REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cpb_1_B DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LXXXXXGQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LXXXATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVITEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFGX XXXXXXXXXX XXXXXXXLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQ 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 820 L HA 0.000 nan 4.340 nan 0.000 0.249 820 L C 0.000 176.899 176.870 0.049 0.000 1.165 820 L CA 0.000 54.846 54.840 0.009 0.000 0.813 820 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 821 P HA 0.412 nan 4.420 nan 0.000 0.284 821 P C -1.824 175.587 177.300 0.185 0.000 1.287 821 P CA -0.555 62.614 63.100 0.115 0.000 0.824 821 P CB 1.189 32.948 31.700 0.097 0.000 1.180 822 Y N 0.078 120.419 120.300 0.069 0.000 2.326 822 Y HA 0.269 4.886 4.550 0.111 0.000 0.331 822 Y C -0.574 175.415 175.900 0.147 0.000 0.962 822 Y CA -0.801 57.359 58.100 0.099 0.000 1.167 822 Y CB 1.045 39.546 38.460 0.068 0.000 1.148 822 Y HN 0.236 nan 8.280 nan 0.000 0.463 823 D N 5.297 125.583 120.400 -0.190 0.000 2.494 823 D HA 0.240 4.947 4.640 0.111 0.000 0.217 823 D C 0.773 176.888 176.300 -0.307 0.000 1.153 823 D CA 0.399 54.322 54.000 -0.128 0.000 0.954 823 D CB 1.087 41.887 40.800 -0.001 0.000 1.034 823 D HN 0.826 nan 8.370 nan 0.000 0.518 824 A N 2.536 125.222 122.820 -0.224 0.000 2.067 824 A HA -0.158 4.228 4.320 0.111 0.000 0.219 824 A C 2.170 179.733 177.584 -0.035 0.000 1.158 824 A CA 1.520 53.509 52.037 -0.080 0.000 0.661 824 A CB -0.267 18.848 19.000 0.192 0.000 0.801 824 A HN 0.561 nan 8.150 nan 0.000 0.452 825 S N -0.477 115.187 115.700 -0.061 0.000 2.423 825 S HA -0.138 4.399 4.470 0.111 0.000 0.231 825 S C 1.810 176.329 174.600 -0.136 0.000 1.014 825 S CA 1.535 59.695 58.200 -0.067 0.000 0.965 825 S CB -0.142 63.022 63.200 -0.060 0.000 0.785 825 S HN 0.644 nan 8.310 nan 0.000 0.495 826 K N -0.582 119.671 120.400 -0.244 0.000 2.214 826 K HA 0.168 4.555 4.320 0.111 0.000 0.201 826 K C 1.223 177.506 176.600 -0.527 0.000 1.049 826 K CA 0.493 56.490 56.287 -0.484 0.000 0.978 826 K CB 0.008 32.065 32.500 -0.739 0.000 0.842 826 K HN 0.535 nan 8.250 nan 0.000 0.474 827 W N 1.254 122.467 121.300 -0.144 0.000 2.993 827 W HA 0.209 4.935 4.660 0.111 0.000 0.290 827 W C 0.099 176.668 176.519 0.084 0.000 1.203 827 W CA -0.716 56.582 57.345 -0.079 0.000 1.582 827 W CB 0.540 29.886 29.460 -0.191 0.000 1.033 827 W HN -0.021 nan 8.180 nan 0.000 0.594 828 E N 1.286 121.659 120.200 0.290 0.000 2.344 828 E HA 0.123 4.540 4.350 0.111 0.000 0.270 828 E C -1.267 175.534 176.600 0.335 0.000 1.021 828 E CA -0.054 56.557 56.400 0.352 0.000 0.887 828 E CB 0.207 30.083 29.700 0.293 0.000 0.997 828 E HN -0.070 nan 8.360 nan 0.000 0.429 829 F N 5.861 125.903 119.950 0.153 0.000 2.518 829 F HA 0.474 5.068 4.527 0.111 0.000 0.323 829 F C -2.297 173.557 175.800 0.090 0.000 1.129 829 F CA -2.748 55.316 58.000 0.108 0.000 0.920 829 F CB 1.572 40.639 39.000 0.111 0.000 1.160 829 F HN 0.416 nan 8.300 nan 0.000 0.440 830 P HA 0.156 nan 4.420 nan 0.000 0.262 830 P C 0.288 177.412 177.300 -0.293 0.000 1.182 830 P CA 0.225 63.114 63.100 -0.353 0.000 0.761 830 P CB 0.647 32.105 31.700 -0.402 0.000 0.795 831 R N 2.175 122.618 120.500 -0.096 0.000 2.148 831 R HA -0.120 4.286 4.340 0.111 0.000 0.227 831 R C 1.073 177.367 176.300 -0.011 0.000 1.103 831 R CA 1.646 57.740 56.100 -0.011 0.000 0.983 831 R CB -0.268 30.038 30.300 0.011 0.000 0.874 831 R HN 0.623 nan 8.270 nan 0.000 0.451 832 D N -0.663 119.703 120.400 -0.056 0.000 2.340 832 D HA -0.060 4.647 4.640 0.111 0.000 0.220 832 D C 0.949 177.228 176.300 -0.034 0.000 1.039 832 D CA 0.290 54.269 54.000 -0.036 0.000 0.866 832 D CB -0.010 40.760 40.800 -0.050 0.000 0.913 832 D HN 0.014 nan 8.370 nan 0.000 0.523 833 R N -0.535 119.922 120.500 -0.071 0.000 2.426 833 R HA 0.322 4.728 4.340 0.111 0.000 0.263 833 R C -0.566 175.937 176.300 0.339 0.000 0.961 833 R CA -0.329 55.794 56.100 0.039 0.000 1.086 833 R CB 0.232 30.399 30.300 -0.222 0.000 1.186 833 R HN 0.079 nan 8.270 nan 0.000 0.537 834 L N 0.658 122.039 121.223 0.264 0.000 2.406 834 L HA 0.332 4.739 4.340 0.111 0.000 0.272 834 L C -1.062 175.933 176.870 0.207 0.000 0.980 834 L CA -0.430 54.591 54.840 0.301 0.000 0.831 834 L CB 1.670 43.900 42.059 0.286 0.000 1.253 834 L HN -0.208 nan 8.230 nan 0.000 0.406 835 K N 5.711 126.234 120.400 0.205 0.000 2.389 835 K HA 0.496 4.882 4.320 0.111 0.000 0.261 835 K C -1.147 175.497 176.600 0.074 0.000 1.014 835 K CA -0.598 55.778 56.287 0.148 0.000 0.920 835 K CB 0.992 33.619 32.500 0.211 0.000 1.149 835 K HN 0.555 nan 8.250 nan 0.000 0.444 836 L N 2.464 123.721 121.223 0.057 0.000 2.367 836 L HA 0.279 4.686 4.340 0.111 0.000 0.275 836 L C 1.021 177.900 176.870 0.015 0.000 1.129 836 L CA -0.180 54.679 54.840 0.031 0.000 0.839 836 L CB 0.956 43.036 42.059 0.034 0.000 1.133 836 L HN 0.742 nan 8.230 nan 0.000 0.453 837 G N 2.428 111.225 108.800 -0.005 0.000 3.234 837 G HA2 0.385 4.411 3.960 0.111 0.000 0.159 837 G HA3 0.385 4.411 3.960 0.111 0.000 0.159 837 G C -0.841 174.054 174.900 -0.009 0.000 1.175 837 G CA -0.723 44.369 45.100 -0.014 0.000 0.900 837 G HN 0.618 nan 8.290 nan 0.000 0.621 838 K N 1.134 121.525 120.400 -0.016 0.000 2.355 838 K HA 0.384 4.771 4.320 0.111 0.000 0.270 838 K C -2.448 174.159 176.600 0.012 0.000 1.003 838 K CA -0.831 55.456 56.287 -0.001 0.000 0.957 838 K CB 0.880 33.379 32.500 -0.002 0.000 0.939 838 K HN 0.193 nan 8.250 nan 0.000 0.482 839 P HA 0.254 nan 4.420 nan 0.000 0.279 839 P C -0.792 176.543 177.300 0.057 0.000 1.276 839 P CA -0.595 62.529 63.100 0.041 0.000 0.801 839 P CB 0.829 32.550 31.700 0.035 0.000 1.127 847 Q N 0.240 120.064 119.800 0.040 0.000 2.321 847 Q HA 0.606 5.013 4.340 0.111 0.000 0.270 847 Q C -1.381 174.654 176.000 0.059 0.000 1.032 847 Q CA -0.566 55.267 55.803 0.051 0.000 0.784 847 Q CB 3.277 32.039 28.738 0.039 0.000 1.264 847 Q HN 0.249 nan 8.270 nan 0.000 0.448 848 V N 4.864 124.832 119.914 0.090 0.000 2.350 848 V HA 0.481 4.668 4.120 0.111 0.000 0.276 848 V C -0.219 175.931 176.094 0.093 0.000 1.028 848 V CA -0.298 62.062 62.300 0.101 0.000 0.860 848 V CB 0.904 32.833 31.823 0.177 0.000 0.990 848 V HN 0.641 nan 8.190 nan 0.000 0.453 849 I N 3.308 123.919 120.570 0.069 0.000 2.569 849 I HA 0.416 4.652 4.170 0.111 0.000 0.296 849 I C 0.151 176.289 176.117 0.036 0.000 1.028 849 I CA -0.566 60.765 61.300 0.051 0.000 1.082 849 I CB 2.374 40.395 38.000 0.034 0.000 1.264 849 I HN 0.605 nan 8.210 nan 0.000 0.429 850 E N 4.277 124.480 120.200 0.005 0.000 2.338 850 E HA 0.617 5.033 4.350 0.111 0.000 0.272 850 E C -1.083 175.459 176.600 -0.095 0.000 1.029 850 E CA -0.330 56.018 56.400 -0.086 0.000 0.872 850 E CB 1.078 30.676 29.700 -0.169 0.000 1.015 850 E HN 0.678 nan 8.360 nan 0.000 0.417 851 A N 4.181 126.923 122.820 -0.130 0.000 2.572 851 A HA 0.388 4.775 4.320 0.111 0.000 0.295 851 A C -1.548 175.951 177.584 -0.141 0.000 1.072 851 A CA -0.913 51.072 52.037 -0.087 0.000 0.691 851 A CB 1.579 20.570 19.000 -0.016 0.000 1.291 851 A HN 0.635 nan 8.150 nan 0.000 0.404 852 D N 1.485 121.815 120.400 -0.117 0.000 2.274 852 D HA 0.549 5.255 4.640 0.111 0.000 0.239 852 D C -0.059 176.123 176.300 -0.197 0.000 1.104 852 D CA 0.478 54.337 54.000 -0.234 0.000 0.840 852 D CB 1.682 42.309 40.800 -0.288 0.000 1.100 852 D HN 0.739 nan 8.370 nan 0.000 0.477 853 A N 2.813 125.491 122.820 -0.238 0.000 2.292 853 A HA 0.564 4.951 4.320 0.111 0.000 0.319 853 A C -0.776 176.712 177.584 -0.160 0.000 1.206 853 A CA -0.620 51.390 52.037 -0.045 0.000 0.835 853 A CB 0.233 19.144 19.000 -0.148 0.000 1.164 853 A HN 0.443 nan 8.150 nan 0.000 0.505 854 F N 2.003 122.106 119.950 0.256 0.000 2.303 854 F HA 0.506 5.099 4.527 0.111 0.000 0.368 854 F C 1.274 177.225 175.800 0.252 0.000 1.105 854 F CA 0.620 58.727 58.000 0.178 0.000 1.153 854 F CB 1.315 40.380 39.000 0.108 0.000 1.362 854 F HN 0.966 nan 8.300 nan 0.000 0.511 855 G N 3.134 112.096 108.800 0.270 0.000 2.248 855 G HA2 -0.308 3.719 3.960 0.111 0.000 0.252 855 G HA3 -0.308 3.719 3.960 0.111 0.000 0.252 855 G C 0.715 175.765 174.900 0.250 0.000 1.085 855 G CA 0.205 45.442 45.100 0.229 0.000 0.845 855 G HN 0.744 nan 8.290 nan 0.000 0.494 856 I N -0.028 120.554 120.570 0.021 0.000 2.761 856 I HA 0.164 4.401 4.170 0.111 0.000 0.261 856 I C 1.299 177.339 176.117 -0.128 0.000 1.198 856 I CA 1.420 62.547 61.300 -0.288 0.000 1.482 856 I CB 0.124 37.725 38.000 -0.665 0.000 1.100 856 I HN 0.554 nan 8.210 nan 0.000 0.445 857 D N -1.835 118.527 120.400 -0.064 0.000 2.654 857 D HA 0.197 4.904 4.640 0.111 0.000 0.255 857 D C 0.480 176.767 176.300 -0.021 0.000 1.101 857 D CA -0.670 53.299 54.000 -0.052 0.000 1.116 857 D CB 0.501 41.264 40.800 -0.062 0.000 1.348 857 D HN -0.219 nan 8.370 nan 0.000 0.609 858 K N -1.210 119.171 120.400 -0.032 0.000 2.486 858 K HA 0.004 4.390 4.320 0.111 0.000 0.194 858 K C 1.376 177.970 176.600 -0.010 0.000 1.033 858 K CA 0.977 57.251 56.287 -0.021 0.000 1.004 858 K CB -0.184 32.294 32.500 -0.036 0.000 0.798 858 K HN 0.620 nan 8.250 nan 0.000 0.495 859 T N -2.089 112.458 114.554 -0.011 0.000 3.085 859 T HA 0.107 4.523 4.350 0.111 0.000 0.263 859 T C 1.233 175.941 174.700 0.012 0.000 1.127 859 T CA 0.476 62.573 62.100 -0.004 0.000 1.103 859 T CB -0.110 68.751 68.868 -0.011 0.000 0.921 859 T HN 0.162 nan 8.240 nan 0.000 0.510 860 A N 1.002 123.837 122.820 0.026 0.000 2.816 860 A HA -0.164 4.223 4.320 0.111 0.000 0.270 860 A C 0.845 178.469 177.584 0.067 0.000 1.413 860 A CA 1.235 53.305 52.037 0.055 0.000 0.866 860 A CB -2.797 16.232 19.000 0.049 0.000 1.032 860 A HN 1.209 nan 8.150 nan 0.000 0.642 861 T N -3.135 111.441 114.554 0.037 0.000 2.912 861 T HA 0.550 4.966 4.350 0.111 0.000 0.280 861 T C 0.545 175.238 174.700 -0.012 0.000 0.989 861 T CA -0.269 61.846 62.100 0.025 0.000 0.995 861 T CB 1.494 70.359 68.868 -0.004 0.000 1.077 861 T HN 1.320 nan 8.240 nan 0.000 0.531 862 C N 1.444 120.704 119.300 -0.066 0.000 2.644 862 C HA 0.645 5.172 4.460 0.111 0.000 0.417 862 C C 0.468 175.320 174.990 -0.230 0.000 1.304 862 C CA -0.328 58.515 59.018 -0.292 0.000 2.035 862 C CB -0.798 26.718 27.740 -0.375 0.000 2.673 862 C HN 1.035 nan 8.230 nan 0.000 0.602 863 R N 3.262 123.595 120.500 -0.278 0.000 2.564 863 R HA 0.386 4.792 4.340 0.111 0.000 0.284 863 R C -0.780 175.395 176.300 -0.209 0.000 1.031 863 R CA -0.279 55.710 56.100 -0.185 0.000 0.904 863 R CB 1.447 31.665 30.300 -0.136 0.000 1.199 863 R HN 0.754 nan 8.270 nan 0.000 0.443 864 T N 3.893 118.341 114.554 -0.176 0.000 2.814 864 T HA 0.337 4.753 4.350 0.111 0.000 0.297 864 T C -0.143 174.474 174.700 -0.137 0.000 0.956 864 T CA -0.237 61.719 62.100 -0.240 0.000 1.123 864 T CB 0.685 69.337 68.868 -0.360 0.000 0.902 864 T HN 0.411 nan 8.240 nan 0.000 0.528 865 V N 0.208 120.032 119.914 -0.150 0.000 3.102 865 V HA 0.995 5.181 4.120 0.111 0.000 0.312 865 V C -0.502 175.598 176.094 0.010 0.000 1.135 865 V CA -1.666 60.615 62.300 -0.031 0.000 1.022 865 V CB 1.780 33.559 31.823 -0.073 0.000 1.056 865 V HN 0.934 nan 8.190 nan 0.000 0.436 866 A N 1.908 124.782 122.820 0.089 0.000 2.292 866 A HA 0.846 5.233 4.320 0.111 0.000 0.319 866 A C -0.597 177.010 177.584 0.038 0.000 1.206 866 A CA -0.625 51.472 52.037 0.100 0.000 0.835 866 A CB 1.196 20.281 19.000 0.142 0.000 1.164 866 A HN 1.365 nan 8.150 nan 0.000 0.505 867 V N 3.195 123.130 119.914 0.035 0.000 2.444 867 V HA 0.377 4.564 4.120 0.111 0.000 0.294 867 V C 0.057 176.165 176.094 0.024 0.000 1.022 867 V CA -0.637 61.679 62.300 0.026 0.000 0.850 867 V CB 1.554 33.398 31.823 0.035 0.000 0.992 867 V HN 0.919 nan 8.190 nan 0.000 0.426 868 K N 6.781 127.185 120.400 0.006 0.000 2.213 868 K HA 0.818 5.205 4.320 0.111 0.000 0.270 868 K C -0.549 176.050 176.600 -0.002 0.000 1.002 868 K CA -0.512 55.775 56.287 -0.001 0.000 0.868 868 K CB 1.094 33.575 32.500 -0.033 0.000 1.093 868 K HN 0.851 nan 8.250 nan 0.000 0.454 869 M N 2.660 122.266 119.600 0.009 0.000 2.664 869 M HA 0.429 4.975 4.480 0.111 0.000 0.279 869 M C -1.543 174.764 176.300 0.012 0.000 1.275 869 M CA -1.110 54.195 55.300 0.008 0.000 0.829 869 M CB 1.320 33.931 32.600 0.019 0.000 1.727 869 M HN 0.326 nan 8.290 nan 0.000 0.459 875 T N 0.253 114.850 114.554 0.072 0.000 2.910 875 T HA 0.341 4.757 4.350 0.111 0.000 0.293 875 T C 1.143 175.935 174.700 0.153 0.000 1.015 875 T CA 0.160 62.330 62.100 0.118 0.000 1.094 875 T CB 0.651 69.569 68.868 0.083 0.000 0.968 875 T HN 0.342 nan 8.240 nan 0.000 0.521 876 H N 0.962 120.043 119.070 0.018 0.000 2.387 876 H HA -0.064 4.559 4.556 0.111 0.000 0.299 876 H C 2.464 177.837 175.328 0.076 0.000 1.099 876 H CA 1.802 57.871 56.048 0.035 0.000 1.315 876 H CB -0.169 29.592 29.762 -0.002 0.000 1.380 876 H HN 0.549 nan 8.280 nan 0.000 0.513 877 S N 0.009 115.811 115.700 0.169 0.000 2.370 877 S HA -0.201 4.336 4.470 0.111 0.000 0.226 877 S C 1.924 176.564 174.600 0.066 0.000 1.033 877 S CA 1.640 59.896 58.200 0.094 0.000 1.011 877 S CB -0.044 63.192 63.200 0.060 0.000 0.852 877 S HN 0.538 nan 8.310 nan 0.000 0.457 878 E N -0.743 119.499 120.200 0.069 0.000 2.106 878 E HA -0.142 4.275 4.350 0.111 0.000 0.192 878 E C 1.930 178.549 176.600 0.032 0.000 0.984 878 E CA 1.238 57.662 56.400 0.039 0.000 0.806 878 E CB -0.246 29.478 29.700 0.040 0.000 0.750 878 E HN 0.767 nan 8.360 nan 0.000 0.458 879 H N 0.960 120.007 119.070 -0.040 0.000 2.321 879 H HA -0.001 4.622 4.556 0.111 0.000 0.300 879 H C 1.947 177.235 175.328 -0.067 0.000 1.087 879 H CA 1.708 57.711 56.048 -0.076 0.000 1.319 879 H CB 0.235 29.911 29.762 -0.144 0.000 1.379 879 H HN -0.077 nan 8.280 nan 0.000 0.501 880 R N -0.139 120.371 120.500 0.017 0.000 2.115 880 R HA -0.025 4.382 4.340 0.111 0.000 0.230 880 R C 2.526 178.776 176.300 -0.084 0.000 1.111 880 R CA 0.819 56.898 56.100 -0.035 0.000 0.976 880 R CB -0.201 30.132 30.300 0.054 0.000 0.870 880 R HN 0.420 nan 8.270 nan 0.000 0.445 881 A N 1.166 123.950 122.820 -0.060 0.000 1.930 881 A HA -0.139 4.247 4.320 0.111 0.000 0.217 881 A C 2.035 179.556 177.584 -0.105 0.000 1.175 881 A CA 0.949 52.945 52.037 -0.069 0.000 0.627 881 A CB -0.317 18.657 19.000 -0.044 0.000 0.815 881 A HN 0.201 nan 8.150 nan 0.000 0.443 882 L N -1.134 120.008 121.223 -0.134 0.000 2.109 882 L HA -0.035 4.371 4.340 0.111 0.000 0.207 882 L C 2.292 179.043 176.870 -0.199 0.000 1.086 882 L CA 1.662 56.408 54.840 -0.157 0.000 0.760 882 L CB -0.505 41.460 42.059 -0.157 0.000 0.910 882 L HN 0.272 nan 8.230 nan 0.000 0.437 883 M N -1.134 118.300 119.600 -0.275 0.000 2.159 883 M HA -0.151 4.396 4.480 0.111 0.000 0.263 883 M C 2.318 178.524 176.300 -0.157 0.000 1.063 883 M CA 1.383 56.529 55.300 -0.257 0.000 1.110 883 M CB -0.984 31.427 32.600 -0.313 0.000 1.374 883 M HN 0.286 nan 8.290 nan 0.000 0.411 884 S N 0.205 115.827 115.700 -0.130 0.000 2.356 884 S HA -0.141 4.395 4.470 0.111 0.000 0.223 884 S C 1.724 176.264 174.600 -0.101 0.000 1.032 884 S CA 1.085 59.226 58.200 -0.098 0.000 1.005 884 S CB -0.256 62.892 63.200 -0.086 0.000 0.867 884 S HN 0.500 nan 8.310 nan 0.000 0.449 885 E N 0.555 120.687 120.200 -0.114 0.000 2.097 885 E HA -0.203 4.213 4.350 0.111 0.000 0.196 885 E C 2.065 178.592 176.600 -0.122 0.000 1.000 885 E CA 1.125 57.454 56.400 -0.117 0.000 0.804 885 E CB -0.271 29.356 29.700 -0.123 0.000 0.740 885 E HN 0.255 nan 8.360 nan 0.000 0.454 886 L N 1.650 122.796 121.223 -0.129 0.000 1.976 886 L HA -0.199 4.207 4.340 0.111 0.000 0.209 886 L C 1.952 178.740 176.870 -0.137 0.000 1.071 886 L CA 1.941 56.697 54.840 -0.140 0.000 0.746 886 L CB -0.305 41.680 42.059 -0.122 0.000 0.890 886 L HN -0.100 nan 8.230 nan 0.000 0.432 887 K N -0.511 119.838 120.400 -0.085 0.000 2.057 887 K HA -0.149 4.238 4.320 0.111 0.000 0.207 887 K C 2.121 178.704 176.600 -0.030 0.000 1.049 887 K CA 1.923 58.183 56.287 -0.045 0.000 0.931 887 K CB -0.349 32.136 32.500 -0.025 0.000 0.714 887 K HN 0.362 nan 8.250 nan 0.000 0.440 888 I N 1.143 121.688 120.570 -0.042 0.000 2.226 888 I HA -0.299 3.938 4.170 0.111 0.000 0.245 888 I C 2.191 178.310 176.117 0.004 0.000 1.100 888 I CA 1.180 62.479 61.300 -0.002 0.000 1.374 888 I CB -0.206 37.770 38.000 -0.039 0.000 1.057 888 I HN 0.138 nan 8.210 nan 0.000 0.413 889 L N 0.225 121.406 121.223 -0.071 0.000 2.083 889 L HA -0.214 4.192 4.340 0.111 0.000 0.209 889 L C 2.456 179.248 176.870 -0.130 0.000 1.083 889 L CA 1.419 56.199 54.840 -0.101 0.000 0.752 889 L CB -0.329 41.632 42.059 -0.164 0.000 0.899 889 L HN 0.214 nan 8.230 nan 0.000 0.433 890 I N -1.095 119.357 120.570 -0.198 0.000 2.202 890 I HA -0.331 3.906 4.170 0.111 0.000 0.242 890 I C 2.614 178.753 176.117 0.037 0.000 1.091 890 I CA 1.417 62.614 61.300 -0.173 0.000 1.368 890 I CB -0.519 37.338 38.000 -0.238 0.000 1.058 890 I HN 0.298 nan 8.210 nan 0.000 0.410 891 H N 1.435 120.489 119.070 -0.027 0.000 2.319 891 H HA -0.177 4.445 4.556 0.111 0.000 0.299 891 H C 2.131 177.463 175.328 0.007 0.000 1.092 891 H CA 1.995 58.042 56.048 -0.001 0.000 1.302 891 H CB -0.216 29.531 29.762 -0.024 0.000 1.373 891 H HN 0.229 nan 8.280 nan 0.000 0.497 892 I N 0.022 120.516 120.570 -0.128 0.000 2.208 892 I HA -0.121 4.116 4.170 0.111 0.000 0.245 892 I C 1.575 177.718 176.117 0.042 0.000 1.097 892 I CA 1.039 62.251 61.300 -0.146 0.000 1.363 892 I CB -0.653 37.353 38.000 0.011 0.000 1.051 892 I HN 0.701 nan 8.210 nan 0.000 0.413 893 G N -0.439 108.438 108.800 0.128 0.000 2.760 893 G HA2 -0.316 3.710 3.960 0.111 0.000 0.246 893 G HA3 -0.316 3.710 3.960 0.111 0.000 0.246 893 G C -0.380 174.707 174.900 0.311 0.000 1.359 893 G CA -0.058 45.189 45.100 0.245 0.000 0.861 893 G HN 0.567 nan 8.290 nan 0.000 0.541 894 H N 0.742 119.907 119.070 0.160 0.000 2.652 894 H HA 0.682 5.305 4.556 0.112 0.000 0.349 894 H C 0.159 175.378 175.328 -0.182 0.000 1.099 894 H CA 0.614 56.679 56.048 0.029 0.000 1.417 894 H CB 0.640 30.409 29.762 0.012 0.000 1.457 894 H HN 0.811 nan 8.280 nan 0.000 0.568 895 H N 4.672 123.071 119.070 -1.117 0.000 3.038 895 H HA 0.040 4.662 4.556 0.111 0.000 0.362 895 H C 0.051 174.807 175.328 -0.953 0.000 1.167 895 H CA -0.690 54.620 56.048 -1.230 0.000 1.197 895 H CB 1.477 30.355 29.762 -1.473 0.000 1.840 895 H HN 0.695 nan 8.280 nan 0.000 0.540 896 L N 3.879 124.558 121.223 -0.908 0.000 2.127 896 L HA -0.116 4.291 4.340 0.111 0.000 0.211 896 L C 0.619 177.417 176.870 -0.120 0.000 1.089 896 L CA 2.039 56.648 54.840 -0.384 0.000 0.757 896 L CB -0.300 41.562 42.059 -0.328 0.000 0.899 896 L HN 0.597 nan 8.230 nan 0.000 0.434 897 N N -2.045 116.733 118.700 0.131 0.000 2.235 897 N HA 0.169 4.976 4.740 0.111 0.000 0.209 897 N C -1.029 174.469 175.510 -0.020 0.000 1.122 897 N CA -0.215 52.874 53.050 0.065 0.000 0.845 897 N CB 0.943 39.467 38.487 0.062 0.000 1.004 897 N HN 0.030 nan 8.380 nan 0.000 0.499 898 V N 1.120 121.009 119.914 -0.042 0.000 2.487 898 V HA 0.195 4.382 4.120 0.111 0.000 0.298 898 V C 0.208 176.277 176.094 -0.042 0.000 1.028 898 V CA -1.075 61.198 62.300 -0.045 0.000 0.860 898 V CB 2.142 33.956 31.823 -0.015 0.000 0.991 898 V HN -0.157 nan 8.190 nan 0.000 0.427 899 V N 5.976 125.867 119.914 -0.038 0.000 2.583 899 V HA -0.053 4.133 4.120 0.111 0.000 0.302 899 V C 0.677 176.761 176.094 -0.017 0.000 1.033 899 V CA 0.665 62.941 62.300 -0.040 0.000 1.194 899 V CB -0.126 31.654 31.823 -0.072 0.000 0.879 899 V HN 0.997 nan 8.190 nan 0.000 0.482 900 N N 5.778 124.488 118.700 0.016 0.000 2.458 900 N HA 0.310 5.116 4.740 0.111 0.000 0.270 900 N C -0.501 175.037 175.510 0.047 0.000 1.102 900 N CA -0.803 52.291 53.050 0.073 0.000 0.967 900 N CB 1.228 39.800 38.487 0.142 0.000 1.078 900 N HN 0.612 nan 8.380 nan 0.000 0.471 901 L N 3.530 124.774 121.223 0.036 0.000 2.410 901 L HA 0.102 4.508 4.340 0.111 0.000 0.273 901 L C 0.315 177.277 176.870 0.152 0.000 1.152 901 L CA 0.546 55.378 54.840 -0.013 0.000 0.855 901 L CB 0.483 42.393 42.059 -0.249 0.000 1.129 901 L HN 0.644 nan 8.230 nan 0.000 0.463 902 L N 4.254 125.550 121.223 0.122 0.000 2.642 902 L HA 0.540 4.947 4.340 0.111 0.000 0.233 902 L C 0.858 177.843 176.870 0.192 0.000 1.077 902 L CA 0.335 55.258 54.840 0.138 0.000 0.879 902 L CB 0.164 42.212 42.059 -0.019 0.000 1.151 902 L HN 0.831 nan 8.230 nan 0.000 0.495 903 G N -0.263 108.658 108.800 0.202 0.000 2.320 903 G HA2 0.607 4.634 3.960 0.111 0.000 0.296 903 G HA3 0.607 4.634 3.960 0.111 0.000 0.296 903 G C -2.215 172.817 174.900 0.220 0.000 1.306 903 G CA 0.100 45.368 45.100 0.280 0.000 0.836 903 G HN 0.086 nan 8.290 nan 0.000 0.517 904 A N -1.677 121.328 122.820 0.309 0.000 2.606 904 A HA 0.688 5.074 4.320 0.111 0.000 0.293 904 A C -1.026 176.717 177.584 0.265 0.000 1.082 904 A CA -0.245 51.940 52.037 0.247 0.000 0.685 904 A CB 1.169 20.320 19.000 0.251 0.000 1.284 904 A HN 1.761 nan 8.150 nan 0.000 0.408 905 C N 1.882 121.276 119.300 0.158 0.000 2.291 905 C HA 0.624 5.150 4.460 0.111 0.000 0.322 905 C C 1.506 176.520 174.990 0.040 0.000 1.205 905 C CA 0.253 59.345 59.018 0.123 0.000 1.495 905 C CB -0.293 27.514 27.740 0.110 0.000 2.127 905 C HN 1.001 nan 8.230 nan 0.000 0.452 906 T N -1.029 113.533 114.554 0.012 0.000 2.987 906 T HA 0.095 4.511 4.350 0.111 0.000 0.248 906 T C 0.597 175.282 174.700 -0.026 0.000 0.997 906 T CA -0.114 61.935 62.100 -0.085 0.000 1.013 906 T CB 0.002 68.663 68.868 -0.346 0.000 1.077 906 T HN 0.723 nan 8.240 nan 0.000 0.483 907 K N 3.322 123.732 120.400 0.017 0.000 2.355 907 K HA 0.347 4.734 4.320 0.111 0.000 0.270 907 K C -2.345 174.263 176.600 0.013 0.000 1.003 907 K CA -1.429 54.873 56.287 0.024 0.000 0.957 907 K CB -0.421 32.106 32.500 0.046 0.000 0.939 907 K HN 0.110 nan 8.250 nan 0.000 0.482 908 P HA 0.035 nan 4.420 nan 0.000 0.270 908 P C 0.146 177.446 177.300 -0.000 0.000 1.223 908 P CA 0.317 63.415 63.100 -0.003 0.000 0.785 908 P CB 0.300 31.996 31.700 -0.008 0.000 0.923 909 G N -0.721 108.076 108.800 -0.004 0.000 2.683 909 G HA2 0.381 4.408 3.960 0.111 0.000 0.234 909 G HA3 0.381 4.408 3.960 0.111 0.000 0.234 909 G C 0.083 174.984 174.900 0.002 0.000 1.135 909 G CA 0.019 45.118 45.100 -0.002 0.000 0.975 909 G HN 1.061 nan 8.290 nan 0.000 0.511 910 G N -0.570 108.232 108.800 0.002 0.000 2.317 910 G HA2 0.545 4.571 3.960 0.111 0.000 0.445 910 G HA3 0.545 4.571 3.960 0.111 0.000 0.445 910 G C -2.733 172.175 174.900 0.013 0.000 1.486 910 G CA -0.062 45.044 45.100 0.009 0.000 0.991 910 G HN 0.688 nan 8.290 nan 0.000 0.660 911 P HA 0.429 nan 4.420 nan 0.000 0.271 911 P C 0.211 177.529 177.300 0.030 0.000 1.218 911 P CA -0.625 62.489 63.100 0.023 0.000 0.780 911 P CB 0.803 32.516 31.700 0.023 0.000 0.901 912 L N 3.549 124.795 121.223 0.039 0.000 2.513 912 L HA 0.195 4.602 4.340 0.111 0.000 0.272 912 L C -0.514 176.358 176.870 0.003 0.000 1.187 912 L CA 1.164 56.017 54.840 0.021 0.000 0.895 912 L CB -0.574 41.498 42.059 0.022 0.000 1.147 912 L HN 0.298 nan 8.230 nan 0.000 0.483 913 M N 5.364 124.969 119.600 0.008 0.000 2.326 913 M HA 0.446 4.992 4.480 0.111 0.000 0.306 913 M C -1.194 175.115 176.300 0.015 0.000 1.054 913 M CA -0.701 54.611 55.300 0.020 0.000 0.922 913 M CB 2.218 34.851 32.600 0.055 0.000 1.632 913 M HN 0.281 nan 8.290 nan 0.000 0.436 914 V N 4.935 124.845 119.914 -0.006 0.000 2.384 914 V HA 0.522 4.709 4.120 0.111 0.000 0.287 914 V C -0.382 175.707 176.094 -0.008 0.000 1.020 914 V CA -0.512 61.776 62.300 -0.019 0.000 0.850 914 V CB 1.563 33.348 31.823 -0.063 0.000 0.987 914 V HN 0.686 nan 8.190 nan 0.000 0.436 915 I N 5.116 125.690 120.570 0.006 0.000 2.354 915 I HA 0.642 4.878 4.170 0.111 0.000 0.292 915 I C 0.460 176.568 176.117 -0.016 0.000 0.989 915 I CA -0.174 61.125 61.300 -0.001 0.000 1.188 915 I CB 1.972 39.968 38.000 -0.006 0.000 1.342 915 I HN 0.715 nan 8.210 nan 0.000 0.457 916 T N 0.834 115.379 114.554 -0.016 0.000 2.888 916 T HA 0.467 4.883 4.350 0.111 0.000 0.288 916 T C -0.355 174.351 174.700 0.011 0.000 1.063 916 T CA -1.037 61.056 62.100 -0.011 0.000 1.010 916 T CB 1.468 70.316 68.868 -0.034 0.000 1.214 916 T HN 0.668 nan 8.240 nan 0.000 0.533 917 E N 0.319 120.530 120.200 0.018 0.000 2.438 917 E HA 0.278 4.694 4.350 0.111 0.000 0.261 917 E C -1.085 175.568 176.600 0.088 0.000 1.103 917 E CA -0.785 55.640 56.400 0.042 0.000 0.959 917 E CB 0.248 29.964 29.700 0.026 0.000 0.958 917 E HN 0.521 nan 8.360 nan 0.000 0.447 918 F N 1.896 121.815 119.950 -0.052 0.000 2.415 918 F HA 0.362 4.956 4.527 0.112 0.000 0.348 918 F C -1.056 174.713 175.800 -0.053 0.000 1.119 918 F CA -1.297 56.672 58.000 -0.052 0.000 1.069 918 F CB 0.997 39.959 39.000 -0.063 0.000 1.124 918 F HN 0.486 nan 8.300 nan 0.000 0.472 919 C N 7.846 126.705 119.300 -0.735 0.000 2.206 919 C HA 0.251 4.778 4.460 0.111 0.000 0.324 919 C C 1.335 175.748 174.990 -0.962 0.000 1.120 919 C CA -0.922 57.734 59.018 -0.604 0.000 1.546 919 C CB -0.292 27.266 27.740 -0.303 0.000 2.023 919 C HN 0.998 nan 8.230 nan 0.000 0.448 920 K N 1.097 120.944 120.400 -0.922 0.000 2.280 920 K HA -0.096 4.290 4.320 0.111 0.000 0.202 920 K C 0.705 176.906 176.600 -0.665 0.000 1.047 920 K CA 1.809 57.576 56.287 -0.866 0.000 0.942 920 K CB -0.210 31.969 32.500 -0.534 0.000 0.739 920 K HN 0.595 nan 8.250 nan 0.000 0.457 921 F N 1.525 121.314 119.950 -0.269 0.000 2.797 921 F HA 0.222 4.817 4.527 0.112 0.000 0.302 921 F C 1.480 177.196 175.800 -0.139 0.000 1.130 921 F CA 0.428 58.313 58.000 -0.191 0.000 1.387 921 F CB 0.346 39.116 39.000 -0.384 0.000 1.107 921 F HN 0.365 nan 8.300 nan 0.000 0.577 922 G N 1.282 110.036 108.800 -0.077 0.000 2.642 922 G HA2 -0.328 3.699 3.960 0.111 0.000 0.231 922 G HA3 -0.328 3.699 3.960 0.111 0.000 0.231 922 G C -0.388 174.510 174.900 -0.003 0.000 1.338 922 G CA -0.385 44.697 45.100 -0.029 0.000 0.883 922 G HN 0.618 nan 8.290 nan 0.000 0.570 923 N N -0.420 118.295 118.700 0.025 0.000 2.508 923 N HA 0.409 5.216 4.740 0.111 0.000 0.264 923 N C 1.302 176.828 175.510 0.027 0.000 1.216 923 N CA 0.087 53.153 53.050 0.027 0.000 0.943 923 N CB 1.132 39.621 38.487 0.004 0.000 1.113 923 N HN 0.874 nan 8.380 nan 0.000 0.447 924 L N 1.730 122.951 121.223 -0.004 0.000 2.141 924 L HA -0.057 4.349 4.340 0.111 0.000 0.209 924 L C 2.278 179.177 176.870 0.048 0.000 1.094 924 L CA 1.419 56.249 54.840 -0.017 0.000 0.763 924 L CB -0.956 41.044 42.059 -0.098 0.000 0.908 924 L HN 0.893 nan 8.230 nan 0.000 0.437 925 S N -1.642 114.086 115.700 0.048 0.000 2.355 925 S HA -0.194 4.342 4.470 0.111 0.000 0.222 925 S C 1.930 176.556 174.600 0.043 0.000 1.031 925 S CA 1.932 60.166 58.200 0.057 0.000 0.993 925 S CB -0.383 62.864 63.200 0.078 0.000 0.859 925 S HN 0.610 nan 8.310 nan 0.000 0.453 926 T N 0.461 115.042 114.554 0.046 0.000 2.746 926 T HA -0.089 4.327 4.350 0.111 0.000 0.267 926 T C 1.489 176.219 174.700 0.050 0.000 1.039 926 T CA 1.604 63.727 62.100 0.039 0.000 1.142 926 T CB -0.592 68.300 68.868 0.040 0.000 0.866 926 T HN 0.592 nan 8.240 nan 0.000 0.444 927 Y N 1.737 122.020 120.300 -0.029 0.000 2.145 927 Y HA -0.033 4.582 4.550 0.109 0.000 0.286 927 Y C 2.005 177.869 175.900 -0.059 0.000 1.145 927 Y CA 1.091 59.170 58.100 -0.034 0.000 1.148 927 Y CB -0.486 37.943 38.460 -0.052 0.000 0.981 927 Y HN 0.108 nan 8.280 nan 0.000 0.507 928 L N -0.409 120.799 121.223 -0.025 0.000 2.131 928 L HA -0.203 4.203 4.340 0.111 0.000 0.210 928 L C 2.570 179.317 176.870 -0.206 0.000 1.092 928 L CA 1.246 56.004 54.840 -0.137 0.000 0.759 928 L CB -0.479 41.532 42.059 -0.082 0.000 0.903 928 L HN 0.134 nan 8.230 nan 0.000 0.435 929 R N -0.029 120.390 120.500 -0.135 0.000 2.081 929 R HA -0.145 4.261 4.340 0.111 0.000 0.235 929 R C 2.656 178.868 176.300 -0.147 0.000 1.131 929 R CA 1.726 57.756 56.100 -0.116 0.000 0.960 929 R CB -0.300 29.966 30.300 -0.055 0.000 0.856 929 R HN 0.462 nan 8.270 nan 0.000 0.436 930 S N 0.447 116.034 115.700 -0.188 0.000 2.423 930 S HA -0.048 4.488 4.470 0.111 0.000 0.231 930 S C 1.499 175.956 174.600 -0.239 0.000 1.014 930 S CA 0.857 58.940 58.200 -0.196 0.000 0.965 930 S CB 0.087 63.162 63.200 -0.207 0.000 0.785 930 S HN 0.100 nan 8.310 nan 0.000 0.495 931 K N 0.775 120.973 120.400 -0.336 0.000 2.417 931 K HA 0.276 4.663 4.320 0.111 0.000 0.196 931 K C 1.756 178.246 176.600 -0.184 0.000 1.023 931 K CA -0.235 55.887 56.287 -0.275 0.000 1.122 931 K CB -0.079 32.201 32.500 -0.367 0.000 0.850 931 K HN 0.334 nan 8.250 nan 0.000 0.521 932 R N 1.034 121.417 120.500 -0.195 0.000 2.112 932 R HA -0.147 4.260 4.340 0.111 0.000 0.242 932 R C 0.906 177.159 176.300 -0.079 0.000 1.137 932 R CA 1.562 57.553 56.100 -0.181 0.000 0.944 932 R CB -0.453 29.779 30.300 -0.113 0.000 0.857 932 R HN 0.224 nan 8.270 nan 0.000 0.435 933 N N 0.573 119.247 118.700 -0.043 0.000 2.362 933 N HA -0.006 4.801 4.740 0.111 0.000 0.204 933 N C -0.445 175.070 175.510 0.007 0.000 1.166 933 N CA 0.320 53.367 53.050 -0.006 0.000 0.831 933 N CB 0.456 38.943 38.487 -0.000 0.000 1.008 933 N HN 0.299 nan 8.380 nan 0.000 0.472 934 E N -0.157 120.049 120.200 0.011 0.000 3.575 934 E HA 0.130 4.546 4.350 0.111 0.000 0.201 934 E C -1.228 175.384 176.600 0.020 0.000 0.999 934 E CA -0.283 56.157 56.400 0.066 0.000 1.315 934 E CB 0.517 30.302 29.700 0.142 0.000 1.146 934 E HN 0.172 nan 8.360 nan 0.000 0.453 935 F N 1.637 121.434 119.950 -0.255 0.000 2.508 935 F HA 0.531 5.122 4.527 0.106 0.000 0.325 935 F C -0.757 174.804 175.800 -0.399 0.000 1.090 935 F CA -1.054 56.760 58.000 -0.309 0.000 0.945 935 F CB 1.235 40.029 39.000 -0.344 0.000 1.156 935 F HN -0.152 nan 8.300 nan 0.000 0.463 936 V N 3.852 122.995 119.914 -1.286 0.000 2.686 936 V HA 0.507 4.694 4.120 0.111 0.000 0.306 936 V C -2.660 172.536 176.094 -1.497 0.000 1.065 936 V CA -1.874 59.653 62.300 -1.288 0.000 0.894 936 V CB 1.598 32.718 31.823 -1.173 0.000 1.004 936 V HN 0.615 nan 8.190 nan 0.000 0.424 937 P HA 0.016 nan 4.420 nan 0.000 0.214 937 P C 0.429 177.489 177.300 -0.400 0.000 1.162 937 P CA 1.137 63.927 63.100 -0.516 0.000 0.874 937 P CB -0.172 31.449 31.700 -0.131 0.000 0.784 938 Y N -0.373 119.840 120.300 -0.145 0.000 2.183 938 Y HA 0.207 4.823 4.550 0.110 0.000 0.380 938 Y C 1.320 177.156 175.900 -0.107 0.000 1.308 938 Y CA -1.365 56.676 58.100 -0.098 0.000 1.813 938 Y CB -0.866 37.548 38.460 -0.077 0.000 1.584 938 Y HN -0.258 nan 8.280 nan 0.000 0.665 998 D N 0.507 120.735 120.400 -0.286 0.000 2.775 998 D HA -0.188 4.519 4.640 0.111 0.000 0.235 998 D C -0.953 175.262 176.300 -0.142 0.000 1.120 998 D CA 0.613 54.512 54.000 -0.168 0.000 0.708 998 D CB -1.561 39.175 40.800 -0.106 0.000 1.084 998 D HN 0.263 nan 8.370 nan 0.000 0.434 999 F N -0.137 119.765 119.950 -0.079 0.000 2.484 999 F HA 0.245 4.839 4.527 0.112 0.000 0.360 999 F C 1.245 176.907 175.800 -0.229 0.000 1.101 999 F CA -1.169 56.753 58.000 -0.129 0.000 1.251 999 F CB 0.557 39.485 39.000 -0.120 0.000 1.132 999 F HN 0.010 nan 8.300 nan 0.000 0.570 1000 L N 4.251 125.452 121.223 -0.036 0.000 2.380 1000 L HA 0.300 4.707 4.340 0.111 0.000 0.273 1000 L C 0.358 177.081 176.870 -0.245 0.000 1.138 1000 L CA 0.326 55.021 54.840 -0.242 0.000 0.832 1000 L CB 0.876 42.907 42.059 -0.046 0.000 1.124 1000 L HN 0.752 nan 8.230 nan 0.000 0.454 1001 T N 1.190 115.657 114.554 -0.144 0.000 2.858 1001 T HA 0.310 4.726 4.350 0.111 0.000 0.285 1001 T C 0.677 175.349 174.700 -0.048 0.000 1.052 1001 T CA -0.624 61.328 62.100 -0.247 0.000 1.009 1001 T CB 0.759 69.613 68.868 -0.022 0.000 1.241 1001 T HN 0.519 nan 8.240 nan 0.000 0.542 1002 L N 0.570 121.708 121.223 -0.141 0.000 2.083 1002 L HA 0.117 4.524 4.340 0.111 0.000 0.209 1002 L C 2.614 179.520 176.870 0.060 0.000 1.083 1002 L CA 1.929 56.833 54.840 0.107 0.000 0.752 1002 L CB -0.873 41.245 42.059 0.097 0.000 0.899 1002 L HN 0.935 nan 8.230 nan 0.000 0.433 1003 E N -1.487 118.697 120.200 -0.026 0.000 2.153 1003 E HA -0.267 4.150 4.350 0.111 0.000 0.194 1003 E C 1.989 178.452 176.600 -0.228 0.000 0.988 1003 E CA 1.334 57.663 56.400 -0.118 0.000 0.811 1003 E CB -0.039 29.552 29.700 -0.182 0.000 0.746 1003 E HN 0.687 nan 8.360 nan 0.000 0.466 1004 H N 0.143 119.066 119.070 -0.245 0.000 2.353 1004 H HA -0.103 4.518 4.556 0.109 0.000 0.300 1004 H C 2.136 176.978 175.328 -0.811 0.000 1.090 1004 H CA 1.544 57.269 56.048 -0.538 0.000 1.327 1004 H CB -0.112 29.361 29.762 -0.481 0.000 1.383 1004 H HN 0.134 nan 8.280 nan 0.000 0.508 1005 L N -0.093 120.926 121.223 -0.340 0.000 2.017 1005 L HA -0.171 4.235 4.340 0.111 0.000 0.208 1005 L C 2.213 178.999 176.870 -0.140 0.000 1.073 1005 L CA 1.241 55.849 54.840 -0.386 0.000 0.745 1005 L CB -0.495 41.175 42.059 -0.648 0.000 0.894 1005 L HN 0.285 nan 8.230 nan 0.000 0.432 1006 I N -0.807 119.799 120.570 0.061 0.000 2.226 1006 I HA -0.360 3.876 4.170 0.111 0.000 0.245 1006 I C 2.867 179.073 176.117 0.148 0.000 1.100 1006 I CA 1.151 62.571 61.300 0.201 0.000 1.374 1006 I CB -0.449 37.626 38.000 0.125 0.000 1.057 1006 I HN 0.452 nan 8.210 nan 0.000 0.413 1007 C N 0.535 119.838 119.300 0.004 0.000 2.432 1007 C HA -0.219 4.308 4.460 0.111 0.000 0.277 1007 C C 2.903 178.041 174.990 0.247 0.000 1.249 1007 C CA 0.746 59.815 59.018 0.085 0.000 1.725 1007 C CB -0.936 26.754 27.740 -0.083 0.000 2.028 1007 C HN 0.449 nan 8.230 nan 0.000 0.477 1008 Y N 1.649 122.036 120.300 0.145 0.000 2.128 1008 Y HA -0.131 4.485 4.550 0.110 0.000 0.284 1008 Y C 2.907 178.915 175.900 0.180 0.000 1.154 1008 Y CA 1.667 59.838 58.100 0.117 0.000 1.149 1008 Y CB -1.415 37.074 38.460 0.048 0.000 0.976 1008 Y HN 0.328 nan 8.280 nan 0.000 0.505 1009 S N 0.070 116.000 115.700 0.384 0.000 2.370 1009 S HA -0.202 4.335 4.470 0.111 0.000 0.226 1009 S C 1.873 176.797 174.600 0.540 0.000 1.033 1009 S CA 1.342 59.805 58.200 0.438 0.000 1.011 1009 S CB -0.857 62.601 63.200 0.430 0.000 0.852 1009 S HN 0.435 nan 8.310 nan 0.000 0.457 1010 F N 2.469 122.584 119.950 0.275 0.000 2.069 1010 F HA -0.164 4.428 4.527 0.109 0.000 0.298 1010 F C 2.386 178.295 175.800 0.182 0.000 1.113 1010 F CA 1.622 59.744 58.000 0.204 0.000 1.214 1010 F CB -0.805 38.271 39.000 0.126 0.000 0.978 1010 F HN 0.183 nan 8.300 nan 0.000 0.474 1011 Q N -0.452 119.396 119.800 0.079 0.000 2.084 1011 Q HA -0.155 4.252 4.340 0.111 0.000 0.202 1011 Q C 2.301 178.287 176.000 -0.022 0.000 0.978 1011 Q CA 1.860 57.630 55.803 -0.055 0.000 0.844 1011 Q CB -0.406 28.387 28.738 0.091 0.000 0.898 1011 Q HN 0.358 nan 8.270 nan 0.000 0.426 1012 V N 0.769 120.759 119.914 0.127 0.000 2.427 1012 V HA -0.230 3.957 4.120 0.111 0.000 0.248 1012 V C 2.221 178.336 176.094 0.034 0.000 1.051 1012 V CA 1.616 64.004 62.300 0.147 0.000 1.048 1012 V CB -0.868 31.159 31.823 0.339 0.000 0.666 1012 V HN 0.370 nan 8.190 nan 0.000 0.456 1013 A N -0.174 122.677 122.820 0.052 0.000 1.877 1013 A HA -0.240 4.147 4.320 0.111 0.000 0.216 1013 A C 2.304 179.748 177.584 -0.234 0.000 1.186 1013 A CA 1.976 53.892 52.037 -0.202 0.000 0.620 1013 A CB -0.435 18.526 19.000 -0.065 0.000 0.822 1013 A HN 0.508 nan 8.150 nan 0.000 0.443 1014 K N -0.952 119.291 120.400 -0.262 0.000 2.001 1014 K HA -0.156 4.230 4.320 0.111 0.000 0.214 1014 K C 2.190 178.599 176.600 -0.318 0.000 1.050 1014 K CA 1.375 57.500 56.287 -0.271 0.000 0.934 1014 K CB -0.635 31.673 32.500 -0.319 0.000 0.718 1014 K HN 0.473 nan 8.250 nan 0.000 0.443 1015 G N 1.171 109.758 108.800 -0.355 0.000 2.440 1015 G HA2 -0.261 3.766 3.960 0.111 0.000 0.218 1015 G HA3 -0.261 3.766 3.960 0.111 0.000 0.218 1015 G C 1.443 176.129 174.900 -0.356 0.000 1.154 1015 G CA 0.782 45.598 45.100 -0.474 0.000 0.767 1015 G HN 0.094 nan 8.290 nan 0.000 0.552 1016 M N 0.452 119.780 119.600 -0.455 0.000 2.175 1016 M HA 0.017 4.564 4.480 0.111 0.000 0.264 1016 M C 2.257 178.139 176.300 -0.696 0.000 1.063 1016 M CA 0.981 55.835 55.300 -0.743 0.000 1.119 1016 M CB -0.916 30.805 32.600 -1.465 0.000 1.377 1016 M HN 0.463 nan 8.290 nan 0.000 0.415 1017 E N -0.409 119.508 120.200 -0.471 0.000 2.077 1017 E HA -0.227 4.190 4.350 0.111 0.000 0.193 1017 E C 2.002 178.535 176.600 -0.113 0.000 0.989 1017 E CA 1.060 57.359 56.400 -0.169 0.000 0.800 1017 E CB -0.181 29.493 29.700 -0.043 0.000 0.746 1017 E HN 0.355 nan 8.360 nan 0.000 0.452 1018 F N 1.617 121.386 119.950 -0.301 0.000 2.065 1018 F HA -0.232 4.360 4.527 0.109 0.000 0.298 1018 F C 2.023 177.701 175.800 -0.203 0.000 1.112 1018 F CA 1.627 59.465 58.000 -0.270 0.000 1.212 1018 F CB -0.431 38.260 39.000 -0.515 0.000 0.975 1018 F HN -0.007 nan 8.300 nan 0.000 0.476 1019 L N 0.018 121.079 121.223 -0.270 0.000 2.042 1019 L HA -0.255 4.152 4.340 0.111 0.000 0.210 1019 L C 2.806 179.540 176.870 -0.228 0.000 1.076 1019 L CA 1.275 55.948 54.840 -0.277 0.000 0.749 1019 L CB -1.284 40.695 42.059 -0.133 0.000 0.893 1019 L HN 0.320 nan 8.230 nan 0.000 0.432 1020 A N 0.113 122.832 122.820 -0.168 0.000 1.902 1020 A HA -0.220 4.167 4.320 0.111 0.000 0.217 1020 A C 2.487 180.019 177.584 -0.086 0.000 1.181 1020 A CA 1.919 53.919 52.037 -0.061 0.000 0.623 1020 A CB -0.727 18.299 19.000 0.042 0.000 0.818 1020 A HN 0.528 nan 8.150 nan 0.000 0.443 1021 S N -0.917 114.695 115.700 -0.147 0.000 2.507 1021 S HA -0.072 4.464 4.470 0.111 0.000 0.235 1021 S C 1.516 175.998 174.600 -0.196 0.000 0.988 1021 S CA 0.836 58.949 58.200 -0.145 0.000 0.944 1021 S CB -0.231 62.886 63.200 -0.139 0.000 0.762 1021 S HN 0.482 nan 8.310 nan 0.000 0.526 1022 R N 0.990 121.324 120.500 -0.276 0.000 2.362 1022 R HA 0.294 4.701 4.340 0.111 0.000 0.227 1022 R C -0.008 176.268 176.300 -0.041 0.000 0.905 1022 R CA 0.033 55.997 56.100 -0.227 0.000 1.067 1022 R CB -0.448 29.609 30.300 -0.406 0.000 1.078 1022 R HN 0.512 nan 8.270 nan 0.000 0.516 1023 K N -0.007 120.366 120.400 -0.045 0.000 3.161 1023 K HA -0.153 4.234 4.320 0.111 0.000 0.270 1023 K C -0.843 175.760 176.600 0.006 0.000 1.115 1023 K CA 0.418 56.705 56.287 0.001 0.000 0.789 1023 K CB -2.063 30.450 32.500 0.022 0.000 1.256 1023 K HN 0.159 nan 8.250 nan 0.000 0.492 1024 C N 1.094 120.383 119.300 -0.018 0.000 2.322 1024 C HA 0.560 5.086 4.460 0.111 0.000 0.324 1024 C C 0.621 175.622 174.990 0.018 0.000 1.284 1024 C CA -0.852 58.160 59.018 -0.010 0.000 1.606 1024 C CB 0.070 27.788 27.740 -0.036 0.000 2.251 1024 C HN 0.300 nan 8.230 nan 0.000 0.502 1025 I N 4.040 124.634 120.570 0.040 0.000 2.488 1025 I HA 0.234 4.471 4.170 0.111 0.000 0.299 1025 I C 1.427 177.592 176.117 0.081 0.000 0.984 1025 I CA -0.336 61.022 61.300 0.098 0.000 1.250 1025 I CB 0.916 38.988 38.000 0.120 0.000 1.389 1025 I HN 0.744 nan 8.210 nan 0.000 0.488 1026 H N 5.137 124.245 119.070 0.062 0.000 2.355 1026 H HA 0.104 4.728 4.556 0.113 0.000 0.303 1026 H C 1.080 176.422 175.328 0.023 0.000 1.061 1026 H CA 1.529 57.600 56.048 0.038 0.000 1.368 1026 H CB 0.492 30.294 29.762 0.066 0.000 1.412 1026 H HN 0.651 nan 8.280 nan 0.000 0.523 1027 R N -1.098 119.544 120.500 0.237 0.000 3.606 1027 R HA -0.166 4.240 4.340 0.111 0.000 0.439 1027 R C -0.247 176.224 176.300 0.285 0.000 0.585 1027 R CA 1.454 57.645 56.100 0.150 0.000 1.521 1027 R CB -1.293 28.805 30.300 -0.337 0.000 2.112 1027 R HN 0.323 nan 8.270 nan 0.000 0.375 1028 D N 0.115 120.774 120.400 0.432 0.000 2.865 1028 D HA 0.134 4.840 4.640 0.111 0.000 0.347 1028 D C -1.094 175.396 176.300 0.316 0.000 1.498 1028 D CA -0.383 53.819 54.000 0.336 0.000 0.787 1028 D CB 0.394 41.294 40.800 0.167 0.000 1.190 1028 D HN 0.046 nan 8.370 nan 0.000 0.445 1029 L N 1.752 123.127 121.223 0.253 0.000 2.623 1029 L HA 0.517 4.924 4.340 0.111 0.000 0.281 1029 L C -0.349 176.573 176.870 0.087 0.000 1.150 1029 L CA 0.288 55.091 54.840 -0.062 0.000 0.965 1029 L CB -0.366 41.733 42.059 0.067 0.000 1.303 1029 L HN 0.183 nan 8.230 nan 0.000 0.467 1030 A N 3.701 126.481 122.820 -0.067 0.000 2.527 1030 A HA 0.788 5.175 4.320 0.111 0.000 0.293 1030 A C 0.794 178.370 177.584 -0.013 0.000 1.117 1030 A CA -0.156 51.794 52.037 -0.145 0.000 0.723 1030 A CB 1.078 19.577 19.000 -0.836 0.000 1.313 1030 A HN 0.776 nan 8.150 nan 0.000 0.411 1031 A N 0.427 123.307 122.820 0.099 0.000 2.019 1031 A HA -0.140 4.246 4.320 0.111 0.000 0.219 1031 A C 1.936 179.541 177.584 0.035 0.000 1.164 1031 A CA 1.837 53.928 52.037 0.090 0.000 0.644 1031 A CB -0.577 18.514 19.000 0.152 0.000 0.805 1031 A HN 0.924 nan 8.150 nan 0.000 0.449 1032 R N -0.916 119.573 120.500 -0.019 0.000 2.189 1032 R HA 0.019 4.425 4.340 0.111 0.000 0.223 1032 R C 0.404 176.756 176.300 0.088 0.000 1.092 1032 R CA 1.378 57.458 56.100 -0.032 0.000 0.989 1032 R CB -0.382 29.842 30.300 -0.126 0.000 0.876 1032 R HN 0.298 nan 8.270 nan 0.000 0.457 1033 N N 0.628 119.389 118.700 0.102 0.000 2.251 1033 N HA 0.155 4.961 4.740 0.111 0.000 0.217 1033 N C -0.700 174.873 175.510 0.105 0.000 1.124 1033 N CA 0.147 53.315 53.050 0.196 0.000 0.843 1033 N CB 0.670 39.265 38.487 0.179 0.000 1.024 1033 N HN 0.146 nan 8.380 nan 0.000 0.501 1034 I N 1.884 122.495 120.570 0.068 0.000 2.355 1034 I HA 0.335 4.571 4.170 0.111 0.000 0.288 1034 I C 0.103 176.218 176.117 -0.003 0.000 0.999 1034 I CA -0.510 60.798 61.300 0.013 0.000 1.163 1034 I CB 1.258 39.251 38.000 -0.011 0.000 1.316 1034 I HN -0.236 nan 8.210 nan 0.000 0.454 1035 L N 6.071 127.279 121.223 -0.025 0.000 2.334 1035 L HA 0.517 4.924 4.340 0.111 0.000 0.275 1035 L C -0.495 176.299 176.870 -0.127 0.000 1.036 1035 L CA -0.923 53.885 54.840 -0.054 0.000 0.807 1035 L CB 1.993 44.024 42.059 -0.047 0.000 1.231 1035 L HN 0.335 nan 8.230 nan 0.000 0.438 1036 L N 1.320 122.448 121.223 -0.159 0.000 2.341 1036 L HA 0.552 4.958 4.340 0.111 0.000 0.278 1036 L C -0.160 176.668 176.870 -0.071 0.000 1.005 1036 L CA 0.419 55.138 54.840 -0.201 0.000 0.818 1036 L CB 1.727 43.542 42.059 -0.406 0.000 1.259 1036 L HN 0.570 nan 8.230 nan 0.000 0.418 1037 S N 2.068 117.753 115.700 -0.026 0.000 2.713 1037 S HA 0.525 5.062 4.470 0.111 0.000 0.296 1037 S C -0.508 174.224 174.600 0.220 0.000 1.114 1037 S CA -0.778 57.453 58.200 0.052 0.000 0.997 1037 S CB 0.774 63.971 63.200 -0.006 0.000 1.249 1037 S HN 0.608 nan 8.310 nan 0.000 0.534 1038 E N 1.344 121.659 120.200 0.193 0.000 2.409 1038 E HA 0.095 4.511 4.350 0.111 0.000 0.257 1038 E C -0.261 176.410 176.600 0.119 0.000 1.150 1038 E CA 0.186 56.725 56.400 0.230 0.000 0.942 1038 E CB 0.191 29.980 29.700 0.149 0.000 0.979 1038 E HN 0.496 nan 8.360 nan 0.000 0.447 1039 K N 1.255 121.715 120.400 0.100 0.000 3.069 1039 K HA -0.284 4.103 4.320 0.111 0.000 0.267 1039 K C -0.509 176.139 176.600 0.080 0.000 1.082 1039 K CA 0.914 57.245 56.287 0.072 0.000 0.782 1039 K CB -1.455 31.081 32.500 0.060 0.000 1.230 1039 K HN 0.737 nan 8.250 nan 0.000 0.488 1040 N N -1.641 117.106 118.700 0.078 0.000 2.741 1040 N HA -0.181 4.626 4.740 0.111 0.000 0.251 1040 N C -0.666 174.957 175.510 0.188 0.000 1.112 1040 N CA 0.941 54.096 53.050 0.173 0.000 0.750 1040 N CB -0.505 38.142 38.487 0.266 0.000 1.119 1040 N HN 0.109 nan 8.380 nan 0.000 0.561 1041 V N 1.203 121.166 119.914 0.082 0.000 2.406 1041 V HA 0.387 4.574 4.120 0.111 0.000 0.272 1041 V C 0.833 176.921 176.094 -0.011 0.000 1.043 1041 V CA -0.679 61.654 62.300 0.056 0.000 0.915 1041 V CB 1.129 32.970 31.823 0.031 0.000 0.988 1041 V HN 0.133 nan 8.190 nan 0.000 0.466 1042 V N 3.028 122.936 119.914 -0.010 0.000 2.716 1042 V HA 0.736 4.922 4.120 0.111 0.000 0.304 1042 V C -0.353 175.713 176.094 -0.046 0.000 1.053 1042 V CA -0.898 61.350 62.300 -0.086 0.000 0.984 1042 V CB 1.458 33.202 31.823 -0.131 0.000 1.021 1042 V HN 0.831 nan 8.190 nan 0.000 0.467 1043 K N 3.518 123.882 120.400 -0.061 0.000 2.443 1043 K HA 0.652 5.038 4.320 0.111 0.000 0.252 1043 K C -1.120 175.457 176.600 -0.038 0.000 0.933 1043 K CA -0.553 55.707 56.287 -0.045 0.000 0.792 1043 K CB 2.414 34.883 32.500 -0.052 0.000 1.185 1043 K HN 0.719 nan 8.250 nan 0.000 0.425 1044 I N 3.261 123.812 120.570 -0.031 0.000 2.474 1044 I HA 0.208 4.444 4.170 0.111 0.000 0.287 1044 I C 0.460 176.582 176.117 0.009 0.000 1.048 1044 I CA -0.279 61.014 61.300 -0.013 0.000 1.383 1044 I CB 0.321 38.306 38.000 -0.024 0.000 1.412 1044 I HN 0.750 nan 8.210 nan 0.000 0.531 1045 C N 2.608 121.934 119.300 0.042 0.000 3.311 1045 C HA 0.782 5.309 4.460 0.111 0.000 0.366 1045 C C -1.249 173.785 174.990 0.074 0.000 1.694 1045 C CA -0.699 58.307 59.018 -0.019 0.000 1.244 1045 C CB 1.757 29.390 27.740 -0.178 0.000 2.038 1045 C HN 0.753 nan 8.230 nan 0.000 0.436 1046 D N -1.124 119.199 120.400 -0.128 0.000 2.890 1046 D HA 0.551 5.258 4.640 0.111 0.000 0.233 1046 D C -0.489 175.685 176.300 -0.210 0.000 1.306 1046 D CA -0.500 53.445 54.000 -0.091 0.000 0.929 1046 D CB 1.190 41.874 40.800 -0.194 0.000 1.512 1046 D HN 0.442 nan 8.370 nan 0.000 0.568 1047 F N 2.079 122.016 119.950 -0.023 0.000 2.222 1047 F HA 0.519 5.112 4.527 0.110 0.000 0.285 1047 F C 1.745 177.523 175.800 -0.038 0.000 1.068 1047 F CA 1.318 59.301 58.000 -0.028 0.000 1.265 1047 F CB 0.249 39.234 39.000 -0.025 0.000 1.087 1047 F HN 0.552 nan 8.300 nan 0.000 0.511 1068 P HA -0.045 nan 4.420 nan 0.000 0.228 1068 P C 1.697 179.261 177.300 0.439 0.000 1.151 1068 P CA 1.168 64.483 63.100 0.359 0.000 0.770 1068 P CB 0.072 31.883 31.700 0.186 0.000 0.786 1069 L N -0.061 121.339 121.223 0.295 0.000 2.187 1069 L HA -0.137 4.270 4.340 0.111 0.000 0.213 1069 L C 2.435 179.490 176.870 0.309 0.000 1.100 1069 L CA 1.447 56.426 54.840 0.231 0.000 0.765 1069 L CB -0.819 41.320 42.059 0.134 0.000 0.904 1069 L HN -0.031 nan 8.230 nan 0.000 0.437 1070 K N -0.954 119.638 120.400 0.319 0.000 2.442 1070 K HA -0.164 4.223 4.320 0.111 0.000 0.198 1070 K C 1.554 178.252 176.600 0.162 0.000 1.044 1070 K CA 0.992 57.402 56.287 0.206 0.000 0.948 1070 K CB -0.044 32.385 32.500 -0.118 0.000 0.762 1070 K HN 0.493 nan 8.250 nan 0.000 0.472 1071 W N 0.319 121.826 121.300 0.344 0.000 3.058 1071 W HA 0.240 4.969 4.660 0.115 0.000 0.306 1071 W C 0.386 177.182 176.519 0.462 0.000 1.188 1071 W CA -0.391 57.193 57.345 0.398 0.000 1.651 1071 W CB 0.280 29.925 29.460 0.309 0.000 1.051 1071 W HN -0.025 nan 8.180 nan 0.000 0.592 1072 M N 0.575 120.451 119.600 0.459 0.000 2.249 1072 M HA 0.384 4.930 4.480 0.111 0.000 0.351 1072 M C 0.607 176.734 176.300 -0.288 0.000 1.180 1072 M CA -0.187 55.212 55.300 0.165 0.000 1.127 1072 M CB 1.164 33.791 32.600 0.045 0.000 1.546 1072 M HN -0.279 nan 8.290 nan 0.000 0.461 1073 A N 3.770 126.223 122.820 -0.612 0.000 2.366 1073 A HA 0.356 4.743 4.320 0.111 0.000 0.249 1073 A C -1.874 175.180 177.584 -0.885 0.000 1.084 1073 A CA -1.330 49.905 52.037 -1.337 0.000 0.794 1073 A CB -0.357 18.231 19.000 -0.686 0.000 1.034 1073 A HN 0.611 nan 8.150 nan 0.000 0.491 1074 P HA -0.255 nan 4.420 nan 0.000 0.214 1074 P C 1.387 178.527 177.300 -0.267 0.000 1.169 1074 P CA 1.906 64.706 63.100 -0.501 0.000 0.908 1074 P CB -0.003 31.505 31.700 -0.319 0.000 0.791 1075 E N -0.695 119.392 120.200 -0.188 0.000 2.267 1075 E HA -0.152 4.265 4.350 0.111 0.000 0.197 1075 E C 1.260 177.768 176.600 -0.155 0.000 0.998 1075 E CA 1.781 58.135 56.400 -0.077 0.000 0.830 1075 E CB -1.597 28.062 29.700 -0.067 0.000 0.751 1075 E HN 0.240 nan 8.360 nan 0.000 0.491 1076 T N 1.527 115.906 114.554 -0.291 0.000 2.894 1076 T HA 0.118 4.535 4.350 0.111 0.000 0.258 1076 T C 2.192 176.663 174.700 -0.382 0.000 1.043 1076 T CA 0.807 62.675 62.100 -0.388 0.000 1.141 1076 T CB -0.156 68.444 68.868 -0.447 0.000 0.873 1076 T HN 0.096 nan 8.240 nan 0.000 0.449 1077 I N 0.333 120.633 120.570 -0.449 0.000 2.226 1077 I HA -0.144 4.092 4.170 0.111 0.000 0.245 1077 I C 1.951 177.779 176.117 -0.482 0.000 1.100 1077 I CA 1.691 62.675 61.300 -0.527 0.000 1.374 1077 I CB -0.329 37.201 38.000 -0.783 0.000 1.057 1077 I HN 0.198 nan 8.210 nan 0.000 0.413 1078 F N 0.647 120.513 119.950 -0.140 0.000 2.147 1078 F HA -0.098 4.495 4.527 0.109 0.000 0.291 1078 F C 2.174 177.918 175.800 -0.093 0.000 1.093 1078 F CA 0.647 58.584 58.000 -0.105 0.000 1.263 1078 F CB -0.440 38.495 39.000 -0.108 0.000 1.036 1078 F HN -0.004 nan 8.300 nan 0.000 0.481 1079 D N -0.130 120.313 120.400 0.071 0.000 2.277 1079 D HA -0.010 4.696 4.640 0.111 0.000 0.208 1079 D C 0.744 177.023 176.300 -0.035 0.000 0.962 1079 D CA 0.495 54.504 54.000 0.014 0.000 0.865 1079 D CB -0.210 40.588 40.800 -0.003 0.000 0.939 1079 D HN 0.062 nan 8.370 nan 0.000 0.510 1080 R N -1.130 119.301 120.500 -0.114 0.000 3.878 1080 R HA -0.127 4.280 4.340 0.111 0.000 0.330 1080 R C -0.879 175.322 176.300 -0.164 0.000 1.186 1080 R CA 0.074 56.085 56.100 -0.148 0.000 0.885 1080 R CB -1.993 28.306 30.300 -0.001 0.000 1.377 1080 R HN 0.068 nan 8.270 nan 0.000 0.523 1081 V N 1.873 121.670 119.914 -0.195 0.000 2.368 1081 V HA 0.220 4.407 4.120 0.111 0.000 0.266 1081 V C -0.031 175.954 176.094 -0.182 0.000 1.045 1081 V CA -0.123 62.119 62.300 -0.097 0.000 0.899 1081 V CB 0.486 32.285 31.823 -0.040 0.000 1.006 1081 V HN 0.060 nan 8.190 nan 0.000 0.470 1082 Y N 3.680 124.001 120.300 0.035 0.000 2.341 1082 Y HA 0.581 5.197 4.550 0.110 0.000 0.340 1082 Y C 0.904 176.842 175.900 0.063 0.000 0.997 1082 Y CA -0.392 57.741 58.100 0.055 0.000 1.149 1082 Y CB 1.684 40.179 38.460 0.059 0.000 1.171 1082 Y HN 0.742 nan 8.280 nan 0.000 0.494 1083 T N -1.362 113.314 114.554 0.202 0.000 2.838 1083 T HA 0.451 4.868 4.350 0.111 0.000 0.292 1083 T C 0.774 175.589 174.700 0.193 0.000 1.113 1083 T CA -0.851 61.345 62.100 0.160 0.000 1.008 1083 T CB 0.774 69.704 68.868 0.103 0.000 1.259 1083 T HN 0.460 nan 8.240 nan 0.000 0.520 1084 I N 0.353 121.026 120.570 0.172 0.000 2.286 1084 I HA -0.175 4.062 4.170 0.111 0.000 0.248 1084 I C 2.632 178.858 176.117 0.181 0.000 1.115 1084 I CA 1.210 62.642 61.300 0.220 0.000 1.392 1084 I CB -0.658 37.454 38.000 0.187 0.000 1.065 1084 I HN 0.576 nan 8.210 nan 0.000 0.418 1085 Q N 0.899 120.769 119.800 0.117 0.000 2.167 1085 Q HA -0.142 4.264 4.340 0.111 0.000 0.202 1085 Q C 2.450 178.546 176.000 0.159 0.000 0.970 1085 Q CA 1.905 57.760 55.803 0.087 0.000 0.855 1085 Q CB -0.357 28.422 28.738 0.068 0.000 0.911 1085 Q HN 0.660 nan 8.270 nan 0.000 0.438 1086 S N -0.123 115.686 115.700 0.182 0.000 2.489 1086 S HA -0.086 4.451 4.470 0.111 0.000 0.228 1086 S C 1.131 175.947 174.600 0.360 0.000 0.995 1086 S CA 0.864 59.199 58.200 0.226 0.000 0.934 1086 S CB -0.007 63.268 63.200 0.125 0.000 0.771 1086 S HN 0.172 nan 8.310 nan 0.000 0.522 1087 D N 1.735 122.356 120.400 0.368 0.000 2.149 1087 D HA 0.025 4.731 4.640 0.111 0.000 0.201 1087 D C 2.019 178.617 176.300 0.497 0.000 0.972 1087 D CA 0.697 54.987 54.000 0.484 0.000 0.835 1087 D CB -0.356 40.784 40.800 0.567 0.000 0.966 1087 D HN 0.308 nan 8.370 nan 0.000 0.476 1088 V N 0.949 120.988 119.914 0.209 0.000 2.407 1088 V HA -0.187 3.999 4.120 0.111 0.000 0.248 1088 V C 2.146 178.412 176.094 0.287 0.000 1.055 1088 V CA 1.117 63.408 62.300 -0.015 0.000 1.049 1088 V CB -0.422 31.210 31.823 -0.317 0.000 0.662 1088 V HN 0.404 nan 8.190 nan 0.000 0.455 1089 W N 1.150 122.584 121.300 0.224 0.000 2.333 1089 W HA -0.224 4.515 4.660 0.130 0.000 0.316 1089 W C 2.511 179.313 176.519 0.472 0.000 1.215 1089 W CA 2.179 59.744 57.345 0.366 0.000 1.278 1089 W CB -0.572 29.076 29.460 0.314 0.000 1.154 1089 W HN 0.325 nan 8.180 nan 0.000 0.486 1090 S N 0.809 116.951 115.700 0.737 0.000 2.370 1090 S HA -0.257 4.279 4.470 0.111 0.000 0.226 1090 S C 1.552 176.485 174.600 0.554 0.000 1.033 1090 S CA 1.709 60.318 58.200 0.681 0.000 1.011 1090 S CB -1.120 62.460 63.200 0.634 0.000 0.852 1090 S HN 0.330 nan 8.310 nan 0.000 0.457 1091 F N 2.513 122.679 119.950 0.361 0.000 2.250 1091 F HA -0.048 4.543 4.527 0.107 0.000 0.301 1091 F C 2.142 178.044 175.800 0.170 0.000 1.077 1091 F CA 1.049 59.222 58.000 0.289 0.000 1.348 1091 F CB -0.780 38.420 39.000 0.333 0.000 1.040 1091 F HN 0.213 nan 8.300 nan 0.000 0.509 1092 G N -0.290 108.547 108.800 0.061 0.000 2.402 1092 G HA2 -0.177 3.850 3.960 0.111 0.000 0.216 1092 G HA3 -0.177 3.850 3.960 0.111 0.000 0.216 1092 G C 1.682 176.623 174.900 0.068 0.000 1.162 1092 G CA 1.094 45.983 45.100 -0.352 0.000 0.777 1092 G HN 0.309 nan 8.290 nan 0.000 0.539 1093 V N 1.051 121.220 119.914 0.425 0.000 2.343 1093 V HA -0.145 4.042 4.120 0.111 0.000 0.247 1093 V C 2.663 178.972 176.094 0.358 0.000 1.051 1093 V CA 1.569 64.077 62.300 0.347 0.000 1.036 1093 V CB -0.696 31.138 31.823 0.019 0.000 0.654 1093 V HN 0.336 nan 8.190 nan 0.000 0.451 1094 L N -0.083 121.337 121.223 0.329 0.000 2.017 1094 L HA -0.137 4.269 4.340 0.111 0.000 0.208 1094 L C 2.256 179.193 176.870 0.113 0.000 1.073 1094 L CA 1.832 56.819 54.840 0.245 0.000 0.745 1094 L CB -0.577 41.564 42.059 0.137 0.000 0.894 1094 L HN 0.194 nan 8.230 nan 0.000 0.432 1095 L N -1.873 119.312 121.223 -0.063 0.000 2.042 1095 L HA -0.274 4.133 4.340 0.111 0.000 0.210 1095 L C 2.440 179.492 176.870 0.303 0.000 1.076 1095 L CA 2.001 56.868 54.840 0.046 0.000 0.749 1095 L CB -0.805 41.171 42.059 -0.139 0.000 0.893 1095 L HN 0.529 nan 8.230 nan 0.000 0.432 1096 W N 1.284 122.658 121.300 0.123 0.000 2.355 1096 W HA -0.202 4.513 4.660 0.092 0.000 0.309 1096 W C 2.477 179.087 176.519 0.152 0.000 1.206 1096 W CA 1.748 59.199 57.345 0.178 0.000 1.284 1096 W CB -0.000 29.590 29.460 0.216 0.000 1.145 1096 W HN 0.093 nan 8.180 nan 0.000 0.502 1097 E N 0.119 120.585 120.200 0.443 0.000 2.058 1097 E HA -0.276 4.141 4.350 0.111 0.000 0.194 1097 E C 2.098 178.717 176.600 0.031 0.000 0.997 1097 E CA 1.929 58.489 56.400 0.267 0.000 0.801 1097 E CB -0.574 29.344 29.700 0.364 0.000 0.746 1097 E HN 0.378 nan 8.360 nan 0.000 0.450 1098 I N 0.091 120.684 120.570 0.038 0.000 2.163 1098 I HA -0.264 3.972 4.170 0.111 0.000 0.243 1098 I C 1.684 177.595 176.117 -0.344 0.000 1.085 1098 I CA 1.317 62.533 61.300 -0.141 0.000 1.347 1098 I CB -0.120 37.785 38.000 -0.159 0.000 1.044 1098 I HN 0.040 nan 8.210 nan 0.000 0.408 1099 F N 0.013 119.881 119.950 -0.136 0.000 2.765 1099 F HA 0.014 4.637 4.527 0.161 0.000 0.302 1099 F C 2.276 177.936 175.800 -0.232 0.000 1.111 1099 F CA 0.298 58.203 58.000 -0.158 0.000 1.359 1099 F CB -0.163 38.774 39.000 -0.105 0.000 1.097 1099 F HN 0.051 nan 8.300 nan 0.000 0.577 1100 S N -0.689 114.833 115.700 -0.297 0.000 2.540 1100 S HA 0.144 4.681 4.470 0.111 0.000 0.218 1100 S C 0.781 175.286 174.600 -0.157 0.000 0.977 1100 S CA -0.159 57.814 58.200 -0.377 0.000 0.918 1100 S CB -0.457 62.156 63.200 -0.978 0.000 0.806 1100 S HN 0.294 nan 8.310 nan 0.000 0.496 1101 L N 1.156 122.222 121.223 -0.263 0.000 3.677 1101 L HA -0.210 4.196 4.340 0.111 0.000 0.464 1101 L C 1.021 177.784 176.870 -0.178 0.000 1.278 1101 L CA 0.352 54.985 54.840 -0.345 0.000 0.806 1101 L CB -1.979 39.681 42.059 -0.665 0.000 1.610 1101 L HN 0.762 nan 8.230 nan 0.000 0.867 1102 G N -1.316 107.426 108.800 -0.097 0.000 2.142 1102 G HA2 0.011 4.038 3.960 0.111 0.000 0.225 1102 G HA3 0.011 4.038 3.960 0.111 0.000 0.225 1102 G C 0.315 175.247 174.900 0.054 0.000 1.015 1102 G CA 0.133 45.232 45.100 -0.001 0.000 0.716 1102 G HN 1.258 nan 8.290 nan 0.000 0.508 1103 A N -0.345 122.506 122.820 0.052 0.000 2.257 1103 A HA 0.845 5.232 4.320 0.111 0.000 0.289 1103 A C 0.845 178.649 177.584 0.367 0.000 1.095 1103 A CA 0.508 52.639 52.037 0.156 0.000 0.836 1103 A CB 0.846 19.893 19.000 0.079 0.000 1.111 1103 A HN 1.040 nan 8.150 nan 0.000 0.497 1104 S N 2.167 118.062 115.700 0.326 0.000 2.489 1104 S HA 0.449 4.986 4.470 0.111 0.000 0.277 1104 S C -2.267 172.386 174.600 0.088 0.000 1.230 1104 S CA -0.945 57.404 58.200 0.248 0.000 1.053 1104 S CB 0.415 63.705 63.200 0.151 0.000 0.955 1104 S HN 0.561 nan 8.310 nan 0.000 0.488 1105 P HA -0.009 nan 4.420 nan 0.000 0.268 1105 P C -0.935 175.928 177.300 -0.728 0.000 1.208 1105 P CA 0.052 62.510 63.100 -1.070 0.000 0.777 1105 P CB -0.121 30.865 31.700 -1.190 0.000 0.875 1106 Y N -1.676 118.228 120.300 -0.660 0.000 2.976 1106 Y HA -0.168 4.451 4.550 0.114 0.000 0.184 1106 Y C -1.774 173.974 175.900 -0.252 0.000 1.493 1106 Y CA -0.449 57.412 58.100 -0.399 0.000 0.851 1106 Y CB -2.813 35.409 38.460 -0.396 0.000 1.355 1106 Y HN 0.377 nan 8.280 nan 0.000 0.382 1107 P HA 0.284 nan 4.420 nan 0.000 0.267 1107 P C 0.945 178.245 177.300 -0.000 0.000 1.209 1107 P CA 1.316 64.417 63.100 0.002 0.000 0.763 1107 P CB 1.007 32.743 31.700 0.059 0.000 0.816 1108 G N 1.912 110.707 108.800 -0.009 0.000 2.295 1108 G HA2 -0.153 3.873 3.960 0.111 0.000 0.287 1108 G HA3 -0.153 3.873 3.960 0.111 0.000 0.287 1108 G C -0.194 174.686 174.900 -0.033 0.000 1.055 1108 G CA -0.184 44.907 45.100 -0.015 0.000 0.922 1108 G HN 0.499 nan 8.290 nan 0.000 0.503 1109 V N -0.288 119.584 119.914 -0.070 0.000 2.483 1109 V HA 0.427 4.614 4.120 0.111 0.000 0.297 1109 V C 0.526 176.511 176.094 -0.181 0.000 1.027 1109 V CA -1.235 60.996 62.300 -0.115 0.000 0.855 1109 V CB 1.831 33.565 31.823 -0.149 0.000 0.995 1109 V HN 0.369 nan 8.190 nan 0.000 0.424 1110 K N 4.046 124.364 120.400 -0.136 0.000 2.295 1110 K HA 0.397 4.784 4.320 0.111 0.000 0.270 1110 K C -0.317 176.151 176.600 -0.221 0.000 1.011 1110 K CA -0.364 55.840 56.287 -0.138 0.000 0.953 1110 K CB 0.634 33.093 32.500 -0.069 0.000 0.956 1110 K HN 0.484 nan 8.250 nan 0.000 0.477 1111 I N 4.329 124.769 120.570 -0.218 0.000 2.256 1111 I HA 0.118 4.354 4.170 0.111 0.000 0.294 1111 I C -0.178 175.910 176.117 -0.049 0.000 1.127 1111 I CA -0.288 60.864 61.300 -0.246 0.000 1.247 1111 I CB -1.126 36.740 38.000 -0.223 0.000 1.460 1111 I HN 0.673 nan 8.210 nan 0.000 0.511 1112 D N 3.760 124.182 120.400 0.036 0.000 2.958 1112 D HA 0.255 4.962 4.640 0.111 0.000 0.306 1112 D C 0.643 177.003 176.300 0.101 0.000 1.226 1112 D CA -0.516 53.518 54.000 0.057 0.000 1.032 1112 D CB 0.797 41.613 40.800 0.027 0.000 1.400 1112 D HN 0.003 nan 8.370 nan 0.000 0.587 1113 E N 0.090 120.331 120.200 0.069 0.000 2.106 1113 E HA -0.135 4.281 4.350 0.111 0.000 0.192 1113 E C 1.510 178.145 176.600 0.058 0.000 0.984 1113 E CA 1.083 57.524 56.400 0.069 0.000 0.806 1113 E CB -0.108 29.622 29.700 0.050 0.000 0.750 1113 E HN 0.561 nan 8.360 nan 0.000 0.458 1114 E N -0.024 120.209 120.200 0.055 0.000 2.153 1114 E HA -0.155 4.261 4.350 0.111 0.000 0.194 1114 E C 1.885 178.518 176.600 0.054 0.000 0.988 1114 E CA 0.521 56.946 56.400 0.041 0.000 0.811 1114 E CB -0.226 29.496 29.700 0.036 0.000 0.746 1114 E HN 0.153 nan 8.360 nan 0.000 0.466 1115 F N 1.381 121.277 119.950 -0.090 0.000 2.075 1115 F HA -0.225 4.367 4.527 0.108 0.000 0.297 1115 F C 2.193 177.906 175.800 -0.145 0.000 1.113 1115 F CA 1.203 59.108 58.000 -0.159 0.000 1.218 1115 F CB -0.593 38.277 39.000 -0.216 0.000 0.984 1115 F HN 0.006 nan 8.300 nan 0.000 0.472 1116 C N 0.909 120.058 119.300 -0.252 0.000 2.422 1116 C HA -0.089 4.437 4.460 0.111 0.000 0.279 1116 C C 2.848 177.786 174.990 -0.087 0.000 1.305 1116 C CA 1.063 59.919 59.018 -0.271 0.000 1.757 1116 C CB -1.472 26.247 27.740 -0.034 0.000 1.962 1116 C HN 0.509 nan 8.230 nan 0.000 0.499 1117 R N 0.896 121.370 120.500 -0.042 0.000 2.066 1117 R HA -0.050 4.356 4.340 0.111 0.000 0.232 1117 R C 2.473 178.729 176.300 -0.074 0.000 1.131 1117 R CA 1.148 57.227 56.100 -0.035 0.000 0.955 1117 R CB -0.254 30.032 30.300 -0.022 0.000 0.851 1117 R HN 0.478 nan 8.270 nan 0.000 0.432 1118 R N 0.190 120.632 120.500 -0.096 0.000 2.152 1118 R HA -0.122 4.285 4.340 0.111 0.000 0.232 1118 R C 2.230 178.450 176.300 -0.133 0.000 1.117 1118 R CA 0.842 56.887 56.100 -0.092 0.000 0.981 1118 R CB -0.234 30.029 30.300 -0.063 0.000 0.870 1118 R HN 0.176 nan 8.270 nan 0.000 0.451 1119 L N 1.265 122.338 121.223 -0.251 0.000 2.093 1119 L HA -0.149 4.257 4.340 0.111 0.000 0.208 1119 L C 1.941 178.741 176.870 -0.117 0.000 1.085 1119 L CA 1.784 56.469 54.840 -0.258 0.000 0.755 1119 L CB -0.149 41.593 42.059 -0.528 0.000 0.904 1119 L HN -0.032 nan 8.230 nan 0.000 0.435 1120 K N -0.748 119.597 120.400 -0.090 0.000 2.148 1120 K HA -0.135 4.252 4.320 0.111 0.000 0.204 1120 K C 1.872 178.443 176.600 -0.048 0.000 1.050 1120 K CA 1.260 57.518 56.287 -0.049 0.000 0.942 1120 K CB -0.027 32.446 32.500 -0.046 0.000 0.724 1120 K HN 0.420 nan 8.250 nan 0.000 0.446 1121 E N -0.651 119.518 120.200 -0.051 0.000 2.268 1121 E HA -0.097 4.319 4.350 0.111 0.000 0.195 1121 E C 0.861 177.444 176.600 -0.028 0.000 0.995 1121 E CA 0.753 57.130 56.400 -0.039 0.000 0.836 1121 E CB 0.143 29.821 29.700 -0.036 0.000 0.763 1121 E HN 0.521 nan 8.360 nan 0.000 0.491 1122 G N 1.299 110.086 108.800 -0.022 0.000 2.138 1122 G HA2 -0.196 3.831 3.960 0.111 0.000 0.193 1122 G HA3 -0.196 3.831 3.960 0.111 0.000 0.193 1122 G C 0.173 175.078 174.900 0.008 0.000 0.998 1122 G CA 0.076 45.174 45.100 -0.002 0.000 0.668 1122 G HN 0.160 nan 8.290 nan 0.000 0.516 1123 T N 2.346 116.896 114.554 -0.007 0.000 2.814 1123 T HA 0.623 5.039 4.350 0.111 0.000 0.297 1123 T C 0.572 175.275 174.700 0.005 0.000 0.956 1123 T CA -0.017 62.086 62.100 0.005 0.000 1.123 1123 T CB 1.515 70.381 68.868 -0.003 0.000 0.902 1123 T HN 0.349 nan 8.240 nan 0.000 0.528 1124 R N 2.013 122.529 120.500 0.027 0.000 2.960 1124 R HA 0.519 4.925 4.340 0.111 0.000 0.249 1124 R C -0.026 176.273 176.300 -0.003 0.000 1.192 1124 R CA -1.128 54.956 56.100 -0.025 0.000 1.035 1124 R CB 1.032 31.358 30.300 0.042 0.000 1.234 1124 R HN 0.562 nan 8.270 nan 0.000 0.493 1125 M N 1.593 121.093 119.600 -0.167 0.000 2.233 1125 M HA 0.251 4.797 4.480 0.111 0.000 0.350 1125 M C 0.528 176.955 176.300 0.212 0.000 1.176 1125 M CA 0.292 55.511 55.300 -0.135 0.000 1.150 1125 M CB 0.617 32.837 32.600 -0.635 0.000 1.530 1125 M HN 0.110 nan 8.290 nan 0.000 0.459 1126 R N 1.244 121.843 120.500 0.164 0.000 2.679 1126 R HA 0.417 4.823 4.340 0.111 0.000 0.269 1126 R C -0.018 176.301 176.300 0.031 0.000 1.076 1126 R CA -0.519 55.650 56.100 0.116 0.000 1.160 1126 R CB 0.433 30.763 30.300 0.051 0.000 1.054 1126 R HN 0.797 nan 8.270 nan 0.000 0.507 1127 A N 4.220 126.706 122.820 -0.555 0.000 2.567 1127 A HA 0.114 4.501 4.320 0.111 0.000 0.240 1127 A C -1.774 175.667 177.584 -0.238 0.000 1.053 1127 A CA -0.843 50.745 52.037 -0.749 0.000 0.755 1127 A CB -0.522 17.885 19.000 -0.989 0.000 0.978 1127 A HN 0.467 nan 8.150 nan 0.000 0.507 1128 P HA 0.152 nan 4.420 nan 0.000 0.274 1128 P C -0.150 176.958 177.300 -0.319 0.000 1.246 1128 P CA -0.362 62.501 63.100 -0.396 0.000 0.795 1128 P CB 0.625 31.825 31.700 -0.833 0.000 1.006 1129 D N -0.208 119.951 120.400 -0.402 0.000 2.149 1129 D HA -0.158 4.549 4.640 0.111 0.000 0.198 1129 D C 0.729 176.667 176.300 -0.603 0.000 0.990 1129 D CA 1.958 55.609 54.000 -0.582 0.000 0.839 1129 D CB -0.429 39.825 40.800 -0.910 0.000 0.948 1129 D HN 0.513 nan 8.370 nan 0.000 0.460 1130 Y N -0.594 119.621 120.300 -0.141 0.000 2.720 1130 Y HA 0.277 4.892 4.550 0.108 0.000 0.277 1130 Y C 0.807 176.788 175.900 0.135 0.000 1.144 1130 Y CA -0.476 57.598 58.100 -0.044 0.000 1.221 1130 Y CB 0.156 38.470 38.460 -0.243 0.000 1.163 1130 Y HN -0.293 nan 8.280 nan 0.000 0.537 1131 T N 1.290 115.914 114.554 0.116 0.000 2.904 1131 T HA 0.332 4.749 4.350 0.111 0.000 0.290 1131 T C 0.543 175.220 174.700 -0.038 0.000 1.018 1131 T CA -0.347 61.742 62.100 -0.019 0.000 1.075 1131 T CB 0.643 69.415 68.868 -0.159 0.000 0.986 1131 T HN 0.401 nan 8.240 nan 0.000 0.523 1132 T N 2.669 117.147 114.554 -0.127 0.000 2.918 1132 T HA 0.432 4.849 4.350 0.111 0.000 0.283 1132 T C -1.847 172.822 174.700 -0.050 0.000 1.001 1132 T CA -1.715 60.352 62.100 -0.056 0.000 1.041 1132 T CB 1.016 69.858 68.868 -0.044 0.000 1.028 1132 T HN 0.301 nan 8.240 nan 0.000 0.511 1133 P HA -0.112 nan 4.420 nan 0.000 0.215 1133 P C 1.307 178.629 177.300 0.037 0.000 1.157 1133 P CA 1.120 64.243 63.100 0.038 0.000 0.874 1133 P CB 0.069 31.789 31.700 0.033 0.000 0.790 1134 E N -1.508 118.699 120.200 0.010 0.000 2.085 1134 E HA -0.189 4.227 4.350 0.111 0.000 0.194 1134 E C 1.944 178.543 176.600 -0.001 0.000 0.994 1134 E CA 1.279 57.696 56.400 0.028 0.000 0.801 1134 E CB -0.833 28.892 29.700 0.041 0.000 0.743 1134 E HN 0.129 nan 8.360 nan 0.000 0.453 1135 M N -0.984 118.556 119.600 -0.100 0.000 2.200 1135 M HA -0.091 4.456 4.480 0.111 0.000 0.265 1135 M C 1.823 178.017 176.300 -0.178 0.000 1.066 1135 M CA 1.253 56.415 55.300 -0.229 0.000 1.127 1135 M CB -0.331 31.885 32.600 -0.641 0.000 1.379 1135 M HN 0.205 nan 8.290 nan 0.000 0.420 1136 Y N 0.160 120.322 120.300 -0.230 0.000 2.242 1136 Y HA -0.227 4.307 4.550 -0.027 0.000 0.291 1136 Y C 2.358 178.175 175.900 -0.139 0.000 1.137 1136 Y CA 2.075 60.080 58.100 -0.158 0.000 1.181 1136 Y CB -0.638 37.776 38.460 -0.077 0.000 0.989 1136 Y HN 0.354 nan 8.280 nan 0.000 0.527 1137 Q N -0.205 119.488 119.800 -0.179 0.000 2.096 1137 Q HA -0.150 4.256 4.340 0.111 0.000 0.204 1137 Q C 2.133 177.975 176.000 -0.264 0.000 0.982 1137 Q CA 2.663 58.327 55.803 -0.232 0.000 0.850 1137 Q CB -0.620 28.056 28.738 -0.102 0.000 0.901 1137 Q HN 0.459 nan 8.270 nan 0.000 0.422 1138 T N 0.312 114.742 114.554 -0.207 0.000 2.746 1138 T HA -0.144 4.273 4.350 0.111 0.000 0.267 1138 T C 1.722 176.211 174.700 -0.352 0.000 1.039 1138 T CA 1.656 63.636 62.100 -0.200 0.000 1.142 1138 T CB -0.199 68.639 68.868 -0.049 0.000 0.866 1138 T HN 0.316 nan 8.240 nan 0.000 0.444 1139 M N 0.583 119.879 119.600 -0.508 0.000 2.080 1139 M HA -0.039 4.507 4.480 0.111 0.000 0.260 1139 M C 2.267 177.844 176.300 -1.205 0.000 1.068 1139 M CA 1.676 56.367 55.300 -1.015 0.000 1.109 1139 M CB -0.755 31.248 32.600 -0.994 0.000 1.342 1139 M HN 0.181 nan 8.290 nan 0.000 0.405 1140 L N -0.042 120.748 121.223 -0.721 0.000 2.046 1140 L HA -0.244 4.162 4.340 0.111 0.000 0.208 1140 L C 2.022 178.769 176.870 -0.205 0.000 1.077 1140 L CA 1.032 55.661 54.840 -0.352 0.000 0.747 1140 L CB -0.907 40.938 42.059 -0.356 0.000 0.896 1140 L HN 0.281 nan 8.230 nan 0.000 0.432 1141 D N -0.333 119.927 120.400 -0.235 0.000 2.104 1141 D HA -0.179 4.528 4.640 0.111 0.000 0.194 1141 D C 2.251 178.494 176.300 -0.094 0.000 0.994 1141 D CA 1.390 55.317 54.000 -0.121 0.000 0.830 1141 D CB -0.500 40.208 40.800 -0.153 0.000 0.959 1141 D HN 0.348 nan 8.370 nan 0.000 0.452 1142 C N 0.115 119.267 119.300 -0.247 0.000 2.419 1142 C HA -0.125 4.401 4.460 0.111 0.000 0.281 1142 C C 1.606 176.559 174.990 -0.061 0.000 1.336 1142 C CA -0.036 58.857 59.018 -0.208 0.000 1.770 1142 C CB -0.952 26.566 27.740 -0.369 0.000 1.929 1142 C HN 0.440 nan 8.230 nan 0.000 0.509 1143 W N 0.031 121.222 121.300 -0.181 0.000 3.305 1143 W HA 0.294 5.025 4.660 0.119 0.000 0.392 1143 W C 0.796 177.396 176.519 0.135 0.000 1.121 1143 W CA -0.885 56.246 57.345 -0.357 0.000 1.909 1143 W CB -1.661 27.361 29.460 -0.730 0.000 1.065 1143 W HN 0.499 nan 8.180 nan 0.000 0.714 1144 H N -0.540 118.697 119.070 0.278 0.000 2.964 1144 H HA 0.211 4.830 4.556 0.105 0.000 0.328 1144 H C 1.798 177.312 175.328 0.310 0.000 1.030 1144 H CA 1.249 57.432 56.048 0.227 0.000 1.445 1144 H CB 1.131 30.962 29.762 0.114 0.000 1.449 1144 H HN 0.143 nan 8.280 nan 0.000 0.581 1145 G N 4.087 112.948 108.800 0.100 0.000 2.559 1145 G HA2 -0.143 3.884 3.960 0.111 0.000 0.216 1145 G HA3 -0.143 3.884 3.960 0.111 0.000 0.216 1145 G C 0.312 175.328 174.900 0.194 0.000 1.126 1145 G CA 0.232 45.418 45.100 0.144 0.000 0.778 1145 G HN 0.554 nan 8.290 nan 0.000 0.543 1146 E N 0.383 120.835 120.200 0.420 0.000 2.073 1146 E HA 0.234 4.651 4.350 0.111 0.000 0.269 1146 E C -1.443 175.276 176.600 0.198 0.000 0.917 1146 E CA -2.559 54.007 56.400 0.277 0.000 0.757 1146 E CB 1.972 31.838 29.700 0.276 0.000 1.111 1146 E HN -0.008 nan 8.360 nan 0.000 0.410 1147 P HA -0.260 nan 4.420 nan 0.000 0.219 1147 P C 1.197 178.526 177.300 0.049 0.000 1.158 1147 P CA 1.727 64.882 63.100 0.092 0.000 0.895 1147 P CB 0.095 31.828 31.700 0.055 0.000 0.792 1148 S N -1.940 113.773 115.700 0.022 0.000 2.515 1148 S HA -0.100 4.436 4.470 0.111 0.000 0.231 1148 S C 1.976 176.537 174.600 -0.064 0.000 0.987 1148 S CA 0.764 58.956 58.200 -0.012 0.000 0.936 1148 S CB -0.642 62.553 63.200 -0.008 0.000 0.766 1148 S HN 0.065 nan 8.310 nan 0.000 0.528 1149 Q N 0.868 120.599 119.800 -0.115 0.000 2.384 1149 Q HA 0.332 4.738 4.340 0.111 0.000 0.207 1149 Q C 0.416 176.247 176.000 -0.280 0.000 0.904 1149 Q CA 0.032 55.651 55.803 -0.307 0.000 0.933 1149 Q CB 0.236 28.539 28.738 -0.725 0.000 1.077 1149 Q HN 0.537 nan 8.270 nan 0.000 0.522 1150 R N 1.757 122.193 120.500 -0.107 0.000 2.694 1150 R HA 0.135 4.542 4.340 0.111 0.000 0.268 1150 R C -2.078 174.165 176.300 -0.096 0.000 1.061 1150 R CA -1.274 54.799 56.100 -0.044 0.000 1.133 1150 R CB -0.225 30.102 30.300 0.044 0.000 1.020 1150 R HN 0.151 nan 8.270 nan 0.000 0.475 1151 P HA -0.017 nan 4.420 nan 0.000 0.271 1151 P C -0.450 176.745 177.300 -0.175 0.000 1.233 1151 P CA -0.227 62.796 63.100 -0.128 0.000 0.789 1151 P CB 0.502 32.125 31.700 -0.127 0.000 0.951 1152 T N -2.467 112.000 114.554 -0.144 0.000 2.902 1152 T HA 0.301 4.718 4.350 0.111 0.000 0.280 1152 T C 1.060 175.648 174.700 -0.186 0.000 0.992 1152 T CA -0.386 61.615 62.100 -0.164 0.000 1.015 1152 T CB 0.150 68.989 68.868 -0.049 0.000 1.044 1152 T HN 0.078 nan 8.240 nan 0.000 0.520 1153 F N 0.736 120.640 119.950 -0.077 0.000 2.216 1153 F HA -0.031 4.564 4.527 0.113 0.000 0.300 1153 F C 2.981 178.728 175.800 -0.088 0.000 1.085 1153 F CA 1.297 59.212 58.000 -0.142 0.000 1.326 1153 F CB -0.926 37.980 39.000 -0.158 0.000 1.027 1153 F HN 0.569 nan 8.300 nan 0.000 0.497 1154 S N -0.310 115.467 115.700 0.128 0.000 2.368 1154 S HA -0.207 4.329 4.470 0.111 0.000 0.225 1154 S C 1.877 176.523 174.600 0.076 0.000 1.030 1154 S CA 1.453 59.706 58.200 0.088 0.000 0.999 1154 S CB -0.430 62.810 63.200 0.067 0.000 0.844 1154 S HN 0.458 nan 8.310 nan 0.000 0.459 1155 E N 0.930 121.156 120.200 0.043 0.000 2.110 1155 E HA -0.079 4.337 4.350 0.111 0.000 0.193 1155 E C 1.990 178.636 176.600 0.076 0.000 0.988 1155 E CA 0.826 57.249 56.400 0.038 0.000 0.804 1155 E CB -0.300 29.392 29.700 -0.013 0.000 0.745 1155 E HN 0.421 nan 8.360 nan 0.000 0.458 1156 L N 0.285 121.542 121.223 0.058 0.000 2.056 1156 L HA -0.164 4.243 4.340 0.111 0.000 0.207 1156 L C 2.423 179.416 176.870 0.205 0.000 1.078 1156 L CA 0.624 55.531 54.840 0.113 0.000 0.749 1156 L CB -0.323 41.731 42.059 -0.007 0.000 0.901 1156 L HN 0.042 nan 8.230 nan 0.000 0.433 1157 V N -0.194 119.827 119.914 0.177 0.000 2.343 1157 V HA -0.273 3.914 4.120 0.111 0.000 0.247 1157 V C 2.397 178.687 176.094 0.327 0.000 1.051 1157 V CA 1.759 64.213 62.300 0.257 0.000 1.036 1157 V CB -0.503 31.404 31.823 0.140 0.000 0.654 1157 V HN 0.457 nan 8.190 nan 0.000 0.451 1158 E N -0.371 119.957 120.200 0.213 0.000 2.017 1158 E HA -0.290 4.127 4.350 0.111 0.000 0.193 1158 E C 2.228 178.922 176.600 0.157 0.000 0.997 1158 E CA 1.839 58.340 56.400 0.168 0.000 0.804 1158 E CB -0.302 29.474 29.700 0.126 0.000 0.757 1158 E HN 0.734 nan 8.360 nan 0.000 0.448 1159 H N 0.704 119.824 119.070 0.083 0.000 2.353 1159 H HA -0.054 4.559 4.556 0.095 0.000 0.300 1159 H C 2.026 177.391 175.328 0.062 0.000 1.090 1159 H CA 1.450 57.532 56.048 0.056 0.000 1.327 1159 H CB -0.139 29.651 29.762 0.046 0.000 1.383 1159 H HN 0.026 nan 8.280 nan 0.000 0.508 1160 L N -0.867 120.419 121.223 0.103 0.000 2.156 1160 L HA -0.009 4.397 4.340 0.111 0.000 0.208 1160 L C 2.779 179.570 176.870 -0.131 0.000 1.095 1160 L CA 0.932 55.814 54.840 0.069 0.000 0.770 1160 L CB -0.537 41.732 42.059 0.351 0.000 0.914 1160 L HN 0.464 nan 8.230 nan 0.000 0.439 1161 G N -0.265 108.422 108.800 -0.188 0.000 2.448 1161 G HA2 -0.242 3.784 3.960 0.111 0.000 0.219 1161 G HA3 -0.242 3.784 3.960 0.111 0.000 0.219 1161 G C 1.314 176.015 174.900 -0.330 0.000 1.127 1161 G CA 0.872 45.624 45.100 -0.579 0.000 0.766 1161 G HN 0.451 nan 8.290 nan 0.000 0.552 1162 N N -0.192 118.383 118.700 -0.208 0.000 2.250 1162 N HA 0.076 4.882 4.740 0.111 0.000 0.181 1162 N C 2.091 177.478 175.510 -0.205 0.000 1.017 1162 N CA 0.248 53.191 53.050 -0.178 0.000 0.866 1162 N CB -0.098 38.308 38.487 -0.134 0.000 0.985 1162 N HN 0.201 nan 8.380 nan 0.000 0.429 1163 L N 0.625 121.688 121.223 -0.267 0.000 2.131 1163 L HA -0.065 4.342 4.340 0.111 0.000 0.210 1163 L C 0.701 177.483 176.870 -0.147 0.000 1.092 1163 L CA 0.234 54.950 54.840 -0.207 0.000 0.759 1163 L CB -0.168 41.760 42.059 -0.218 0.000 0.903 1163 L HN 0.237 nan 8.230 nan 0.000 0.435 1164 L N 0.996 122.105 121.223 -0.191 0.000 2.450 1164 L HA 0.050 4.456 4.340 0.111 0.000 0.256 1164 L C -0.011 176.762 176.870 -0.162 0.000 1.374 1164 L CA 0.708 55.433 54.840 -0.191 0.000 1.210 1164 L CB -0.706 41.162 42.059 -0.319 0.000 1.394 1164 L HN 0.173 nan 8.230 nan 0.000 0.438 1165 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 1165 Q HA 0.000 4.407 4.340 0.111 0.000 0.214 1165 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 1165 Q CB 0.000 28.690 28.738 -0.079 0.000 1.108 1165 Q HN 0.000 nan 8.270 nan 0.000 0.481