 P CA 0.174 63.236 63.100 -0.063 0.000 0.770 957 P CB 0.389 32.117 31.700 0.048 0.000 0.836 958 N N 1.992 120.551 118.700 -0.235 0.000 2.461 958 N HA 0.375 5.123 4.740 0.014 0.000 0.284 958 N C -1.936 173.414 175.510 -0.267 0.000 1.049 958 N CA -0.666 52.314 53.050 -0.117 0.000 0.889 958 N CB 0.653 39.094 38.487 -0.077 0.000 1.365 958 N HN 0.223 nan 8.380 nan 0.000 0.499 959 W N 3.495 124.771 121.300 -0.041 0.000 2.551 959 W HA 0.675 5.341 4.660 0.010 0.000 0.330 959 W C -0.024 176.452 176.519 -0.071 0.000 1.063 959 W CA -0.609 56.694 57.345 -0.071 0.000 1.222 959 W CB 1.221 30.623 29.460 -0.096 0.000 1.349 959 W HN 0.276 nan 8.180 nan 0.000 0.536 960 V N -0.463 119.523 119.914 0.120 0.000 3.181 960 V HA 0.870 4.999 4.120 0.014 0.000 0.307 960 V C -1.173 174.931 176.094 0.018 0.000 1.310 960 V CA -1.131 61.197 62.300 0.047 0.000 1.067 960 V CB 1.329 33.149 31.823 -0.006 0.000 1.081 960 V HN 0.340 nan 8.190 nan 0.000 0.453 968 L N 3.236 124.536 121.223 0.128 0.000 2.260 968 L HA 0.442 4.790 4.340 0.014 0.000 0.289 968 L C -0.974 175.970 176.870 0.123 0.000 1.057 968 L CA -0.494 54.401 54.840 0.092 0.000 0.811 968 L CB 1.219 43.277 42.059 -0.003 0.000 1.184 968 L HN 0.217 nan 8.230 nan 0.000 0.429 969 V N 4.620 124.494 119.914 -0.065 0.000 2.628 969 V HA 0.512 4.640 4.120 0.014 0.000 0.306 969 V C -0.347 175.588 176.094 -0.265 0.000 1.045 969 V CA -0.761 61.340 62.300 -0.332 0.000 0.905 969 V CB 1.631 32.943 31.823 -0.851 0.000 0.997 969 V HN 0.704 nan 8.190 nan 0.000 0.436 970 Q N 2.202 121.744 119.800 -0.429 0.000 2.348 970 Q HA 0.313 4.661 4.340 0.014 0.000 0.265 970 Q C 0.622 176.377 176.000 -0.409 0.000 0.998 970 Q CA -0.049 55.309 55.803 -0.741 0.000 0.831 970 Q CB 1.933 30.028 28.738 -1.072 0.000 1.251 970 Q HN 1.009 nan 8.270 nan 0.000 0.456 971 T N -0.286 114.076 114.554 -0.320 0.000 3.060 971 T HA 0.231 4.590 4.350 0.014 0.000 0.249 971 T C 0.691 175.320 174.700 -0.119 0.000 1.079 971 T CA 0.029 62.026 62.100 -0.172 0.000 1.013 971 T CB 0.318 69.116 68.868 -0.116 0.000 0.975 971 T HN 0.197 nan 8.240 nan 0.000 0.518 972 V N 2.634 122.461 119.914 -0.145 0.000 2.630 972 V HA 0.458 4.586 4.120 0.014 0.000 0.305 972 V C 0.133 176.210 176.094 -0.029 0.000 1.046 972 V CA -1.241 61.015 62.300 -0.072 0.000 0.934 972 V CB 1.557 33.344 31.823 -0.059 0.000 1.003 972 V HN 0.332 nan 8.190 nan 0.000 0.451 973 N N 2.820 121.528 118.700 0.014 0.000 3.050 973 N HA 0.080 4.828 4.740 0.014 0.000 0.289 973 N C 0.133 175.713 175.510 0.117 0.000 1.209 973 N CA 0.016 53.107 53.050 0.068 0.000 1.154 973 N CB -0.030 38.479 38.487 0.037 0.000 1.444 973 N HN 0.848 nan 8.380 nan 0.000 0.529 974 S N 0.579 116.357 115.700 0.130 0.000 2.738 974 S HA 0.444 4.922 4.470 0.014 0.000 0.284 974 S C 0.036 174.812 174.600 0.293 0.000 1.146 974 S CA -0.859 57.435 58.200 0.157 0.000 0.997 974 S CB 1.031 64.261 63.200 0.050 0.000 1.081 974 S HN 0.242 nan 8.310 nan 0.000 0.553 975 D N 2.209 122.739 120.400 0.216 0.000 2.371 975 D HA 0.391 5.039 4.640 0.014 0.000 0.242 975 D C -2.134 174.160 176.300 -0.009 0.000 1.218 975 D CA -1.118 52.995 54.000 0.189 0.000 0.945 975 D CB 0.238 41.100 40.800 0.104 0.000 1.137 975 D HN 0.395 nan 8.370 nan 0.000 0.464 976 P HA 0.230 nan 4.420 nan 0.000 0.269 976 P C -0.338 176.849 177.300 -0.188 0.000 1.215 976 P CA -0.236 62.523 63.100 -0.569 0.000 0.780 976 P CB 0.821 31.916 31.700 -1.009 0.000 0.898 977 G N 1.046 109.768 108.800 -0.130 0.000 2.646 977 G HA2 0.583 4.551 3.960 0.014 0.000 0.291 977 G HA3 0.583 4.551 3.960 0.014 0.000 0.291 977 G C -1.862 173.105 174.900 0.111 0.000 1.445 977 G CA -0.711 44.421 45.100 0.054 0.000 0.814 977 G HN 0.424 nan 8.290 nan 0.000 0.495 978 L N -0.283 120.988 121.223 0.079 0.000 2.333 978 L HA 0.870 5.219 4.340 0.014 0.000 0.263 978 L C -0.022 176.709 176.870 -0.232 0.000 1.014 978 L CA -1.289 53.529 54.840 -0.036 0.000 0.820 978 L CB 2.535 44.476 42.059 -0.197 0.000 1.352 978 L HN 0.790 nan 8.230 nan 0.000 0.421 979 A N 1.695 124.301 122.820 -0.356 0.000 2.522 979 A HA 0.649 4.977 4.320 0.014 0.000 0.285 979 A C -0.832 176.708 177.584 -0.073 0.000 1.198 979 A CA -0.516 51.240 52.037 -0.468 0.000 0.742 979 A CB 1.112 19.458 19.000 -1.090 0.000 1.176 979 A HN 0.479 nan 8.150 nan 0.000 0.444 980 V N 0.980 120.827 119.914 -0.112 0.000 2.547 980 V HA 0.951 5.080 4.120 0.014 0.000 0.299 980 V C 0.623 176.673 176.094 -0.074 0.000 1.040 980 V CA 0.073 62.294 62.300 -0.131 0.000 0.913 980 V CB 1.095 32.602 31.823 -0.526 0.000 0.992 980 V HN 1.083 nan 8.190 nan 0.000 0.449 981 G N 1.989 110.766 108.800 -0.038 0.000 2.653 981 G HA2 0.231 4.199 3.960 0.014 0.000 0.265 981 G HA3 0.231 4.199 3.960 0.014 0.000 0.265 981 G C -0.125 174.631 174.900 -0.239 0.000 1.237 981 G CA 0.225 45.139 45.100 -0.310 0.000 0.946 981 G HN 1.092 nan 8.290 nan 0.000 0.522 982 Y N -0.659 119.414 120.300 -0.379 0.000 2.347 982 Y HA 0.143 4.701 4.550 0.013 0.000 0.294 982 Y C 0.789 176.521 175.900 -0.280 0.000 1.117 982 Y CA 0.318 58.256 58.100 -0.269 0.000 1.184 982 Y CB 0.268 38.591 38.460 -0.229 0.000 1.047 982 Y HN 0.313 nan 8.280 nan 0.000 0.546 983 D N 2.235 122.396 120.400 -0.398 0.000 2.399 983 D HA 0.055 4.703 4.640 0.014 0.000 0.241 983 D C -0.582 175.244 176.300 -0.790 0.000 1.133 983 D CA 0.430 54.039 54.000 -0.651 0.000 0.890 983 D CB 0.796 41.189 40.800 -0.677 0.000 1.201 983 D HN 0.450 nan 8.370 nan 0.000 0.432 984 E N 0.743 120.423 120.200 -0.867 0.000 2.195 984 E HA 0.509 4.867 4.350 0.014 0.000 0.271 984 E C -0.744 175.361 176.600 -0.826 0.000 0.923 984 E CA -0.641 55.406 56.400 -0.589 0.000 0.790 984 E CB 1.424 30.950 29.700 -0.290 0.000 1.155 984 E HN 0.221 nan 8.360 nan 0.000 0.402 985 F N 0.934 120.850 119.950 -0.056 0.000 2.603 985 F HA 0.353 4.887 4.527 0.013 0.000 0.317 985 F C 0.718 176.553 175.800 0.059 0.000 1.066 985 F CA -0.797 57.198 58.000 -0.009 0.000 0.941 985 F CB 1.298 40.285 39.000 -0.022 0.000 1.291 985 F HN 0.293 nan 8.300 nan 0.000 0.472 986 N N 0.536 119.383 118.700 0.246 0.000 2.269 986 N HA 0.427 5.175 4.740 0.014 0.000 0.236 986 N C -0.370 175.221 175.510 0.136 0.000 1.101 986 N CA 0.159 53.303 53.050 0.157 0.000 1.155 986 N CB -0.511 38.038 38.487 0.103 0.000 1.526 986 N HN 0.614 nan 8.380 nan 0.000 0.582 987 A N 0.583 123.460 122.820 0.095 0.000 2.363 987 A HA 0.580 4.909 4.320 0.014 0.000 0.270 987 A C -0.397 177.253 177.584 0.110 0.000 1.121 987 A CA -0.190 51.878 52.037 0.052 0.000 0.800 987 A CB 0.396 19.416 19.000 0.034 0.000 1.052 987 A HN 0.205 nan 8.150 nan 0.000 0.493 988 V N 2.037 121.999 119.914 0.080 0.000 3.147 988 V HA 0.516 4.644 4.120 0.014 0.000 0.299 988 V C -2.091 174.021 176.094 0.030 0.000 1.302 988 V CA -0.830 61.483 62.300 0.022 0.000 1.015 988 V CB 2.529 34.239 31.823 -0.187 0.000 1.086 988 V HN 0.928 nan 8.190 nan 0.000 0.437 989 D N 4.012 124.436 120.400 0.040 0.000 2.391 989 D HA 0.541 5.189 4.640 0.014 0.000 0.245 989 D C -1.417 174.986 176.300 0.172 0.000 1.069 989 D CA 0.229 54.282 54.000 0.089 0.000 0.831 989 D CB 1.778 42.624 40.800 0.078 0.000 1.204 989 D HN 0.406 nan 8.370 nan 0.000 0.503 990 F N 2.205 122.147 119.950 -0.015 0.000 2.529 990 F HA 0.532 5.067 4.527 0.013 0.000 0.320 990 F C -0.777 175.043 175.800 0.034 0.000 1.118 990 F CA -1.089 56.935 58.000 0.041 0.000 0.915 990 F CB 1.334 40.355 39.000 0.035 0.000 1.161 990 F HN 0.223 nan 8.300 nan 0.000 0.445 991 S N 3.641 119.194 115.700 -0.245 0.000 2.569 991 S HA 1.033 5.511 4.470 0.014 0.000 0.280 991 S C -0.665 173.225 174.600 -1.183 0.000 1.111 991 S CA -0.281 57.489 58.200 -0.717 0.000 0.887 991 S CB 1.811 64.794 63.200 -0.360 0.000 1.095 991 S HN 1.371 nan 8.310 nan 0.000 0.476 992 G N 0.105 107.723 108.800 -1.969 0.000 2.550 992 G HA2 0.622 4.590 3.960 0.014 0.000 0.293 992 G HA3 0.622 4.590 3.960 0.014 0.000 0.293 992 G C -1.624 172.456 174.900 -1.368 0.000 1.402 992 G CA -0.632 43.381 45.100 -1.812 0.000 0.784 992 G HN 0.825 nan 8.290 nan 0.000 0.482 993 T N 0.474 114.659 114.554 -0.614 0.000 2.886 993 T HA 0.666 5.024 4.350 0.014 0.000 0.292 993 T C -1.227 173.660 174.700 0.312 0.000 1.012 993 T CA -0.265 61.784 62.100 -0.085 0.000 0.982 993 T CB 1.203 70.032 68.868 -0.065 0.000 1.018 993 T HN 0.920 nan 8.240 nan 0.000 0.451 994 F N 1.757 121.903 119.950 0.326 0.000 2.576 994 F HA 0.905 5.441 4.527 0.014 0.000 0.313 994 F C -1.871 174.042 175.800 0.188 0.000 1.078 994 F CA -1.963 56.135 58.000 0.163 0.000 0.921 994 F CB 1.328 40.379 39.000 0.083 0.000 1.232 994 F HN 0.515 nan 8.300 nan 0.000 0.459 995 F N 5.154 125.117 119.950 0.022 0.000 2.573 995 F HA 0.614 5.149 4.527 0.013 0.000 0.316 995 F C -1.659 174.089 175.800 -0.087 0.000 1.148 995 F CA -1.138 56.790 58.000 -0.120 0.000 0.940 995 F CB 1.454 40.375 39.000 -0.133 0.000 1.214 995 F HN 0.426 nan 8.300 nan 0.000 0.448 996 I N 5.108 125.311 120.570 -0.612 0.000 2.282 996 I HA 0.124 4.302 4.170 0.014 0.000 0.290 996 I C 0.292 175.920 176.117 -0.814 0.000 1.090 996 I CA -0.276 60.675 61.300 -0.581 0.000 1.231 996 I CB 0.275 37.816 38.000 -0.764 0.000 1.434 996 I HN 0.557 nan 8.210 nan 0.000 0.487 997 N N 4.585 123.034 118.700 -0.418 0.000 3.243 997 N HA 0.064 4.812 4.740 0.014 0.000 0.310 997 N C -0.275 174.994 175.510 -0.403 0.000 1.313 997 N CA 0.311 53.156 53.050 -0.343 0.000 1.204 997 N CB 0.081 38.445 38.487 -0.205 0.000 1.483 997 N HN 0.721 nan 8.380 nan 0.000 0.553 998 T N -1.536 112.399 114.554 -1.032 0.000 2.983 998 T HA 0.045 4.403 4.350 0.014 0.000 0.357 998 T C -0.126 174.191 174.700 -0.638 0.000 1.830 998 T CA -0.593 61.142 62.100 -0.610 0.000 1.080 998 T CB 0.319 69.100 68.868 -0.145 0.000 1.675 998 T HN 0.381 nan 8.240 nan 0.000 0.497 999 E N 1.548 121.652 120.200 -0.161 0.000 2.472 999 E HA 0.142 4.500 4.350 0.014 0.000 0.196 999 E C 0.892 177.494 176.600 0.003 0.000 1.033 999 E CA -0.545 55.846 56.400 -0.015 0.000 0.886 999 E CB 0.480 30.290 29.700 0.184 0.000 0.944 999 E HN 0.485 nan 8.360 nan 0.000 0.492 1000 R N 2.166 122.665 120.500 -0.002 0.000 2.537 1000 R HA -0.000 4.348 4.340 0.014 0.000 0.280 1000 R C -0.388 175.926 176.300 0.024 0.000 1.058 1000 R CA 0.094 56.199 56.100 0.009 0.000 1.057 1000 R CB 0.279 30.585 30.300 0.010 0.000 0.973 1000 R HN -0.057 nan 8.270 nan 0.000 0.438 1001 D N 1.191 121.600 120.400 0.014 0.000 10.852 1001 D HA -0.183 4.465 4.640 0.014 0.000 0.361 1001 D C -1.294 175.020 176.300 0.023 0.000 3.101 1001 D CA 1.758 55.775 54.000 0.029 0.000 2.575 1001 D CB 0.042 40.883 40.800 0.069 0.000 1.168 1001 D HN 0.873 nan 8.370 nan 0.000 0.953 1002 D N -0.187 120.203 120.400 -0.018 0.000 3.007 1002 D HA 0.280 4.928 4.640 0.014 0.000 0.363 1002 D C -0.299 175.882 176.300 -0.197 0.000 1.474 1002 D CA -0.384 53.482 54.000 -0.224 0.000 0.767 1002 D CB 0.099 40.714 40.800 -0.308 0.000 1.227 1002 D HN 0.136 nan 8.370 nan 0.000 0.471 1003 D N -0.111 120.321 120.400 0.053 0.000 2.415 1003 D HA 0.255 4.903 4.640 0.014 0.000 0.265 1003 D C -0.152 176.118 176.300 -0.050 0.000 1.206 1003 D CA -0.276 53.636 54.000 -0.148 0.000 1.113 1003 D CB 0.067 40.879 40.800 0.020 0.000 1.192 1003 D HN 0.079 nan 8.370 nan 0.000 0.586 1004 Y N -0.268 120.090 120.300 0.096 0.000 2.334 1004 Y HA 0.559 5.116 4.550 0.013 0.000 0.328 1004 Y C 0.255 176.183 175.900 0.047 0.000 1.130 1004 Y CA -0.748 57.440 58.100 0.146 0.000 1.163 1004 Y CB 1.611 40.190 38.460 0.199 0.000 1.207 1004 Y HN 0.203 nan 8.280 nan 0.000 0.471 1005 A N 1.510 124.432 122.820 0.171 0.000 2.486 1005 A HA 0.919 5.247 4.320 0.014 0.000 0.300 1005 A C -0.328 177.259 177.584 0.005 0.000 1.048 1005 A CA 0.059 52.016 52.037 -0.132 0.000 0.696 1005 A CB 1.574 20.082 19.000 -0.820 0.000 1.278 1005 A HN 0.997 nan 8.150 nan 0.000 0.405 1006 G N -0.340 108.576 108.800 0.193 0.000 2.393 1006 G HA2 0.734 4.702 3.960 0.014 0.000 0.264 1006 G HA3 0.734 4.702 3.960 0.014 0.000 0.264 1006 G C -1.186 173.827 174.900 0.189 0.000 1.221 1006 G CA 0.295 45.469 45.100 0.123 0.000 0.912 1006 G HN 2.031 nan 8.290 nan 0.000 0.483 1007 F N -1.183 118.753 119.950 -0.024 0.000 2.711 1007 F HA 0.858 5.393 4.527 0.013 0.000 0.313 1007 F C -0.641 175.249 175.800 0.150 0.000 1.141 1007 F CA -1.077 56.921 58.000 -0.003 0.000 0.941 1007 F CB 1.352 40.142 39.000 -0.350 0.000 1.349 1007 F HN 1.037 nan 8.300 nan 0.000 0.464 1008 V N 0.011 120.240 119.914 0.526 0.000 3.040 1008 V HA 0.958 5.086 4.120 0.014 0.000 0.312 1008 V C -1.253 175.217 176.094 0.625 0.000 1.115 1008 V CA -1.173 61.363 62.300 0.393 0.000 0.998 1008 V CB 1.740 33.630 31.823 0.111 0.000 1.042 1008 V HN 1.491 nan 8.190 nan 0.000 0.433 1009 F N -1.069 119.112 119.950 0.384 0.000 2.686 1009 F HA 0.885 5.421 4.527 0.014 0.000 0.311 1009 F C 0.622 176.634 175.800 0.353 0.000 1.128 1009 F CA -0.488 57.697 58.000 0.308 0.000 0.946 1009 F CB 1.203 40.386 39.000 0.305 0.000 1.336 1009 F HN 1.578 nan 8.300 nan 0.000 0.457 1010 G N 0.560 109.600 108.800 0.400 0.000 2.225 1010 G HA2 -0.355 3.613 3.960 0.014 0.000 0.267 1010 G HA3 -0.355 3.613 3.960 0.014 0.000 0.267 1010 G C -0.470 174.461 174.900 0.052 0.000 1.024 1010 G CA 0.427 45.712 45.100 0.308 0.000 0.784 1010 G HN 1.272 nan 8.290 nan 0.000 0.507 1011 Y N 0.610 120.907 120.300 -0.005 0.000 2.465 1011 Y HA 0.432 4.990 4.550 0.013 0.000 0.331 1011 Y C 1.326 177.132 175.900 -0.157 0.000 1.102 1011 Y CA 0.885 58.932 58.100 -0.089 0.000 1.358 1011 Y CB 0.690 39.083 38.460 -0.112 0.000 1.213 1011 Y HN 0.311 nan 8.280 nan 0.000 0.525 1012 Q N 3.060 122.308 119.800 -0.920 0.000 2.471 1012 Q HA 0.182 4.531 4.340 0.014 0.000 0.259 1012 Q C -0.264 175.272 176.000 -0.772 0.000 0.850 1012 Q CA 0.499 55.893 55.803 -0.682 0.000 0.981 1012 Q CB 0.844 29.236 28.738 -0.576 0.000 1.180 1012 Q HN 0.699 nan 8.270 nan 0.000 0.571 1013 S N -0.895 114.198 115.700 -1.013 0.000 2.656 1013 S HA 0.207 4.685 4.470 0.014 0.000 0.273 1013 S C 0.331 174.673 174.600 -0.430 0.000 1.168 1013 S CA -0.157 57.703 58.200 -0.566 0.000 0.817 1013 S CB 1.055 64.076 63.200 -0.298 0.000 1.146 1013 S HN 0.107 nan 8.310 nan 0.000 0.475 1014 S N 0.097 115.792 115.700 -0.008 0.000 2.603 1014 S HA 0.129 4.607 4.470 0.014 0.000 0.229 1014 S C 0.870 175.590 174.600 0.200 0.000 0.972 1014 S CA 0.673 59.001 58.200 0.214 0.000 0.935 1014 S CB -0.546 62.758 63.200 0.172 0.000 0.769 1014 S HN 0.604 nan 8.310 nan 0.000 0.536 1015 S N 0.617 116.317 115.700 0.001 0.000 2.603 1015 S HA 0.350 4.828 4.470 0.014 0.000 0.232 1015 S C 0.060 174.520 174.600 -0.233 0.000 1.016 1015 S CA -0.612 57.535 58.200 -0.088 0.000 0.976 1015 S CB 0.431 63.580 63.200 -0.085 0.000 0.921 1015 S HN 0.454 nan 8.310 nan 0.000 0.516 1016 R N 1.274 121.577 120.500 -0.329 0.000 2.507 1016 R HA 0.549 4.898 4.340 0.014 0.000 0.298 1016 R C -1.402 174.419 176.300 -0.799 0.000 1.087 1016 R CA -0.445 55.246 56.100 -0.681 0.000 0.917 1016 R CB 1.079 30.894 30.300 -0.808 0.000 1.173 1016 R HN 0.285 nan 8.270 nan 0.000 0.472 1017 F N -0.960 118.534 119.950 -0.759 0.000 2.829 1017 F HA 0.400 4.934 4.527 0.013 0.000 0.319 1017 F C -1.891 173.644 175.800 -0.441 0.000 1.153 1017 F CA -1.515 56.128 58.000 -0.595 0.000 0.912 1017 F CB 0.742 39.580 39.000 -0.271 0.000 1.292 1017 F HN 0.145 nan 8.300 nan 0.000 0.447 1018 Y N 1.203 121.403 120.300 -0.165 0.000 2.352 1018 Y HA 0.699 5.258 4.550 0.014 0.000 0.326 1018 Y C -0.279 175.491 175.900 -0.217 0.000 1.166 1018 Y CA -1.075 56.766 58.100 -0.431 0.000 1.182 1018 Y CB 1.977 39.681 38.460 -1.260 0.000 1.216 1018 Y HN 0.690 nan 8.280 nan 0.000 0.474 1019 V N 3.910 123.803 119.914 -0.035 0.000 2.760 1019 V HA 0.637 4.765 4.120 0.014 0.000 0.309 1019 V C -1.660 174.280 176.094 -0.257 0.000 1.077 1019 V CA -0.679 61.537 62.300 -0.140 0.000 0.910 1019 V CB 2.020 33.693 31.823 -0.250 0.000 1.008 1019 V HN 0.502 nan 8.190 nan 0.000 0.424 1020 V N 8.121 127.749 119.914 -0.477 0.000 2.409 1020 V HA 0.615 4.743 4.120 0.014 0.000 0.291 1020 V C 0.039 175.882 176.094 -0.419 0.000 1.020 1020 V CA -0.362 61.619 62.300 -0.531 0.000 0.848 1020 V CB 1.402 32.575 31.823 -1.083 0.000 0.990 1020 V HN 0.963 nan 8.190 nan 0.000 0.430 1021 M N 3.200 122.712 119.600 -0.147 0.000 2.619 1021 M HA 0.765 5.254 4.480 0.014 0.000 0.297 1021 M C -2.011 174.505 176.300 0.360 0.000 1.229 1021 M CA -0.577 54.795 55.300 0.121 0.000 0.860 1021 M CB 3.142 35.783 32.600 0.069 0.000 1.741 1021 M HN 0.565 nan 8.290 nan 0.000 0.462 1022 W N 2.618 124.102 121.300 0.307 0.000 2.715 1022 W HA 0.603 5.271 4.660 0.013 0.000 0.331 1022 W C -1.704 175.070 176.519 0.426 0.000 1.031 1022 W CA -1.136 56.413 57.345 0.339 0.000 1.237 1022 W CB 1.862 31.506 29.460 0.306 0.000 1.378 1022 W HN 0.840 nan 8.180 nan 0.000 0.454 1023 K N 3.195 123.872 120.400 0.462 0.000 2.156 1023 K HA 0.186 4.514 4.320 0.014 0.000 0.254 1023 K C 0.763 177.077 176.600 -0.476 0.000 0.950 1023 K CA -0.315 55.839 56.287 -0.221 0.000 0.849 1023 K CB 2.279 34.336 32.500 -0.738 0.000 1.100 1023 K HN 0.650 nan 8.250 nan 0.000 0.434 1024 Q N 1.489 120.699 119.800 -0.983 0.000 2.062 1024 Q HA 0.036 4.384 4.340 0.014 0.000 0.196 1024 Q C -0.418 175.207 176.000 -0.625 0.000 0.967 1024 Q CA 0.850 55.880 55.803 -1.288 0.000 0.832 1024 Q CB 0.566 28.143 28.738 -1.935 0.000 0.899 1024 Q HN 0.380 nan 8.270 nan 0.000 0.442 1025 V N 0.767 120.398 119.914 -0.471 0.000 2.789 1025 V HA 0.235 4.364 4.120 0.014 0.000 0.311 1025 V C -0.469 175.474 176.094 -0.251 0.000 1.073 1025 V CA -0.901 61.224 62.300 -0.291 0.000 0.921 1025 V CB 1.909 33.590 31.823 -0.237 0.000 1.009 1025 V HN 0.134 nan 8.190 nan 0.000 0.426 1026 T N 4.573 118.999 114.554 -0.213 0.000 2.934 1026 T HA 0.315 4.673 4.350 0.014 0.000 0.306 1026 T C -0.259 174.330 174.700 -0.186 0.000 1.042 1026 T CA 0.488 62.426 62.100 -0.271 0.000 1.145 1026 T CB 0.146 68.786 68.868 -0.380 0.000 0.982 1026 T HN 0.769 nan 8.240 nan 0.000 0.544 1027 Q N 1.825 121.559 119.800 -0.110 0.000 2.403 1027 Q HA 0.313 4.662 4.340 0.014 0.000 0.267 1027 Q C -1.527 174.650 176.000 0.294 0.000 0.991 1027 Q CA -0.571 55.285 55.803 0.090 0.000 0.906 1027 Q CB 1.388 30.253 28.738 0.212 0.000 1.422 1027 Q HN 0.589 nan 8.270 nan 0.000 0.400 1028 S N 2.318 118.121 115.700 0.171 0.000 2.565 1028 S HA 0.222 4.701 4.470 0.014 0.000 0.274 1028 S C -0.846 173.753 174.600 -0.001 0.000 1.309 1028 S CA -0.370 57.921 58.200 0.152 0.000 1.043 1028 S CB 0.285 63.509 63.200 0.040 0.000 0.939 1028 S HN 0.500 nan 8.310 nan 0.000 0.504 1029 Y N 3.006 123.011 120.300 -0.492 0.000 2.544 1029 Y HA 0.108 4.664 4.550 0.011 0.000 0.330 1029 Y C 1.046 176.541 175.900 -0.674 0.000 1.136 1029 Y CA -1.081 56.291 58.100 -1.214 0.000 1.417 1029 Y CB 0.210 37.792 38.460 -1.463 0.000 1.229 1029 Y HN 0.904 nan 8.280 nan 0.000 0.532 1030 W N 2.222 123.019 121.300 -0.838 0.000 2.387 1030 W HA -0.099 4.567 4.660 0.010 0.000 0.272 1030 W C 0.020 176.315 176.519 -0.373 0.000 1.224 1030 W CA 0.628 57.662 57.345 -0.518 0.000 1.210 1030 W CB -0.219 28.939 29.460 -0.503 0.000 1.125 1030 W HN 0.364 nan 8.180 nan 0.000 0.572 1031 D N 1.201 121.215 120.400 -0.643 0.000 2.443 1031 D HA 0.077 4.725 4.640 0.014 0.000 0.221 1031 D C 1.388 177.639 176.300 -0.083 0.000 1.097 1031 D CA 0.210 54.094 54.000 -0.194 0.000 0.865 1031 D CB 1.155 41.897 40.800 -0.097 0.000 1.034 1031 D HN 0.075 nan 8.370 nan 0.000 0.511 1032 T N 0.827 115.341 114.554 -0.068 0.000 3.025 1032 T HA -0.115 4.243 4.350 0.014 0.000 0.270 1032 T C 0.884 175.545 174.700 -0.065 0.000 1.126 1032 T CA 0.100 62.164 62.100 -0.060 0.000 1.105 1032 T CB -0.074 68.766 68.868 -0.046 0.000 0.884 1032 T HN 0.311 nan 8.240 nan 0.000 0.522 1033 N N 1.609 120.272 118.700 -0.061 0.000 2.443 1033 N HA 0.225 4.973 4.740 0.014 0.000 0.295 1033 N C -2.422 173.010 175.510 -0.131 0.000 1.076 1033 N CA -2.058 50.940 53.050 -0.087 0.000 0.919 1033 N CB 2.485 40.934 38.487 -0.062 0.000 1.176 1033 N HN -0.107 nan 8.380 nan 0.000 0.487 1034 P HA 0.045 nan 4.420 nan 0.000 0.222 1034 P C -0.361 176.846 177.300 -0.155 0.000 1.153 1034 P CA 1.037 63.980 63.100 -0.262 0.000 0.798 1034 P CB 0.250 31.566 31.700 -0.640 0.000 0.796 1035 T N -3.743 110.721 114.554 -0.150 0.000 2.916 1035 T HA 0.468 4.827 4.350 0.014 0.000 0.305 1035 T C -0.428 174.195 174.700 -0.128 0.000 1.119 1035 T CA -1.138 60.889 62.100 -0.121 0.000 1.008 1035 T CB 1.642 70.438 68.868 -0.119 0.000 1.129 1035 T HN -0.229 nan 8.240 nan 0.000 0.480 1036 R N 0.912 121.338 120.500 -0.124 0.000 2.489 1036 R HA 0.554 4.903 4.340 0.014 0.000 0.287 1036 R C -0.144 176.060 176.300 -0.160 0.000 1.053 1036 R CA -0.119 55.916 56.100 -0.109 0.000 1.036 1036 R CB 0.447 30.698 30.300 -0.081 0.000 0.966 1036 R HN 0.866 nan 8.270 nan 0.000 0.432 1037 A N 3.351 126.146 122.820 -0.042 0.000 2.359 1037 A HA 0.272 4.600 4.320 0.014 0.000 0.303 1037 A C -1.082 176.719 177.584 0.362 0.000 1.066 1037 A CA -0.616 51.504 52.037 0.139 0.000 0.730 1037 A CB 1.649 20.724 19.000 0.124 0.000 1.211 1037 A HN 0.697 nan 8.150 nan 0.000 0.439 1038 Q N 1.950 122.109 119.800 0.598 0.000 2.327 1038 Q HA 0.554 4.902 4.340 0.014 0.000 0.270 1038 Q C -0.148 176.014 176.000 0.270 0.000 1.022 1038 Q CA -0.424 55.592 55.803 0.354 0.000 0.773 1038 Q CB 1.612 30.456 28.738 0.177 0.000 1.251 1038 Q HN 0.930 nan 8.270 nan 0.000 0.457 1039 G N 3.254 112.188 108.800 0.224 0.000 2.347 1039 G HA2 0.348 4.316 3.960 0.014 0.000 0.314 1039 G HA3 0.348 4.316 3.960 0.014 0.000 0.314 1039 G C -1.198 173.582 174.900 -0.200 0.000 1.126 1039 G CA -0.142 44.915 45.100 -0.072 0.000 0.929 1039 G HN 0.505 nan 8.290 nan 0.000 0.441 1040 Y N 1.579 121.747 120.300 -0.220 0.000 2.307 1040 Y HA 0.340 4.898 4.550 0.014 0.000 0.324 1040 Y C 1.479 177.330 175.900 -0.083 0.000 1.238 1040 Y CA -0.382 57.575 58.100 -0.239 0.000 1.280 1040 Y CB 1.355 39.551 38.460 -0.440 0.000 1.248 1040 Y HN 0.627 nan 8.280 nan 0.000 0.508 1041 S N 1.057 116.787 115.700 0.049 0.000 2.573 1041 S HA 0.617 5.095 4.470 0.014 0.000 0.277 1041 S C 0.340 175.132 174.600 0.320 0.000 1.346 1041 S CA -0.001 58.240 58.200 0.069 0.000 1.034 1041 S CB 0.622 63.811 63.200 -0.019 0.000 0.879 1041 S HN 1.430 nan 8.310 nan 0.000 0.528 1042 G N 0.049 109.069 108.800 0.367 0.000 2.440 1042 G HA2 0.199 4.167 3.960 0.014 0.000 0.684 1042 G HA3 0.199 4.167 3.960 0.014 0.000 0.684 1042 G C -1.292 173.685 174.900 0.129 0.000 1.309 1042 G CA -0.644 44.602 45.100 0.243 0.000 0.931 1042 G HN 1.151 nan 8.290 nan 0.000 0.612 1043 L N 0.746 121.740 121.223 -0.383 0.000 2.349 1043 L HA 0.764 5.112 4.340 0.014 0.000 0.275 1043 L C 0.476 177.251 176.870 -0.159 0.000 1.115 1043 L CA 0.261 54.894 54.840 -0.344 0.000 0.820 1043 L CB 1.316 43.092 42.059 -0.471 0.000 1.135 1043 L HN 0.793 nan 8.230 nan 0.000 0.445 1044 S N 2.867 118.606 115.700 0.065 0.000 2.548 1044 S HA 0.739 5.217 4.470 0.014 0.000 0.286 1044 S C -1.212 173.461 174.600 0.122 0.000 1.098 1044 S CA -0.631 57.640 58.200 0.118 0.000 0.930 1044 S CB 2.099 65.400 63.200 0.168 0.000 1.070 1044 S HN 0.367 nan 8.310 nan 0.000 0.480 1045 V N 3.145 123.171 119.914 0.188 0.000 2.409 1045 V HA 0.530 4.658 4.120 0.014 0.000 0.291 1045 V C -0.460 175.678 176.094 0.074 0.000 1.020 1045 V CA -0.589 61.786 62.300 0.125 0.000 0.848 1045 V CB 1.389 33.321 31.823 0.182 0.000 0.990 1045 V HN 0.783 nan 8.190 nan 0.000 0.430 1046 K N 3.139 123.544 120.400 0.007 0.000 2.443 1046 K HA 0.804 5.132 4.320 0.014 0.000 0.251 1046 K C -1.514 175.079 176.600 -0.011 0.000 0.972 1046 K CA -0.950 55.324 56.287 -0.022 0.000 0.833 1046 K CB 3.134 35.573 32.500 -0.102 0.000 1.317 1046 K HN 0.373 nan 8.250 nan 0.000 0.441 1047 V N 1.970 121.853 119.914 -0.051 0.000 2.487 1047 V HA 0.390 4.518 4.120 0.014 0.000 0.298 1047 V C -1.189 174.743 176.094 -0.270 0.000 1.028 1047 V CA -0.656 61.556 62.300 -0.147 0.000 0.860 1047 V CB 1.692 33.446 31.823 -0.115 0.000 0.991 1047 V HN 0.500 nan 8.190 nan 0.000 0.427 1048 V N 6.941 126.588 119.914 -0.446 0.000 2.394 1048 V HA 0.553 4.681 4.120 0.014 0.000 0.282 1048 V C 0.011 175.907 176.094 -0.331 0.000 1.031 1048 V CA -0.507 61.479 62.300 -0.522 0.000 0.881 1048 V CB 1.565 32.722 31.823 -1.110 0.000 0.982 1048 V HN 0.909 nan 8.190 nan 0.000 0.451 1049 K N 3.375 123.647 120.400 -0.214 0.000 2.950 1049 K HA 0.318 4.646 4.320 0.014 0.000 0.199 1049 K C -0.507 176.024 176.600 -0.115 0.000 1.144 1049 K CA -0.068 56.155 56.287 -0.108 0.000 0.983 1049 K CB 1.144 33.589 32.500 -0.093 0.000 1.187 1049 K HN 0.645 nan 8.250 nan 0.000 0.595 1050 S N 0.925 116.549 115.700 -0.128 0.000 2.545 1050 S HA 0.080 4.558 4.470 0.014 0.000 0.275 1050 S C 1.202 175.757 174.600 -0.075 0.000 1.299 1050 S CA -0.099 58.045 58.200 -0.093 0.000 1.048 1050 S CB 1.005 64.157 63.200 -0.081 0.000 0.938 1050 S HN 0.599 nan 8.310 nan 0.000 0.496 1051 T N 0.451 114.962 114.554 -0.071 0.000 3.081 1051 T HA 0.045 4.403 4.350 0.014 0.000 0.250 1051 T C 1.400 176.052 174.700 -0.080 0.000 1.100 1051 T CA 0.790 62.847 62.100 -0.072 0.000 1.038 1051 T CB -0.291 68.534 68.868 -0.073 0.000 0.962 1051 T HN 0.698 nan 8.240 nan 0.000 0.516 1052 T N -2.463 112.042 114.554 -0.082 0.000 2.955 1052 T HA 0.553 4.911 4.350 0.014 0.000 0.251 1052 T C 1.343 176.018 174.700 -0.042 0.000 1.002 1052 T CA 0.404 62.453 62.100 -0.086 0.000 0.970 1052 T CB -0.046 68.737 68.868 -0.141 0.000 1.091 1052 T HN 1.025 nan 8.240 nan 0.000 0.495 1053 G N 2.253 111.036 108.800 -0.027 0.000 2.725 1053 G HA2 -0.027 3.941 3.960 0.014 0.000 0.220 1053 G HA3 -0.027 3.941 3.960 0.014 0.000 0.220 1053 G C -2.877 172.040 174.900 0.028 0.000 1.357 1053 G CA -0.801 44.300 45.100 0.000 0.000 0.866 1053 G HN 0.453 nan 8.290 nan 0.000 0.548 1054 P HA 0.406 nan 4.420 nan 0.000 0.261 1054 P C 0.763 178.092 177.300 0.049 0.000 1.173 1054 P CA 1.887 65.021 63.100 0.057 0.000 0.760 1054 P CB 0.609 32.346 31.700 0.060 0.000 0.783 1055 G N 2.465 111.296 108.800 0.051 0.000 2.327 1055 G HA2 0.030 3.998 3.960 0.014 0.000 0.291 1055 G HA3 0.030 3.998 3.960 0.014 0.000 0.291 1055 G C 0.060 174.993 174.900 0.055 0.000 1.290 1055 G CA -0.568 44.572 45.100 0.066 0.000 0.857 1055 G HN 0.286 nan 8.290 nan 0.000 0.520 1056 E N -0.647 119.589 120.200 0.061 0.000 2.106 1056 E HA 0.001 4.359 4.350 0.014 0.000 0.192 1056 E C 1.902 178.443 176.600 -0.098 0.000 0.984 1056 E CA 1.847 58.227 56.400 -0.033 0.000 0.806 1056 E CB -0.158 29.494 29.700 -0.080 0.000 0.750 1056 E HN 0.627 nan 8.360 nan 0.000 0.458 1057 H N -0.364 118.687 119.070 -0.032 0.000 2.321 1057 H HA -0.068 4.495 4.556 0.012 0.000 0.300 1057 H C 1.834 177.137 175.328 -0.042 0.000 1.087 1057 H CA 1.292 57.317 56.048 -0.039 0.000 1.319 1057 H CB -0.233 29.510 29.762 -0.032 0.000 1.379 1057 H HN 0.062 nan 8.280 nan 0.000 0.501 1058 L N 0.915 122.193 121.223 0.091 0.000 2.093 1058 L HA -0.094 4.254 4.340 0.014 0.000 0.208 1058 L C 2.432 179.308 176.870 0.009 0.000 1.085 1058 L CA 1.469 56.331 54.840 0.036 0.000 0.755 1058 L CB -0.585 41.495 42.059 0.036 0.000 0.904 1058 L HN 0.113 nan 8.230 nan 0.000 0.435 1059 R N -0.353 120.128 120.500 -0.032 0.000 2.103 1059 R HA -0.248 4.101 4.340 0.014 0.000 0.234 1059 R C 2.030 178.309 176.300 -0.034 0.000 1.132 1059 R CA 2.355 58.401 56.100 -0.089 0.000 0.925 1059 R CB -0.405 29.819 30.300 -0.126 0.000 0.842 1059 R HN 0.430 nan 8.270 nan 0.000 0.430 1060 N N 0.217 118.813 118.700 -0.173 0.000 2.166 1060 N HA -0.123 4.625 4.740 0.014 0.000 0.186 1060 N C 1.555 177.077 175.510 0.019 0.000 1.019 1060 N CA 1.577 54.494 53.050 -0.222 0.000 0.856 1060 N CB -0.328 38.014 38.487 -0.241 0.000 0.993 1060 N HN 0.397 nan 8.380 nan 0.000 0.426 1061 A N 0.593 123.434 122.820 0.034 0.000 1.933 1061 A HA -0.065 4.263 4.320 0.014 0.000 0.218 1061 A C 2.155 179.813 177.584 0.124 0.000 1.175 1061 A CA 0.984 53.067 52.037 0.077 0.000 0.628 1061 A CB -0.733 18.285 19.000 0.030 0.000 0.814 1061 A HN 0.239 nan 8.150 nan 0.000 0.444 1062 L N -1.861 119.453 121.223 0.151 0.000 2.141 1062 L HA -0.176 4.172 4.340 0.014 0.000 0.209 1062 L C 2.593 179.590 176.870 0.212 0.000 1.094 1062 L CA 1.073 56.014 54.840 0.167 0.000 0.763 1062 L CB -0.384 41.835 42.059 0.266 0.000 0.908 1062 L HN 0.766 nan 8.230 nan 0.000 0.437 1063 W N 0.482 121.870 121.300 0.145 0.000 2.418 1063 W HA -0.129 4.539 4.660 0.015 0.000 0.292 1063 W C 0.928 177.504 176.519 0.096 0.000 1.213 1063 W CA 0.700 58.062 57.345 0.027 0.000 1.283 1063 W CB -0.223 29.158 29.460 -0.133 0.000 1.119 1063 W HN 0.114 nan 8.180 nan 0.000 0.542 1064 H N 1.248 120.474 119.070 0.261 0.000 3.004 1064 H HA 0.054 4.619 4.556 0.014 0.000 0.316 1064 H C -0.404 174.962 175.328 0.064 0.000 1.014 1064 H CA 1.010 57.161 56.048 0.173 0.000 1.454 1064 H CB 0.873 30.701 29.762 0.110 0.000 1.472 1064 H HN -0.342 nan 8.280 nan 0.000 0.571 1065 T N 5.304 119.615 114.554 -0.406 0.000 3.185 1065 T HA 0.481 4.839 4.350 0.014 0.000 0.287 1065 T C 0.540 174.872 174.700 -0.614 0.000 1.051 1065 T CA 0.480 62.332 62.100 -0.412 0.000 1.051 1065 T CB -0.417 68.234 68.868 -0.362 0.000 1.034 1065 T HN 0.908 nan 8.240 nan 0.000 0.685 1066 G N 3.196 111.753 108.800 -0.405 0.000 2.373 1066 G HA2 0.110 4.078 3.960 0.014 0.000 0.250 1066 G HA3 0.110 4.078 3.960 0.014 0.000 0.250 1066 G C -1.842 173.066 174.900 0.015 0.000 1.304 1066 G CA -0.992 43.979 45.100 -0.216 0.000 0.948 1066 G HN 0.402 nan 8.290 nan 0.000 0.474 1067 N N 0.276 119.050 118.700 0.122 0.000 2.405 1067 N HA 0.722 5.470 4.740 0.014 0.000 0.299 1067 N C -0.979 174.619 175.510 0.147 0.000 1.075 1067 N CA -0.116 52.998 53.050 0.107 0.000 0.884 1067 N CB 1.835 40.351 38.487 0.048 0.000 1.194 1067 N HN 0.476 nan 8.380 nan 0.000 0.491 1068 T N 2.316 116.916 114.554 0.078 0.000 2.864 1068 T HA 0.388 4.747 4.350 0.014 0.000 0.299 1068 T C -2.623 172.080 174.700 0.005 0.000 1.011 1068 T CA -1.181 60.936 62.100 0.028 0.000 0.975 1068 T CB 1.548 70.430 68.868 0.024 0.000 0.962 1068 T HN 0.203 nan 8.240 nan 0.000 0.448 1069 P HA 0.090 nan 4.420 nan 0.000 0.259 1069 P C 1.093 178.385 177.300 -0.013 0.000 1.163 1069 P CA 1.128 64.223 63.100 -0.009 0.000 0.760 1069 P CB 0.175 31.871 31.700 -0.007 0.000 0.762 1070 G N 2.121 110.904 108.800 -0.027 0.000 2.187 1070 G HA2 -0.286 3.682 3.960 0.014 0.000 0.261 1070 G HA3 -0.286 3.682 3.960 0.014 0.000 0.261 1070 G C 0.720 175.593 174.900 -0.045 0.000 1.000 1070 G CA 0.368 45.445 45.100 -0.039 0.000 0.718 1070 G HN 0.525 nan 8.290 nan 0.000 0.519 1071 Q N -2.041 117.734 119.800 -0.042 0.000 2.258 1071 Q HA 0.420 4.768 4.340 0.014 0.000 0.173 1071 Q C 0.690 176.637 176.000 -0.088 0.000 0.618 1071 Q CA 1.077 56.848 55.803 -0.054 0.000 0.841 1071 Q CB 0.812 29.540 28.738 -0.016 0.000 1.177 1071 Q HN 0.582 nan 8.270 nan 0.000 0.441 1072 V N 0.997 120.874 119.914 -0.062 0.000 2.962 1072 V HA 0.569 4.697 4.120 0.014 0.000 0.313 1072 V C -0.963 175.103 176.094 -0.046 0.000 1.099 1072 V CA -0.806 61.445 62.300 -0.080 0.000 0.971 1072 V CB 2.788 34.572 31.823 -0.066 0.000 1.028 1072 V HN 0.152 nan 8.190 nan 0.000 0.430 1073 R N 0.638 121.101 120.500 -0.062 0.000 2.532 1073 R HA 0.614 4.962 4.340 0.014 0.000 0.297 1073 R C -0.979 175.305 176.300 -0.027 0.000 0.984 1073 R CA -0.314 55.766 56.100 -0.034 0.000 0.884 1073 R CB 1.953 32.228 30.300 -0.042 0.000 1.182 1073 R HN 0.818 nan 8.270 nan 0.000 0.442 1074 T N 5.610 120.153 114.554 -0.017 0.000 2.738 1074 T HA 0.215 4.573 4.350 0.014 0.000 0.298 1074 T C 1.393 176.109 174.700 0.027 0.000 0.962 1074 T CA -0.351 61.742 62.100 -0.013 0.000 0.972 1074 T CB 0.713 69.547 68.868 -0.057 0.000 0.928 1074 T HN 0.472 nan 8.240 nan 0.000 0.474 1075 L N 2.086 123.351 121.223 0.071 0.000 2.179 1075 L HA 0.251 4.600 4.340 0.014 0.000 0.208 1075 L C 0.492 177.488 176.870 0.209 0.000 1.096 1075 L CA 0.592 55.501 54.840 0.115 0.000 0.779 1075 L CB 0.114 42.240 42.059 0.112 0.000 0.922 1075 L HN 0.611 nan 8.230 nan 0.000 0.443 1076 W N -1.225 120.066 121.300 -0.015 0.000 3.419 1076 W HA 0.427 5.095 4.660 0.013 0.000 0.298 1076 W C -1.435 175.102 176.519 0.030 0.000 1.260 1076 W CA -0.812 56.525 57.345 -0.014 0.000 1.199 1076 W CB 0.913 30.341 29.460 -0.054 0.000 1.349 1076 W HN -0.136 nan 8.180 nan 0.000 0.557 1077 H N 2.799 121.157 119.070 -1.187 0.000 2.947 1077 H HA 0.265 4.829 4.556 0.014 0.000 0.354 1077 H C -1.028 173.307 175.328 -1.655 0.000 1.085 1077 H CA -0.586 54.767 56.048 -1.158 0.000 1.253 1077 H CB 1.658 31.105 29.762 -0.525 0.000 1.757 1077 H HN 0.326 nan 8.280 nan 0.000 0.523 1078 D N 5.531 124.673 120.400 -2.097 0.000 2.426 1078 D HA 0.023 4.671 4.640 0.014 0.000 0.261 1078 D C -1.638 174.118 176.300 -0.905 0.000 1.245 1078 D CA -1.598 51.657 54.000 -1.242 0.000 0.917 1078 D CB 1.245 41.617 40.800 -0.713 0.000 1.123 1078 D HN 0.433 nan 8.370 nan 0.000 0.508 1079 P HA -0.090 nan 4.420 nan 0.000 0.221 1079 P C 0.779 177.707 177.300 -0.620 0.000 1.145 1079 P CA 1.044 63.825 63.100 -0.531 0.000 0.795 1079 P CB 0.214 31.757 31.700 -0.262 0.000 0.775 1080 R N -2.456 117.786 120.500 -0.429 0.000 2.276 1080 R HA 0.054 4.402 4.340 0.014 0.000 0.196 1080 R C 0.125 176.333 176.300 -0.154 0.000 0.961 1080 R CA 0.082 56.036 56.100 -0.243 0.000 1.024 1080 R CB -0.605 29.637 30.300 -0.098 0.000 0.940 1080 R HN 0.250 nan 8.270 nan 0.000 0.480 1081 H N -0.261 118.756 119.070 -0.088 0.000 2.713 1081 H HA -0.160 4.404 4.556 0.014 0.000 0.311 1081 H C -0.408 174.949 175.328 0.049 0.000 1.175 1081 H CA 0.747 56.797 56.048 0.004 0.000 1.143 1081 H CB -2.254 27.582 29.762 0.123 0.000 1.434 1081 H HN 0.265 nan 8.280 nan 0.000 0.418 1082 I N 1.104 121.754 120.570 0.133 0.000 2.436 1082 I HA 0.162 4.340 4.170 0.014 0.000 0.289 1082 I C 1.564 177.916 176.117 0.392 0.000 1.083 1082 I CA 0.478 61.900 61.300 0.203 0.000 1.372 1082 I CB 1.052 39.167 38.000 0.191 0.000 1.408 1082 I HN 0.286 nan 8.210 nan 0.000 0.516 1083 G N 7.328 116.240 108.800 0.187 0.000 2.504 1083 G HA2 0.240 4.208 3.960 0.014 0.000 0.288 1083 G HA3 0.240 4.208 3.960 0.014 0.000 0.288 1083 G C -0.343 174.390 174.900 -0.279 0.000 1.182 1083 G CA -0.670 44.402 45.100 -0.048 0.000 0.894 1083 G HN 0.753 nan 8.290 nan 0.000 0.521 1084 W N -0.122 120.648 121.300 -0.883 0.000 2.129 1084 W HA 0.538 5.206 4.660 0.013 0.000 0.349 1084 W C -0.447 175.859 176.519 -0.355 0.000 1.279 1084 W CA -0.765 55.931 57.345 -1.082 0.000 1.306 1084 W CB 0.399 28.929 29.460 -1.550 0.000 1.140 1084 W HN 0.178 nan 8.180 nan 0.000 0.613 1085 K N 1.660 122.260 120.400 0.333 0.000 2.123 1085 K HA 0.120 4.448 4.320 0.014 0.000 0.259 1085 K C -0.031 176.759 176.600 0.318 0.000 0.960 1085 K CA -0.845 55.596 56.287 0.258 0.000 0.872 1085 K CB 1.194 33.816 32.500 0.202 0.000 1.079 1085 K HN 0.277 nan 8.250 nan 0.000 0.440 1086 D N 1.520 122.033 120.400 0.187 0.000 2.378 1086 D HA -0.042 4.606 4.640 0.014 0.000 0.238 1086 D C 0.279 176.511 176.300 -0.112 0.000 1.180 1086 D CA 0.390 54.384 54.000 -0.010 0.000 0.895 1086 D CB 0.170 40.964 40.800 -0.010 0.000 1.192 1086 D HN 0.454 nan 8.370 nan 0.000 0.438 1087 F N -0.839 118.854 119.950 -0.429 0.000 2.861 1087 F HA -0.246 4.290 4.527 0.014 0.000 0.230 1087 F C 0.388 175.861 175.800 -0.545 0.000 1.020 1087 F CA 0.548 58.120 58.000 -0.712 0.000 0.852 1087 F CB -1.985 36.903 39.000 -0.186 0.000 0.724 1087 F HN 0.015 nan 8.300 nan 0.000 0.843 1088 T N -0.069 114.129 114.554 -0.594 0.000 2.921 1088 T HA 0.739 5.097 4.350 0.014 0.000 0.297 1088 T C -0.058 174.430 174.700 -0.354 0.000 1.013 1088 T CA -0.238 61.681 62.100 -0.301 0.000 0.990 1088 T CB 1.798 70.448 68.868 -0.363 0.000 1.023 1088 T HN 0.441 nan 8.240 nan 0.000 0.447 1089 A N 3.254 126.027 122.820 -0.078 0.000 2.354 1089 A HA 0.643 4.971 4.320 0.014 0.000 0.281 1089 A C -1.089 176.241 177.584 -0.424 0.000 1.174 1089 A CA -0.151 51.842 52.037 -0.074 0.000 0.828 1089 A CB -0.224 18.766 19.000 -0.017 0.000 1.099 1089 A HN 0.821 nan 8.150 nan 0.000 0.516 1090 Y N 1.255 121.411 120.300 -0.240 0.000 2.393 1090 Y HA 0.591 5.149 4.550 0.014 0.000 0.341 1090 Y C 0.452 176.375 175.900 0.039 0.000 0.988 1090 Y CA -0.588 57.439 58.100 -0.121 0.000 1.078 1090 Y CB 1.910 40.184 38.460 -0.311 0.000 1.203 1090 Y HN 0.767 nan 8.280 nan 0.000 0.453 1091 R N 3.308 124.004 120.500 0.326 0.000 2.393 1091 R HA 0.429 4.777 4.340 0.014 0.000 0.310 1091 R C -1.846 174.711 176.300 0.428 0.000 0.968 1091 R CA -0.914 55.298 56.100 0.188 0.000 0.867 1091 R CB 0.548 30.860 30.300 0.019 0.000 1.124 1091 R HN 0.680 nan 8.270 nan 0.000 0.450 1092 W N 3.365 124.807 121.300 0.237 0.000 2.627 1092 W HA 0.680 5.349 4.660 0.014 0.000 0.339 1092 W C -1.066 175.470 176.519 0.028 0.000 1.058 1092 W CA -1.110 56.367 57.345 0.220 0.000 1.223 1092 W CB 1.030 30.629 29.460 0.232 0.000 1.389 1092 W HN 0.355 nan 8.180 nan 0.000 0.541 1093 R N 3.427 124.158 120.500 0.385 0.000 2.483 1093 R HA 0.556 4.904 4.340 0.014 0.000 0.303 1093 R C -1.760 174.663 176.300 0.204 0.000 0.987 1093 R CA -1.148 55.070 56.100 0.196 0.000 0.881 1093 R CB 1.934 32.360 30.300 0.209 0.000 1.177 1093 R HN 0.684 nan 8.270 nan 0.000 0.451 1094 L N 1.054 122.352 121.223 0.126 0.000 2.346 1094 L HA 0.590 4.938 4.340 0.014 0.000 0.276 1094 L C -0.999 175.887 176.870 0.026 0.000 1.006 1094 L CA -0.027 54.847 54.840 0.057 0.000 0.817 1094 L CB 2.397 44.464 42.059 0.014 0.000 1.272 1094 L HN 0.441 nan 8.230 nan 0.000 0.421 1095 S N 3.319 119.012 115.700 -0.012 0.000 2.561 1095 S HA 0.481 4.960 4.470 0.014 0.000 0.303 1095 S C -1.468 173.159 174.600 0.046 0.000 1.110 1095 S CA -0.428 57.817 58.200 0.076 0.000 1.034 1095 S CB 0.708 64.041 63.200 0.223 0.000 1.010 1095 S HN 0.766 nan 8.310 nan 0.000 0.482 1096 H N 2.945 121.982 119.070 -0.055 0.000 2.689 1096 H HA 0.446 5.010 4.556 0.014 0.000 0.346 1096 H C -0.984 174.408 175.328 0.107 0.000 1.037 1096 H CA -0.961 55.060 56.048 -0.045 0.000 1.234 1096 H CB 0.622 30.326 29.762 -0.097 0.000 1.572 1096 H HN 0.353 nan 8.280 nan 0.000 0.524 1097 R N 5.755 126.250 120.500 -0.008 0.000 2.415 1097 R HA 0.192 4.540 4.340 0.014 0.000 0.292 1097 R C -2.370 173.835 176.300 -0.159 0.000 1.295 1097 R CA -2.080 53.981 56.100 -0.066 0.000 1.137 1097 R CB 1.252 31.602 30.300 0.083 0.000 1.135 1097 R HN 0.604 nan 8.270 nan 0.000 0.560 1098 P HA -0.170 nan 4.420 nan 0.000 0.216 1098 P C 0.849 178.169 177.300 0.033 0.000 1.150 1098 P CA 1.335 64.345 63.100 -0.151 0.000 0.843 1098 P CB 0.397 32.042 31.700 -0.092 0.000 0.787 1099 K N -0.964 119.455 120.400 0.032 0.000 2.063 1099 K HA -0.115 4.213 4.320 0.014 0.000 0.208 1099 K C 1.899 178.561 176.600 0.103 0.000 1.048 1099 K CA 2.129 58.455 56.287 0.065 0.000 0.928 1099 K CB -0.774 31.756 32.500 0.050 0.000 0.713 1099 K HN 0.344 nan 8.250 nan 0.000 0.442 1100 T N -4.245 110.396 114.554 0.144 0.000 3.001 1100 T HA 0.239 4.597 4.350 0.014 0.000 0.251 1100 T C 1.300 176.212 174.700 0.354 0.000 1.040 1100 T CA 0.377 62.618 62.100 0.235 0.000 0.985 1100 T CB 0.880 69.928 68.868 0.301 0.000 1.011 1100 T HN 0.323 nan 8.240 nan 0.000 0.509 1101 G N 1.289 110.252 108.800 0.273 0.000 2.157 1101 G HA2 -0.233 3.735 3.960 0.014 0.000 0.248 1101 G HA3 -0.233 3.735 3.960 0.014 0.000 0.248 1101 G C -0.140 174.855 174.900 0.157 0.000 0.979 1101 G CA -0.098 45.170 45.100 0.280 0.000 0.650 1101 G HN 0.680 nan 8.290 nan 0.000 0.529 1102 F N 1.148 121.046 119.950 -0.086 0.000 2.572 1102 F HA 0.615 5.151 4.527 0.014 0.000 0.370 1102 F C 0.504 176.178 175.800 -0.210 0.000 1.103 1102 F CA -0.000 57.715 58.000 -0.475 0.000 1.286 1102 F CB 0.288 39.093 39.000 -0.325 0.000 1.105 1102 F HN 0.104 nan 8.300 nan 0.000 0.583 1103 I N 6.559 126.394 120.570 -1.225 0.000 2.692 1103 I HA 0.450 4.629 4.170 0.014 0.000 0.293 1103 I C -0.824 174.635 176.117 -1.096 0.000 1.200 1103 I CA -0.867 59.927 61.300 -0.844 0.000 1.036 1103 I CB 2.337 40.057 38.000 -0.466 0.000 1.258 1103 I HN 0.593 nan 8.210 nan 0.000 0.421 1104 R N 4.510 124.581 120.500 -0.715 0.000 2.561 1104 R HA 0.727 5.076 4.340 0.014 0.000 0.266 1104 R C -2.438 173.719 176.300 -0.238 0.000 1.091 1104 R CA -0.526 55.275 56.100 -0.498 0.000 0.927 1104 R CB 2.688 32.759 30.300 -0.381 0.000 1.240 1104 R HN 0.430 nan 8.270 nan 0.000 0.449 1105 V N 4.940 124.728 119.914 -0.209 0.000 2.709 1105 V HA 0.718 4.846 4.120 0.014 0.000 0.308 1105 V C -1.483 174.568 176.094 -0.072 0.000 1.062 1105 V CA -0.428 61.855 62.300 -0.029 0.000 0.901 1105 V CB 2.201 34.078 31.823 0.090 0.000 1.003 1105 V HN 0.541 nan 8.190 nan 0.000 0.425 1106 V N 7.151 127.094 119.914 0.049 0.000 2.588 1106 V HA 0.598 4.726 4.120 0.014 0.000 0.304 1106 V C -0.266 175.847 176.094 0.033 0.000 1.042 1106 V CA -0.687 61.574 62.300 -0.065 0.000 0.877 1106 V CB 1.930 33.691 31.823 -0.103 0.000 0.996 1106 V HN 0.812 nan 8.190 nan 0.000 0.425 1107 M N 4.299 123.836 119.600 -0.105 0.000 2.336 1107 M HA 0.586 5.074 4.480 0.014 0.000 0.342 1107 M C -1.291 175.014 176.300 0.007 0.000 1.128 1107 M CA -0.418 54.959 55.300 0.129 0.000 1.016 1107 M CB 1.477 34.084 32.600 0.012 0.000 1.665 1107 M HN 0.612 nan 8.290 nan 0.000 0.445 1108 Y N 0.127 120.619 120.300 0.321 0.000 2.446 1108 Y HA 0.415 4.973 4.550 0.013 0.000 0.345 1108 Y C 0.151 176.235 175.900 0.306 0.000 0.984 1108 Y CA -0.926 57.328 58.100 0.257 0.000 1.058 1108 Y CB 1.448 39.992 38.460 0.140 0.000 1.220 1108 Y HN 0.549 nan 8.280 nan 0.000 0.455 1109 E N 2.042 122.460 120.200 0.363 0.000 2.183 1109 E HA 0.468 4.826 4.350 0.014 0.000 0.250 1109 E C 0.531 177.191 176.600 0.101 0.000 0.901 1109 E CA 0.262 56.741 56.400 0.132 0.000 0.741 1109 E CB 0.223 30.001 29.700 0.131 0.000 1.182 1109 E HN 0.916 nan 8.360 nan 0.000 0.425 1110 G N 4.685 113.519 108.800 0.057 0.000 2.543 1110 G HA2 -0.361 3.607 3.960 0.014 0.000 0.286 1110 G HA3 -0.361 3.607 3.960 0.014 0.000 0.286 1110 G C 0.483 175.435 174.900 0.088 0.000 1.153 1110 G CA 0.368 45.491 45.100 0.038 0.000 0.968 1110 G HN 0.552 nan 8.290 nan 0.000 0.544 1111 K N 0.962 121.415 120.400 0.089 0.000 2.397 1111 K HA 0.212 4.540 4.320 0.014 0.000 0.202 1111 K C 0.422 177.133 176.600 0.185 0.000 1.022 1111 K CA 0.028 56.384 56.287 0.116 0.000 1.141 1111 K CB 0.478 33.013 32.500 0.059 0.000 0.857 1111 K HN 0.304 nan 8.250 nan 0.000 0.514 1112 K N 1.441 121.954 120.400 0.190 0.000 2.159 1112 K HA 0.353 4.681 4.320 0.014 0.000 0.266 1112 K C -0.280 176.422 176.600 0.170 0.000 0.975 1112 K CA -0.475 55.909 56.287 0.162 0.000 0.865 1112 K CB 1.779 34.352 32.500 0.123 0.000 1.087 1112 K HN -0.043 nan 8.250 nan 0.000 0.446 1113 I N 4.422 125.031 120.570 0.064 0.000 2.379 1113 I HA -0.006 4.173 4.170 0.014 0.000 0.290 1113 I C 1.179 177.284 176.117 -0.019 0.000 1.063 1113 I CA -0.145 61.085 61.300 -0.117 0.000 1.351 1113 I CB 0.766 38.673 38.000 -0.155 0.000 1.410 1113 I HN 0.561 nan 8.210 nan 0.000 0.505 1114 M N 4.937 124.544 119.600 0.012 0.000 2.552 1114 M HA 0.306 4.794 4.480 0.014 0.000 0.264 1114 M C 0.604 176.912 176.300 0.013 0.000 1.159 1114 M CA 0.576 55.951 55.300 0.125 0.000 1.176 1114 M CB -0.224 32.599 32.600 0.371 0.000 1.327 1114 M HN 0.645 nan 8.290 nan 0.000 0.481 1115 A N 0.019 122.773 122.820 -0.109 0.000 2.547 1115 A HA 0.593 4.921 4.320 0.014 0.000 0.297 1115 A C -1.683 175.797 177.584 -0.172 0.000 1.056 1115 A CA -0.643 51.315 52.037 -0.131 0.000 0.688 1115 A CB 1.786 20.631 19.000 -0.259 0.000 1.282 1115 A HN 0.157 nan 8.150 nan 0.000 0.400 1116 D N 0.790 121.100 120.400 -0.150 0.000 2.736 1116 D HA 0.371 5.019 4.640 0.014 0.000 0.243 1116 D C 1.015 176.994 176.300 -0.534 0.000 1.304 1116 D CA 0.402 54.241 54.000 -0.268 0.000 0.934 1116 D CB 2.081 42.770 40.800 -0.186 0.000 1.382 1116 D HN 0.462 nan 8.370 nan 0.000 0.571 1117 S N 2.134 117.290 115.700 -0.907 0.000 2.453 1117 S HA 0.285 4.763 4.470 0.014 0.000 0.231 1117 S C 1.272 175.193 174.600 -1.133 0.000 1.005 1117 S CA 0.846 57.946 58.200 -1.833 0.000 0.949 1117 S CB -0.419 61.937 63.200 -1.406 0.000 0.774 1117 S HN 1.047 nan 8.310 nan 0.000 0.510 1118 G N 1.296 109.746 108.800 -0.583 0.000 2.782 1118 G HA2 -0.121 3.847 3.960 0.014 0.000 0.228 1118 G HA3 -0.121 3.847 3.960 0.014 0.000 0.228 1118 G C -3.285 171.414 174.900 -0.334 0.000 1.372 1118 G CA -0.655 44.247 45.100 -0.330 0.000 0.862 1118 G HN 0.420 nan 8.290 nan 0.000 0.547 1119 P HA 0.487 nan 4.420 nan 0.000 0.271 1119 P C -0.155 176.973 177.300 -0.288 0.000 1.226 1119 P CA -0.136 62.852 63.100 -0.188 0.000 0.765 1119 P CB 0.630 32.459 31.700 0.215 0.000 0.835 1120 I N 4.272 124.491 120.570 -0.584 0.000 2.509 1120 I HA 0.346 4.524 4.170 0.014 0.000 0.293 1120 I C -0.529 175.305 176.117 -0.471 0.000 1.020 1120 I CA -0.978 60.109 61.300 -0.356 0.000 1.088 1120 I CB 1.436 39.240 38.000 -0.327 0.000 1.267 1120 I HN 0.337 nan 8.210 nan 0.000 0.430 1121 Y N 3.513 123.773 120.300 -0.066 0.000 2.331 1121 Y HA 0.509 5.067 4.550 0.014 0.000 0.334 1121 Y C -0.099 175.815 175.900 0.024 0.000 0.960 1121 Y CA -0.544 57.556 58.100 -0.000 0.000 1.130 1121 Y CB 1.764 40.253 38.460 0.048 0.000 1.164 1121 Y HN 0.440 nan 8.280 nan 0.000 0.458 1122 D N 2.724 123.224 120.400 0.166 0.000 2.937 1122 D HA 0.188 4.837 4.640 0.014 0.000 0.215 1122 D C -1.057 175.368 176.300 0.209 0.000 1.274 1122 D CA -0.559 53.536 54.000 0.159 0.000 0.869 1122 D CB 1.739 42.627 40.800 0.146 0.000 1.675 1122 D HN 0.616 nan 8.370 nan 0.000 0.538 1123 K N 2.151 122.653 120.400 0.170 0.000 2.699 1123 K HA 0.180 4.508 4.320 0.014 0.000 0.210 1123 K C 1.134 177.780 176.600 0.077 0.000 1.076 1123 K CA -0.202 56.188 56.287 0.172 0.000 1.109 1123 K CB 0.799 33.378 32.500 0.133 0.000 0.862 1123 K HN 0.322 nan 8.250 nan 0.000 0.470 1124 T N 0.254 114.795 114.554 -0.021 0.000 2.708 1124 T HA -0.116 4.243 4.350 0.014 0.000 0.266 1124 T C 0.291 174.671 174.700 -0.533 0.000 1.037 1124 T CA 1.409 63.259 62.100 -0.416 0.000 1.146 1124 T CB -0.115 68.269 68.868 -0.805 0.000 0.865 1124 T HN 0.209 nan 8.240 nan 0.000 0.435 1125 Y N -0.942 119.420 120.300 0.103 0.000 2.376 1125 Y HA 0.590 5.148 4.550 0.014 0.000 0.340 1125 Y C 0.652 176.731 175.900 0.299 0.000 0.965 1125 Y CA -1.324 56.831 58.100 0.093 0.000 1.078 1125 Y CB 1.584 39.978 38.460 -0.110 0.000 1.193 1125 Y HN -0.060 nan 8.280 nan 0.000 0.452 1126 A N 2.680 125.713 122.820 0.356 0.000 2.276 1126 A HA 0.563 4.891 4.320 0.014 0.000 0.212 1126 A C 0.964 178.723 177.584 0.292 0.000 1.230 1126 A CA 0.853 53.058 52.037 0.280 0.000 0.844 1126 A CB -0.797 18.309 19.000 0.177 0.000 0.860 1126 A HN 1.115 nan 8.150 nan 0.000 0.486 1127 G N -3.333 105.711 108.800 0.407 0.000 2.357 1127 G HA2 0.553 4.521 3.960 0.014 0.000 0.289 1127 G HA3 0.553 4.521 3.960 0.014 0.000 0.289 1127 G C -0.066 175.001 174.900 0.278 0.000 1.302 1127 G CA -0.016 45.313 45.100 0.382 0.000 0.936 1127 G HN 2.006 nan 8.290 nan 0.000 0.513 1128 G N -1.283 107.669 108.800 0.253 0.000 2.332 1128 G HA2 0.534 4.502 3.960 0.014 0.000 0.265 1128 G HA3 0.534 4.502 3.960 0.014 0.000 0.265 1128 G C -0.657 174.368 174.900 0.209 0.000 1.329 1128 G CA -0.076 45.110 45.100 0.144 0.000 0.949 1128 G HN 0.795 nan 8.290 nan 0.000 0.476 1129 R N -0.806 119.797 120.500 0.171 0.000 2.546 1129 R HA 0.729 5.078 4.340 0.014 0.000 0.266 1129 R C -0.248 176.153 176.300 0.169 0.000 1.086 1129 R CA -0.527 55.660 56.100 0.144 0.000 1.160 1129 R CB 0.647 30.972 30.300 0.042 0.000 1.138 1129 R HN 0.403 nan 8.270 nan 0.000 0.567 1130 L N -0.433 120.817 121.223 0.044 0.000 2.330 1130 L HA 0.739 5.087 4.340 0.014 0.000 0.271 1130 L C 0.474 177.408 176.870 0.107 0.000 1.013 1130 L CA -0.593 54.217 54.840 -0.050 0.000 0.816 1130 L CB 2.087 43.805 42.059 -0.568 0.000 1.287 1130 L HN 0.805 nan 8.230 nan 0.000 0.435 1131 G N 0.910 109.846 108.800 0.227 0.000 2.548 1131 G HA2 0.590 4.559 3.960 0.014 0.000 0.301 1131 G HA3 0.590 4.559 3.960 0.014 0.000 0.301 1131 G C -1.854 173.229 174.900 0.305 0.000 1.349 1131 G CA -0.766 44.477 45.100 0.239 0.000 0.792 1131 G HN 0.347 nan 8.290 nan 0.000 0.481 1132 L N -0.073 121.203 121.223 0.088 0.000 2.334 1132 L HA 0.745 5.093 4.340 0.014 0.000 0.273 1132 L C -0.990 175.939 176.870 0.098 0.000 1.013 1132 L CA -0.849 53.951 54.840 -0.068 0.000 0.816 1132 L CB 2.044 43.701 42.059 -0.669 0.000 1.278 1132 L HN 0.498 nan 8.230 nan 0.000 0.431 1133 F N 2.285 122.276 119.950 0.068 0.000 2.532 1133 F HA 0.793 5.329 4.527 0.014 0.000 0.321 1133 F C -1.050 174.933 175.800 0.304 0.000 1.089 1133 F CA -0.660 57.429 58.000 0.148 0.000 0.926 1133 F CB 1.797 40.844 39.000 0.078 0.000 1.168 1133 F HN 0.082 nan 8.300 nan 0.000 0.459 1134 V N 6.637 126.132 119.914 -0.697 0.000 2.932 1134 V HA 0.484 4.612 4.120 0.014 0.000 0.307 1134 V C -1.653 174.080 176.094 -0.601 0.000 1.147 1134 V CA -0.896 61.150 62.300 -0.424 0.000 0.951 1134 V CB 2.382 34.162 31.823 -0.072 0.000 1.031 1134 V HN 0.727 nan 8.190 nan 0.000 0.426 1135 F N 4.199 123.944 119.950 -0.341 0.000 3.051 1135 F HA 0.382 4.918 4.527 0.014 0.000 0.363 1135 F C 0.490 176.467 175.800 0.296 0.000 1.257 1135 F CA 0.080 58.073 58.000 -0.011 0.000 1.126 1135 F CB 1.473 40.528 39.000 0.092 0.000 1.476 1135 F HN 0.625 nan 8.300 nan 0.000 0.576 1136 S N 3.264 119.391 115.700 0.711 0.000 3.635 1136 S HA -0.278 4.201 4.470 0.014 0.000 0.328 1136 S C -0.665 174.123 174.600 0.312 0.000 1.135 1136 S CA 1.203 59.728 58.200 0.541 0.000 0.942 1136 S CB -0.908 62.752 63.200 0.768 0.000 0.930 1136 S HN 0.776 nan 8.310 nan 0.000 0.512 1137 Q N 1.586 121.502 119.800 0.192 0.000 2.292 1137 Q HA 0.513 4.861 4.340 0.014 0.000 0.270 1137 Q C -0.399 175.603 176.000 0.004 0.000 1.024 1137 Q CA -0.599 55.263 55.803 0.098 0.000 0.768 1137 Q CB 1.313 30.095 28.738 0.073 0.000 1.250 1137 Q HN 0.678 nan 8.270 nan 0.000 0.447 1138 E N 3.737 123.936 120.200 -0.001 0.000 2.318 1138 E HA 0.344 4.703 4.350 0.014 0.000 0.265 1138 E C -0.376 176.199 176.600 -0.043 0.000 1.069 1138 E CA -0.681 55.696 56.400 -0.038 0.000 0.893 1138 E CB 0.539 30.230 29.700 -0.014 0.000 1.076 1138 E HN 0.577 nan 8.360 nan 0.000 0.414 1139 M N -0.080 119.501 119.600 -0.032 0.000 2.297 1139 M HA -0.136 4.353 4.480 0.014 0.000 0.200 1139 M C -1.180 175.206 176.300 0.143 0.000 0.414 1139 M CA 0.368 55.724 55.300 0.092 0.000 0.449 1139 M CB -2.423 30.276 32.600 0.165 0.000 1.436 1139 M HN 0.415 nan 8.290 nan 0.000 0.912 1140 V N 1.463 121.358 119.914 -0.031 0.000 2.385 1140 V HA 0.384 4.512 4.120 0.014 0.000 0.269 1140 V C 0.230 176.312 176.094 -0.020 0.000 1.043 1140 V CA -0.285 61.964 62.300 -0.084 0.000 0.906 1140 V CB 0.933 32.604 31.823 -0.253 0.000 0.995 1140 V HN 0.273 nan 8.190 nan 0.000 0.467 1141 F N 5.304 125.192 119.950 -0.103 0.000 2.385 1141 F HA 0.607 5.143 4.527 0.015 0.000 0.360 1141 F C -0.054 175.749 175.800 0.004 0.000 1.122 1141 F CA -0.891 57.131 58.000 0.036 0.000 1.090 1141 F CB 0.855 39.932 39.000 0.128 0.000 1.150 1141 F HN 0.290 nan 8.300 nan 0.000 0.472 1142 F N 1.780 121.930 119.950 0.334 0.000 2.425 1142 F HA 0.682 5.216 4.527 0.013 0.000 0.331 1142 F C 0.295 176.224 175.800 0.215 0.000 1.085 1142 F CA -0.363 57.839 58.000 0.335 0.000 1.028 1142 F CB 1.931 41.133 39.000 0.336 0.000 1.177 1142 F HN 0.458 nan 8.300 nan 0.000 0.487 1143 S N 0.030 115.932 115.700 0.336 0.000 2.611 1143 S HA 0.402 4.881 4.470 0.014 0.000 0.268 1143 S C -1.000 173.635 174.600 0.058 0.000 1.156 1143 S CA -1.067 57.239 58.200 0.176 0.000 0.817 1143 S CB 1.381 64.661 63.200 0.133 0.000 1.122 1143 S HN 0.729 nan 8.310 nan 0.000 0.466 1144 D N 0.040 120.461 120.400 0.034 0.000 2.697 1144 D HA -0.139 4.510 4.640 0.014 0.000 0.238 1144 D C -0.645 175.608 176.300 -0.079 0.000 1.152 1144 D CA 0.755 54.739 54.000 -0.026 0.000 0.666 1144 D CB -1.535 39.223 40.800 -0.069 0.000 1.037 1144 D HN 0.627 nan 8.370 nan 0.000 0.423 1145 L N 0.524 121.743 121.223 -0.007 0.000 2.349 1145 L HA 0.404 4.752 4.340 0.014 0.000 0.275 1145 L C 1.033 177.970 176.870 0.111 0.000 1.115 1145 L CA 0.025 54.873 54.840 0.013 0.000 0.820 1145 L CB 1.033 43.089 42.059 -0.004 0.000 1.135 1145 L HN 0.008 nan 8.230 nan 0.000 0.445 1146 K N 3.222 123.700 120.400 0.130 0.000 2.502 1146 K HA 0.639 4.967 4.320 0.014 0.000 0.257 1146 K C -1.729 175.038 176.600 0.278 0.000 0.938 1146 K CA -0.851 55.479 56.287 0.073 0.000 0.819 1146 K CB 2.835 35.318 32.500 -0.027 0.000 1.333 1146 K HN 0.438 nan 8.250 nan 0.000 0.434 1147 Y N -1.570 118.856 120.300 0.211 0.000 2.581 1147 Y HA 0.568 5.126 4.550 0.013 0.000 0.337 1147 Y C -1.350 174.596 175.900 0.077 0.000 1.108 1147 Y CA -1.099 57.075 58.100 0.124 0.000 1.033 1147 Y CB 1.614 40.057 38.460 -0.027 0.000 1.318 1147 Y HN 0.492 nan 8.280 nan 0.000 0.459 1148 E N 1.536 121.901 120.200 0.275 0.000 2.308 1148 E HA 0.515 4.874 4.350 0.014 0.000 0.275 1148 E C -1.387 175.329 176.600 0.192 0.000 0.890 1148 E CA -0.959 55.578 56.400 0.227 0.000 0.754 1148 E CB 2.443 32.219 29.700 0.128 0.000 1.207 1148 E HN 0.794 nan 8.360 nan 0.000 0.426 1149 c N 1.660 120.407 118.600 0.245 0.000 2.657 1149 c HA 0.275 4.853 4.570 0.014 0.000 0.404 1149 c C 1.078 175.246 174.090 0.130 0.000 1.291 1149 c CA -0.314 56.152 56.329 0.228 0.000 2.218 1149 c CB -0.297 42.361 42.510 0.247 0.000 2.687 1149 c HN 0.616 nan 8.230 nan 0.000 0.634 1150 R N 1.282 121.844 120.500 0.104 0.000 2.690 1150 R HA 0.185 4.534 4.340 0.014 0.000 0.419 1150 R C -0.886 175.440 176.300 0.043 0.000 1.090 1150 R CA -0.153 55.981 56.100 0.057 0.000 1.064 1150 R CB 0.044 30.370 30.300 0.043 0.000 1.391 1150 R HN 0.751 nan 8.270 nan 0.000 0.586 1151 D N 2.356 122.790 120.400 0.057 0.000 2.264 1151 D HA 0.249 4.897 4.640 0.014 0.000 0.249 1151 D C -1.419 174.889 176.300 0.013 0.000 1.070 1151 D CA -1.109 52.917 54.000 0.044 0.000 0.912 1151 D CB 1.257 42.098 40.800 0.069 0.000 1.193 1151 D HN 0.026 nan 8.370 nan 0.000 0.427 1152 P HA 0.000 nan 4.420 nan 0.000 0.216 1152 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1152 P CB 0.000 31.704 31.700 0.007 0.000 0.726