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 1fvr_1_A DATA FIRST_RESID 813 DATA SEQUENCE PTIYPVLDWN DIKFQDVIGE GNFGQVLKAR IKKDGLRMDA AIKRMKEYXX DATA SEQUENCE XXXXRDFAGE LEVLCKLGHH PNIINLLGAC EHRGYLYLAI EYAPHGNLLD DATA SEQUENCE FLRKSRVLET DPAFAIANST ASTLSSQQLL HFAADVARGM DYLSQKQFIH DATA SEQUENCE RDLAARNILV GENYVAKIAD FGLSRGQEVY VKKXXXXLPV RWMAIESLNY DATA SEQUENCE SVYTTNSDVW SYGVLLWEIV SLGGTPYCGM TCAELYEKLP QGYRLEKPLN DATA SEQUENCE CDDEVYDLMR QCWREKPYER PSFAQILVSL NRMLEERKTY VNTTLYEKFT DATA SEQUENCE YAGIDCSAE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 813 P C 0.000 177.299 177.300 -0.001 0.000 1.155 813 P CA 0.000 63.105 63.100 0.008 0.000 0.800 813 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 814 T N 1.965 116.514 114.554 -0.008 0.000 2.841 814 T HA 0.623 4.979 4.350 0.009 0.000 0.285 814 T C -0.018 174.529 174.700 -0.255 0.000 0.991 814 T CA -0.358 61.638 62.100 -0.173 0.000 0.966 814 T CB 1.181 69.864 68.868 -0.307 0.000 0.962 814 T HN 0.507 nan 8.240 nan 0.000 0.438 815 I N 3.778 124.196 120.570 -0.254 0.000 2.321 815 I HA 0.398 4.574 4.170 0.009 0.000 0.291 815 I C -0.790 175.200 176.117 -0.212 0.000 0.998 815 I CA -0.803 60.436 61.300 -0.103 0.000 1.227 815 I CB 0.700 38.716 38.000 0.025 0.000 1.368 815 I HN 0.584 nan 8.210 nan 0.000 0.466 816 Y N 6.820 127.179 120.300 0.098 0.000 2.534 816 Y HA 0.517 5.073 4.550 0.011 0.000 0.329 816 Y C -1.919 174.043 175.900 0.103 0.000 1.154 816 Y CA -2.591 55.565 58.100 0.094 0.000 1.192 816 Y CB 0.168 38.676 38.460 0.081 0.000 1.275 816 Y HN 0.397 nan 8.280 nan 0.000 0.491 817 P HA 0.133 nan 4.420 nan 0.000 0.274 817 P C -0.853 176.539 177.300 0.153 0.000 1.246 817 P CA -0.297 62.948 63.100 0.241 0.000 0.795 817 P CB 1.205 32.996 31.700 0.151 0.000 1.006 818 V N 2.237 122.240 119.914 0.148 0.000 2.455 818 V HA 0.119 4.244 4.120 0.009 0.000 0.273 818 V C 0.727 176.873 176.094 0.087 0.000 1.045 818 V CA -0.143 62.209 62.300 0.088 0.000 0.976 818 V CB 0.061 31.940 31.823 0.093 0.000 0.993 818 V HN 0.309 nan 8.190 nan 0.000 0.475 819 L N 3.938 125.211 121.223 0.083 0.000 2.343 819 L HA 0.517 4.863 4.340 0.009 0.000 0.275 819 L C -0.077 176.840 176.870 0.078 0.000 1.056 819 L CA -0.589 54.289 54.840 0.063 0.000 0.804 819 L CB 1.455 43.543 42.059 0.049 0.000 1.203 819 L HN 0.566 nan 8.230 nan 0.000 0.440 820 D N 0.961 121.389 120.400 0.047 0.000 2.249 820 D HA 0.006 4.652 4.640 0.009 0.000 0.246 820 D C 0.724 177.056 176.300 0.053 0.000 1.114 820 D CA -0.336 53.707 54.000 0.073 0.000 0.854 820 D CB 0.966 41.793 40.800 0.046 0.000 1.132 820 D HN 0.504 nan 8.370 nan 0.000 0.461 821 W N 4.599 125.852 121.300 -0.079 0.000 2.305 821 W HA -0.256 4.410 4.660 0.010 0.000 0.308 821 W C 0.502 176.903 176.519 -0.195 0.000 1.226 821 W CA 1.053 58.290 57.345 -0.180 0.000 1.253 821 W CB -0.013 29.341 29.460 -0.176 0.000 1.146 821 W HN 0.508 nan 8.180 nan 0.000 0.507 822 N N 0.553 119.215 118.700 -0.064 0.000 2.550 822 N HA -0.107 4.638 4.740 0.009 0.000 0.186 822 N C 0.662 176.032 175.510 -0.233 0.000 1.110 822 N CA 1.116 54.067 53.050 -0.164 0.000 0.912 822 N CB -0.452 38.027 38.487 -0.013 0.000 0.968 822 N HN 0.250 nan 8.380 nan 0.000 0.448 823 D N 0.328 120.589 120.400 -0.232 0.000 2.350 823 D HA 0.157 4.803 4.640 0.009 0.000 0.213 823 D C 0.509 176.607 176.300 -0.337 0.000 1.031 823 D CA 0.088 53.956 54.000 -0.221 0.000 0.861 823 D CB 1.016 41.732 40.800 -0.140 0.000 0.926 823 D HN 0.245 nan 8.370 nan 0.000 0.520 824 I N 1.304 121.556 120.570 -0.530 0.000 2.342 824 I HA 0.152 4.328 4.170 0.009 0.000 0.291 824 I C 0.391 175.962 176.117 -0.911 0.000 1.010 824 I CA -0.424 60.428 61.300 -0.746 0.000 1.308 824 I CB 1.246 38.648 38.000 -0.997 0.000 1.400 824 I HN -0.396 nan 8.210 nan 0.000 0.488 825 K N 7.452 127.403 120.400 -0.750 0.000 2.450 825 K HA 0.466 4.792 4.320 0.009 0.000 0.257 825 K C -1.289 174.957 176.600 -0.589 0.000 0.953 825 K CA -0.502 55.419 56.287 -0.610 0.000 0.844 825 K CB 0.952 33.244 32.500 -0.347 0.000 1.103 825 K HN 0.302 nan 8.250 nan 0.000 0.429 826 F N 2.981 122.788 119.950 -0.239 0.000 2.412 826 F HA 0.182 4.715 4.527 0.009 0.000 0.348 826 F C 1.406 177.118 175.800 -0.145 0.000 1.102 826 F CA -0.010 57.881 58.000 -0.182 0.000 1.196 826 F CB 1.534 40.441 39.000 -0.157 0.000 1.144 826 F HN 0.588 nan 8.300 nan 0.000 0.541 827 Q N 0.092 119.918 119.800 0.043 0.000 2.342 827 Q HA 0.202 4.548 4.340 0.009 0.000 0.261 827 Q C -0.565 175.425 176.000 -0.017 0.000 0.841 827 Q CA -0.041 55.748 55.803 -0.023 0.000 0.969 827 Q CB 1.272 29.955 28.738 -0.092 0.000 1.136 827 Q HN 0.612 nan 8.270 nan 0.000 0.528 828 D N -1.002 119.394 120.400 -0.008 0.000 2.764 828 D HA 0.281 4.927 4.640 0.009 0.000 0.293 828 D C -1.742 174.550 176.300 -0.012 0.000 1.287 828 D CA -0.475 53.516 54.000 -0.016 0.000 0.768 828 D CB 2.189 42.972 40.800 -0.028 0.000 1.288 828 D HN -0.171 nan 8.370 nan 0.000 0.426 829 V N 2.004 121.909 119.914 -0.015 0.000 2.495 829 V HA 0.702 4.827 4.120 0.009 0.000 0.298 829 V C 0.232 176.324 176.094 -0.002 0.000 1.031 829 V CA -0.489 61.801 62.300 -0.016 0.000 0.871 829 V CB 1.208 33.015 31.823 -0.027 0.000 0.988 829 V HN 0.513 nan 8.190 nan 0.000 0.432 830 I N 1.508 122.081 120.570 0.005 0.000 3.279 830 I HA 1.005 5.180 4.170 0.009 0.000 0.315 830 I C 0.057 176.184 176.117 0.017 0.000 1.225 830 I CA -0.950 60.362 61.300 0.020 0.000 0.947 830 I CB 2.346 40.375 38.000 0.048 0.000 1.293 830 I HN 0.622 nan 8.210 nan 0.000 0.468 831 G N 0.531 109.346 108.800 0.024 0.000 2.417 831 G HA2 0.612 4.577 3.960 0.009 0.000 0.334 831 G HA3 0.612 4.577 3.960 0.009 0.000 0.334 831 G C -1.241 173.678 174.900 0.032 0.000 1.150 831 G CA -0.330 44.785 45.100 0.026 0.000 0.923 831 G HN 0.850 nan 8.290 nan 0.000 0.485 832 E N 1.101 121.334 120.200 0.055 0.000 3.011 832 E HA 0.442 4.797 4.350 0.009 0.000 0.315 832 E C 0.795 177.504 176.600 0.182 0.000 1.176 832 E CA 0.226 56.670 56.400 0.074 0.000 0.819 832 E CB -0.146 29.553 29.700 -0.003 0.000 1.508 832 E HN 1.243 nan 8.360 nan 0.000 0.381 833 G N 3.466 112.338 108.800 0.120 0.000 2.582 833 G HA2 -0.453 3.513 3.960 0.009 0.000 0.288 833 G HA3 -0.453 3.513 3.960 0.009 0.000 0.288 833 G C 0.599 175.569 174.900 0.116 0.000 1.247 833 G CA 0.395 45.569 45.100 0.122 0.000 0.972 833 G HN 0.737 nan 8.290 nan 0.000 0.557 834 N N 0.170 118.924 118.700 0.091 0.000 2.571 834 N HA 0.112 4.858 4.740 0.009 0.000 0.189 834 N C 1.646 177.158 175.510 0.003 0.000 1.154 834 N CA 0.904 53.970 53.050 0.027 0.000 0.907 834 N CB -0.108 38.358 38.487 -0.035 0.000 0.977 834 N HN 0.420 nan 8.380 nan 0.000 0.449 835 F N 1.390 121.334 119.950 -0.009 0.000 2.661 835 F HA 0.156 4.689 4.527 0.010 0.000 0.298 835 F C 2.020 177.666 175.800 -0.255 0.000 1.137 835 F CA 0.792 58.652 58.000 -0.233 0.000 1.454 835 F CB -0.142 38.751 39.000 -0.179 0.000 1.103 835 F HN 0.238 nan 8.300 nan 0.000 0.577 836 G N -0.050 108.779 108.800 0.049 0.000 2.539 836 G HA2 -0.239 3.726 3.960 0.009 0.000 0.256 836 G HA3 -0.239 3.726 3.960 0.009 0.000 0.256 836 G C -0.455 174.451 174.900 0.011 0.000 1.233 836 G CA -0.681 44.424 45.100 0.008 0.000 0.936 836 G HN 0.071 nan 8.290 nan 0.000 0.571 837 Q N 0.522 120.314 119.800 -0.014 0.000 2.304 837 Q HA 0.488 4.834 4.340 0.009 0.000 0.260 837 Q C 0.635 176.615 176.000 -0.032 0.000 0.965 837 Q CA 0.374 56.167 55.803 -0.017 0.000 0.898 837 Q CB 1.439 30.163 28.738 -0.022 0.000 1.196 837 Q HN 1.493 nan 8.270 nan 0.000 0.402 838 V N -0.372 119.527 119.914 -0.025 0.000 3.130 838 V HA 0.595 4.721 4.120 0.009 0.000 0.310 838 V C -0.581 175.503 176.094 -0.015 0.000 1.158 838 V CA -1.261 61.018 62.300 -0.034 0.000 1.029 838 V CB 1.814 33.599 31.823 -0.064 0.000 1.057 838 V HN 0.610 nan 8.190 nan 0.000 0.436 839 L N 2.300 123.528 121.223 0.009 0.000 2.257 839 L HA 0.497 4.843 4.340 0.009 0.000 0.290 839 L C 0.426 177.325 176.870 0.047 0.000 1.044 839 L CA -0.248 54.618 54.840 0.044 0.000 0.810 839 L CB 1.118 43.239 42.059 0.105 0.000 1.193 839 L HN 0.769 nan 8.230 nan 0.000 0.425 840 K N 3.367 123.763 120.400 -0.007 0.000 2.416 840 K HA 0.556 4.882 4.320 0.009 0.000 0.283 840 K C -0.445 176.094 176.600 -0.102 0.000 1.037 840 K CA 0.023 56.242 56.287 -0.112 0.000 0.995 840 K CB 0.688 33.086 32.500 -0.170 0.000 0.938 840 K HN 0.733 nan 8.250 nan 0.000 0.475 841 A N 4.551 127.267 122.820 -0.173 0.000 2.533 841 A HA 0.654 4.980 4.320 0.009 0.000 0.293 841 A C -1.333 176.102 177.584 -0.249 0.000 1.228 841 A CA -0.942 50.979 52.037 -0.193 0.000 0.689 841 A CB 1.361 20.248 19.000 -0.189 0.000 1.303 841 A HN 0.725 nan 8.150 nan 0.000 0.444 842 R N 0.187 120.525 120.500 -0.270 0.000 2.532 842 R HA 0.615 4.961 4.340 0.009 0.000 0.297 842 R C -1.020 175.129 176.300 -0.251 0.000 0.984 842 R CA -0.302 55.659 56.100 -0.232 0.000 0.884 842 R CB 1.632 31.806 30.300 -0.209 0.000 1.182 842 R HN 0.811 nan 8.270 nan 0.000 0.442 843 I N -1.933 118.523 120.570 -0.190 0.000 3.206 843 I HA 0.589 4.765 4.170 0.009 0.000 0.313 843 I C -0.862 175.178 176.117 -0.128 0.000 1.103 843 I CA -1.208 59.985 61.300 -0.179 0.000 0.985 843 I CB 2.358 40.274 38.000 -0.139 0.000 1.240 843 I HN 0.303 nan 8.210 nan 0.000 0.464 844 K N 2.505 122.840 120.400 -0.109 0.000 2.235 844 K HA 0.488 4.814 4.320 0.009 0.000 0.266 844 K C -1.252 175.319 176.600 -0.048 0.000 0.980 844 K CA -0.630 55.611 56.287 -0.077 0.000 0.849 844 K CB 1.289 33.745 32.500 -0.074 0.000 1.098 844 K HN 0.732 nan 8.250 nan 0.000 0.445 845 K N 3.822 124.200 120.400 -0.037 0.000 2.553 845 K HA 0.125 4.450 4.320 0.009 0.000 0.250 845 K C -1.244 175.344 176.600 -0.019 0.000 0.953 845 K CA -0.417 55.858 56.287 -0.020 0.000 0.800 845 K CB 1.090 33.580 32.500 -0.016 0.000 1.243 845 K HN 0.725 nan 8.250 nan 0.000 0.435 846 D N 3.134 123.528 120.400 -0.010 0.000 2.723 846 D HA -0.193 4.452 4.640 0.009 0.000 0.236 846 D C 0.649 176.939 176.300 -0.016 0.000 1.138 846 D CA 1.808 55.801 54.000 -0.012 0.000 0.676 846 D CB -1.173 39.617 40.800 -0.016 0.000 1.069 846 D HN 1.108 nan 8.370 nan 0.000 0.430 847 G N -1.276 107.513 108.800 -0.017 0.000 2.184 847 G HA2 -0.330 3.636 3.960 0.009 0.000 0.264 847 G HA3 -0.330 3.636 3.960 0.009 0.000 0.264 847 G C 0.304 175.187 174.900 -0.029 0.000 0.975 847 G CA 0.721 45.808 45.100 -0.021 0.000 0.642 847 G HN 0.502 nan 8.290 nan 0.000 0.536 848 L N 0.291 121.495 121.223 -0.032 0.000 2.342 848 L HA 0.685 5.030 4.340 0.009 0.000 0.271 848 L C 0.412 177.253 176.870 -0.049 0.000 1.008 848 L CA -1.425 53.392 54.840 -0.038 0.000 0.818 848 L CB 1.438 43.477 42.059 -0.034 0.000 1.296 848 L HN -0.094 nan 8.230 nan 0.000 0.427 849 R N 3.795 124.261 120.500 -0.057 0.000 2.308 849 R HA 0.578 4.923 4.340 0.009 0.000 0.305 849 R C -0.481 175.776 176.300 -0.071 0.000 1.053 849 R CA -0.134 55.922 56.100 -0.074 0.000 0.957 849 R CB 1.163 31.414 30.300 -0.081 0.000 1.022 849 R HN 0.726 nan 8.270 nan 0.000 0.461 850 M N -0.673 118.879 119.600 -0.080 0.000 2.618 850 M HA 0.498 4.984 4.480 0.009 0.000 0.281 850 M C -1.244 175.001 176.300 -0.092 0.000 1.267 850 M CA -1.048 54.210 55.300 -0.070 0.000 0.845 850 M CB 2.161 34.731 32.600 -0.049 0.000 1.732 850 M HN 0.057 nan 8.290 nan 0.000 0.461 851 D N 1.366 121.718 120.400 -0.081 0.000 2.339 851 D HA 0.752 5.397 4.640 0.009 0.000 0.245 851 D C -0.577 175.677 176.300 -0.076 0.000 1.115 851 D CA 0.463 54.386 54.000 -0.128 0.000 0.917 851 D CB 1.681 42.420 40.800 -0.102 0.000 1.192 851 D HN 0.858 nan 8.370 nan 0.000 0.428 852 A N 0.072 122.813 122.820 -0.131 0.000 2.511 852 A HA 0.755 5.080 4.320 0.009 0.000 0.293 852 A C -1.756 175.782 177.584 -0.076 0.000 1.098 852 A CA -0.399 51.611 52.037 -0.045 0.000 0.643 852 A CB 1.059 20.027 19.000 -0.053 0.000 1.302 852 A HN 0.568 nan 8.150 nan 0.000 0.446 853 A N -0.144 122.659 122.820 -0.029 0.000 2.401 853 A HA 0.839 5.165 4.320 0.009 0.000 0.310 853 A C -1.045 176.521 177.584 -0.030 0.000 1.075 853 A CA -0.419 51.598 52.037 -0.034 0.000 0.746 853 A CB 0.892 19.874 19.000 -0.031 0.000 1.277 853 A HN 0.878 nan 8.150 nan 0.000 0.425 854 I N 1.370 121.956 120.570 0.027 0.000 2.466 854 I HA 0.337 4.513 4.170 0.009 0.000 0.289 854 I C -0.492 175.659 176.117 0.055 0.000 1.026 854 I CA -0.852 60.506 61.300 0.095 0.000 1.078 854 I CB 2.192 40.359 38.000 0.278 0.000 1.249 854 I HN 0.600 nan 8.210 nan 0.000 0.429 855 K N 6.889 127.306 120.400 0.027 0.000 2.253 855 K HA 0.326 4.652 4.320 0.009 0.000 0.277 855 K C -0.449 176.142 176.600 -0.014 0.000 1.053 855 K CA -0.404 55.875 56.287 -0.014 0.000 0.892 855 K CB 0.786 33.290 32.500 0.007 0.000 1.102 855 K HN 0.493 nan 8.250 nan 0.000 0.469 856 R N 4.981 125.419 120.500 -0.102 0.000 2.234 856 R HA 0.313 4.659 4.340 0.009 0.000 0.324 856 R C -0.686 175.575 176.300 -0.066 0.000 1.054 856 R CA -0.090 55.860 56.100 -0.249 0.000 0.912 856 R CB 0.451 30.532 30.300 -0.366 0.000 1.030 856 R HN 0.670 nan 8.270 nan 0.000 0.455 857 M N 3.945 123.557 119.600 0.020 0.000 2.125 857 M HA 0.289 4.775 4.480 0.009 0.000 0.321 857 M C -0.083 176.249 176.300 0.053 0.000 0.983 857 M CA -0.528 54.867 55.300 0.159 0.000 0.934 857 M CB 1.932 34.763 32.600 0.384 0.000 1.542 857 M HN 0.584 nan 8.290 nan 0.000 0.424 858 K N 2.364 122.773 120.400 0.015 0.000 2.379 858 K HA 0.178 4.503 4.320 0.009 0.000 0.284 858 K C 0.260 176.521 176.600 -0.564 0.000 1.044 858 K CA 0.002 56.072 56.287 -0.362 0.000 0.974 858 K CB -0.177 32.188 32.500 -0.225 0.000 0.962 858 K HN 0.879 nan 8.250 nan 0.000 0.474 859 E N 0.291 119.991 120.200 -0.833 0.000 2.371 859 E HA 0.046 4.402 4.350 0.009 0.000 0.194 859 E C 1.064 177.328 176.600 -0.560 0.000 1.012 859 E CA 0.878 56.613 56.400 -1.109 0.000 0.860 859 E CB -0.109 29.027 29.700 -0.940 0.000 0.811 859 E HN 0.769 nan 8.360 nan 0.000 0.502 868 D N -0.498 119.940 120.400 0.064 0.000 2.178 868 D HA -0.082 4.563 4.640 0.009 0.000 0.202 868 D C 1.478 177.825 176.300 0.077 0.000 0.974 868 D CA 2.021 56.052 54.000 0.051 0.000 0.841 868 D CB 0.100 40.934 40.800 0.057 0.000 0.953 868 D HN 0.453 nan 8.370 nan 0.000 0.478 869 F N 1.516 121.456 119.950 -0.016 0.000 2.128 869 F HA 0.062 4.581 4.527 -0.012 0.000 0.295 869 F C 2.211 178.004 175.800 -0.012 0.000 1.100 869 F CA 1.615 59.611 58.000 -0.005 0.000 1.260 869 F CB -0.591 38.404 39.000 -0.008 0.000 1.009 869 F HN -0.038 nan 8.300 nan 0.000 0.476 870 A N 0.394 123.138 122.820 -0.128 0.000 2.019 870 A HA -0.023 4.303 4.320 0.009 0.000 0.219 870 A C 2.424 179.876 177.584 -0.219 0.000 1.164 870 A CA 1.598 53.498 52.037 -0.229 0.000 0.644 870 A CB -1.805 17.177 19.000 -0.029 0.000 0.805 870 A HN 0.549 nan 8.150 nan 0.000 0.449 871 G N 0.550 109.259 108.800 -0.152 0.000 2.414 871 G HA2 -0.209 3.757 3.960 0.009 0.000 0.215 871 G HA3 -0.209 3.757 3.960 0.009 0.000 0.215 871 G C 1.385 176.170 174.900 -0.191 0.000 1.188 871 G CA 0.927 45.944 45.100 -0.139 0.000 0.783 871 G HN 0.782 nan 8.290 nan 0.000 0.537 872 E N 0.032 120.091 120.200 -0.236 0.000 2.427 872 E HA 0.047 4.402 4.350 0.009 0.000 0.196 872 E C 2.187 178.603 176.600 -0.307 0.000 1.028 872 E CA 0.283 56.501 56.400 -0.304 0.000 0.864 872 E CB -0.104 29.370 29.700 -0.377 0.000 0.813 872 E HN 0.395 nan 8.360 nan 0.000 0.514 873 L N 1.489 122.501 121.223 -0.353 0.000 2.249 873 L HA 0.021 4.366 4.340 0.009 0.000 0.207 873 L C 2.292 179.053 176.870 -0.181 0.000 1.090 873 L CA 1.497 56.144 54.840 -0.322 0.000 0.802 873 L CB -0.112 41.608 42.059 -0.565 0.000 0.947 873 L HN 0.108 nan 8.230 nan 0.000 0.453 874 E N -0.924 119.175 120.200 -0.169 0.000 2.106 874 E HA -0.151 4.204 4.350 0.009 0.000 0.192 874 E C 1.959 178.516 176.600 -0.072 0.000 0.984 874 E CA 1.357 57.696 56.400 -0.101 0.000 0.806 874 E CB 0.145 29.786 29.700 -0.099 0.000 0.750 874 E HN 0.385 nan 8.360 nan 0.000 0.458 875 V N 1.432 121.291 119.914 -0.092 0.000 2.307 875 V HA -0.245 3.880 4.120 0.009 0.000 0.245 875 V C 2.494 178.637 176.094 0.081 0.000 1.045 875 V CA 1.318 63.599 62.300 -0.031 0.000 1.024 875 V CB -0.470 31.310 31.823 -0.072 0.000 0.651 875 V HN 0.331 nan 8.190 nan 0.000 0.449 876 L N -0.635 120.584 121.223 -0.007 0.000 2.127 876 L HA -0.236 4.109 4.340 0.009 0.000 0.211 876 L C 2.406 179.315 176.870 0.064 0.000 1.089 876 L CA 1.298 56.155 54.840 0.029 0.000 0.757 876 L CB -0.675 41.393 42.059 0.015 0.000 0.899 876 L HN 0.406 nan 8.230 nan 0.000 0.434 877 C N -0.443 118.887 119.300 0.050 0.000 2.500 877 C HA -0.021 4.445 4.460 0.009 0.000 0.273 877 C C 2.320 177.366 174.990 0.094 0.000 1.428 877 C CA 0.140 59.197 59.018 0.065 0.000 1.766 877 C CB -0.668 27.101 27.740 0.048 0.000 1.817 877 C HN 0.356 nan 8.230 nan 0.000 0.543 878 K N 0.733 121.220 120.400 0.145 0.000 2.404 878 K HA 0.229 4.554 4.320 0.009 0.000 0.194 878 K C 1.577 178.382 176.600 0.342 0.000 1.023 878 K CA 0.246 56.654 56.287 0.203 0.000 1.094 878 K CB -0.197 32.380 32.500 0.128 0.000 0.841 878 K HN 0.508 nan 8.250 nan 0.000 0.523 879 L N 0.407 121.771 121.223 0.235 0.000 2.046 879 L HA -0.156 4.190 4.340 0.009 0.000 0.208 879 L C 1.408 178.342 176.870 0.107 0.000 1.077 879 L CA 1.289 56.151 54.840 0.037 0.000 0.747 879 L CB -0.864 41.152 42.059 -0.072 0.000 0.896 879 L HN 0.388 nan 8.230 nan 0.000 0.432 880 G N -0.892 107.932 108.800 0.040 0.000 2.562 880 G HA2 -0.239 3.727 3.960 0.009 0.000 0.250 880 G HA3 -0.239 3.727 3.960 0.009 0.000 0.250 880 G C -0.415 174.364 174.900 -0.201 0.000 1.269 880 G CA -0.302 44.823 45.100 0.042 0.000 0.919 880 G HN 0.350 nan 8.290 nan 0.000 0.574 881 H N 0.092 119.249 119.070 0.146 0.000 2.717 881 H HA 0.709 5.271 4.556 0.011 0.000 0.366 881 H C -0.615 174.588 175.328 -0.208 0.000 1.132 881 H CA -0.167 55.881 56.048 -0.000 0.000 1.180 881 H CB 2.078 31.839 29.762 -0.002 0.000 1.678 881 H HN 0.828 nan 8.280 nan 0.000 0.537 882 H N 2.488 121.422 119.070 -0.227 0.000 3.123 882 H HA 0.117 4.678 4.556 0.009 0.000 0.346 882 H C -2.535 172.682 175.328 -0.186 0.000 1.138 882 H CA -1.371 54.423 56.048 -0.423 0.000 1.273 882 H CB 2.776 31.949 29.762 -0.981 0.000 1.926 882 H HN 0.263 nan 8.280 nan 0.000 0.524 883 P HA -0.051 nan 4.420 nan 0.000 0.218 883 P C 0.138 177.444 177.300 0.010 0.000 1.148 883 P CA 1.372 64.351 63.100 -0.202 0.000 0.822 883 P CB 0.252 31.788 31.700 -0.273 0.000 0.784 884 N N -0.604 118.251 118.700 0.259 0.000 2.295 884 N HA 0.178 4.923 4.740 0.009 0.000 0.221 884 N C 0.386 175.982 175.510 0.143 0.000 1.129 884 N CA -0.243 52.940 53.050 0.221 0.000 0.836 884 N CB -0.188 38.446 38.487 0.244 0.000 1.040 884 N HN 0.291 nan 8.380 nan 0.000 0.494 885 I N -4.134 116.510 120.570 0.124 0.000 3.145 885 I HA 0.513 4.688 4.170 0.009 0.000 0.313 885 I C -0.790 175.380 176.117 0.088 0.000 1.122 885 I CA -1.197 60.153 61.300 0.083 0.000 0.987 885 I CB 1.490 39.523 38.000 0.056 0.000 1.236 885 I HN -0.281 nan 8.210 nan 0.000 0.453 886 I N 3.586 124.229 120.570 0.121 0.000 2.379 886 I HA 0.224 4.400 4.170 0.009 0.000 0.290 886 I C -0.093 176.105 176.117 0.134 0.000 1.063 886 I CA 0.110 61.487 61.300 0.128 0.000 1.351 886 I CB -0.053 38.083 38.000 0.227 0.000 1.410 886 I HN 0.615 nan 8.210 nan 0.000 0.505 887 N N 7.022 125.788 118.700 0.109 0.000 2.509 887 N HA 0.394 5.139 4.740 0.009 0.000 0.287 887 N C -0.354 175.242 175.510 0.143 0.000 1.121 887 N CA -0.576 52.563 53.050 0.149 0.000 0.977 887 N CB 2.058 40.702 38.487 0.263 0.000 1.167 887 N HN 0.388 nan 8.380 nan 0.000 0.476 888 L N 2.339 123.652 121.223 0.150 0.000 2.331 888 L HA 0.246 4.592 4.340 0.009 0.000 0.278 888 L C 1.382 178.373 176.870 0.202 0.000 1.106 888 L CA -0.228 54.704 54.840 0.153 0.000 0.824 888 L CB 0.788 42.924 42.059 0.128 0.000 1.142 888 L HN 0.399 nan 8.230 nan 0.000 0.443 889 L N 2.625 123.930 121.223 0.137 0.000 2.590 889 L HA 0.402 4.747 4.340 0.009 0.000 0.227 889 L C 0.853 177.789 176.870 0.110 0.000 1.099 889 L CA 0.109 55.018 54.840 0.115 0.000 0.872 889 L CB 0.314 42.409 42.059 0.060 0.000 1.088 889 L HN 0.875 nan 8.230 nan 0.000 0.479 890 G N -0.206 108.665 108.800 0.118 0.000 2.356 890 G HA2 0.494 4.460 3.960 0.009 0.000 0.300 890 G HA3 0.494 4.460 3.960 0.009 0.000 0.300 890 G C -2.137 172.830 174.900 0.113 0.000 1.331 890 G CA -0.099 45.069 45.100 0.113 0.000 0.905 890 G HN 0.120 nan 8.290 nan 0.000 0.587 891 A N -1.714 121.170 122.820 0.106 0.000 2.574 891 A HA 0.826 5.151 4.320 0.009 0.000 0.297 891 A C -0.876 176.803 177.584 0.159 0.000 1.062 891 A CA 0.137 52.260 52.037 0.144 0.000 0.686 891 A CB 1.489 20.565 19.000 0.127 0.000 1.285 891 A HN 2.413 nan 8.150 nan 0.000 0.403 892 C N 1.626 121.077 119.300 0.252 0.000 2.397 892 C HA 0.765 5.231 4.460 0.009 0.000 0.325 892 C C -0.452 174.766 174.990 0.380 0.000 1.201 892 C CA -0.294 58.894 59.018 0.283 0.000 1.377 892 C CB 0.641 28.559 27.740 0.298 0.000 2.038 892 C HN 1.033 nan 8.230 nan 0.000 0.457 893 E N 4.305 124.672 120.200 0.278 0.000 2.229 893 E HA 0.446 4.801 4.350 0.009 0.000 0.283 893 E C -0.705 176.058 176.600 0.270 0.000 1.030 893 E CA 0.449 57.005 56.400 0.260 0.000 0.836 893 E CB 0.302 30.088 29.700 0.143 0.000 1.068 893 E HN 0.808 nan 8.360 nan 0.000 0.401 894 H N 5.268 124.434 119.070 0.159 0.000 3.179 894 H HA 0.226 4.787 4.556 0.009 0.000 0.331 894 H C -0.547 174.785 175.328 0.007 0.000 1.013 894 H CA -0.373 55.624 56.048 -0.085 0.000 1.430 894 H CB 0.368 29.802 29.762 -0.546 0.000 1.895 894 H HN 0.752 nan 8.280 nan 0.000 0.468 895 R N 2.879 123.160 120.500 -0.365 0.000 3.416 895 R HA -0.239 4.107 4.340 0.009 0.000 0.263 895 R C 0.932 177.256 176.300 0.041 0.000 1.053 895 R CA 1.069 57.050 56.100 -0.198 0.000 0.705 895 R CB -1.799 28.355 30.300 -0.244 0.000 1.124 895 R HN 1.056 nan 8.270 nan 0.000 0.444 896 G N -2.058 106.727 108.800 -0.026 0.000 2.195 896 G HA2 -0.357 3.609 3.960 0.009 0.000 0.246 896 G HA3 -0.357 3.609 3.960 0.009 0.000 0.246 896 G C -0.127 174.585 174.900 -0.313 0.000 0.984 896 G CA 0.403 45.403 45.100 -0.167 0.000 0.633 896 G HN 0.406 nan 8.290 nan 0.000 0.525 897 Y N -0.953 119.318 120.300 -0.048 0.000 2.468 897 Y HA 0.697 5.258 4.550 0.019 0.000 0.342 897 Y C 0.150 176.052 175.900 0.004 0.000 1.021 897 Y CA -1.225 56.814 58.100 -0.102 0.000 1.079 897 Y CB 1.891 40.254 38.460 -0.162 0.000 1.226 897 Y HN 0.181 nan 8.280 nan 0.000 0.460 898 L N 3.447 124.726 121.223 0.093 0.000 2.264 898 L HA 0.415 4.760 4.340 0.009 0.000 0.289 898 L C -1.653 175.307 176.870 0.151 0.000 1.044 898 L CA -0.630 54.341 54.840 0.218 0.000 0.807 898 L CB -0.106 42.141 42.059 0.314 0.000 1.192 898 L HN 0.484 nan 8.230 nan 0.000 0.425 899 Y N 5.995 126.459 120.300 0.274 0.000 2.594 899 Y HA 0.375 4.932 4.550 0.012 0.000 0.342 899 Y C -0.195 175.832 175.900 0.212 0.000 1.010 899 Y CA -0.526 57.737 58.100 0.271 0.000 1.270 899 Y CB 1.097 39.778 38.460 0.368 0.000 1.125 899 Y HN 0.492 nan 8.280 nan 0.000 0.513 900 L N 4.052 125.427 121.223 0.253 0.000 2.278 900 L HA 0.630 4.976 4.340 0.009 0.000 0.287 900 L C 0.068 177.029 176.870 0.153 0.000 1.072 900 L CA -0.345 54.621 54.840 0.210 0.000 0.819 900 L CB 0.216 42.414 42.059 0.232 0.000 1.176 900 L HN 0.598 nan 8.230 nan 0.000 0.435 901 A N 7.316 130.213 122.820 0.127 0.000 2.328 901 A HA 0.673 4.998 4.320 0.009 0.000 0.284 901 A C -0.236 177.368 177.584 0.033 0.000 1.160 901 A CA -0.461 51.616 52.037 0.066 0.000 0.818 901 A CB -0.023 19.009 19.000 0.053 0.000 1.087 901 A HN 0.840 nan 8.150 nan 0.000 0.504 902 I N -1.256 119.290 120.570 -0.040 0.000 3.145 902 I HA 0.577 4.752 4.170 0.009 0.000 0.313 902 I C -0.282 175.794 176.117 -0.068 0.000 1.122 902 I CA -1.072 60.178 61.300 -0.083 0.000 0.987 902 I CB 1.633 39.448 38.000 -0.309 0.000 1.236 902 I HN 0.582 nan 8.210 nan 0.000 0.453 903 E N 1.510 121.680 120.200 -0.050 0.000 2.414 903 E HA 0.014 4.369 4.350 0.009 0.000 0.263 903 E C -1.575 175.010 176.600 -0.024 0.000 1.000 903 E CA 0.083 56.470 56.400 -0.022 0.000 0.914 903 E CB 0.647 30.335 29.700 -0.020 0.000 0.948 903 E HN 0.460 nan 8.360 nan 0.000 0.444 904 Y N 1.704 121.934 120.300 -0.117 0.000 2.313 904 Y HA 0.402 4.957 4.550 0.009 0.000 0.332 904 Y C -0.698 175.122 175.900 -0.134 0.000 1.071 904 Y CA -1.212 56.811 58.100 -0.128 0.000 1.169 904 Y CB 0.961 39.349 38.460 -0.119 0.000 1.192 904 Y HN 0.445 nan 8.280 nan 0.000 0.487 905 A N 8.741 131.102 122.820 -0.765 0.000 2.341 905 A HA 0.462 4.788 4.320 0.009 0.000 0.326 905 A C -2.170 174.745 177.584 -1.115 0.000 1.402 905 A CA -1.676 49.935 52.037 -0.711 0.000 0.957 905 A CB 0.293 19.067 19.000 -0.375 0.000 1.151 905 A HN 0.734 nan 8.150 nan 0.000 0.533 906 P HA -0.137 nan 4.420 nan 0.000 0.220 906 P C 0.574 177.412 177.300 -0.770 0.000 1.148 906 P CA 1.341 63.858 63.100 -0.971 0.000 0.803 906 P CB 0.106 31.299 31.700 -0.845 0.000 0.782 907 H N -1.448 117.398 119.070 -0.373 0.000 2.520 907 H HA 0.360 4.922 4.556 0.009 0.000 0.284 907 H C 1.444 176.668 175.328 -0.174 0.000 1.037 907 H CA 0.593 56.488 56.048 -0.254 0.000 1.168 907 H CB -0.290 29.189 29.762 -0.471 0.000 1.497 907 H HN 0.081 nan 8.280 nan 0.000 0.547 908 G N 2.203 110.923 108.800 -0.133 0.000 2.697 908 G HA2 -0.322 3.644 3.960 0.009 0.000 0.240 908 G HA3 -0.322 3.644 3.960 0.009 0.000 0.240 908 G C 0.045 174.905 174.900 -0.066 0.000 1.346 908 G CA -0.188 44.875 45.100 -0.062 0.000 0.887 908 G HN 0.623 nan 8.290 nan 0.000 0.569 909 N N -0.656 118.035 118.700 -0.015 0.000 2.513 909 N HA 0.445 5.190 4.740 0.009 0.000 0.274 909 N C 1.319 176.826 175.510 -0.005 0.000 1.189 909 N CA -0.004 53.032 53.050 -0.022 0.000 0.975 909 N CB 1.085 39.574 38.487 0.003 0.000 1.157 909 N HN 0.949 nan 8.380 nan 0.000 0.465 910 L N 1.115 122.304 121.223 -0.057 0.000 2.079 910 L HA -0.028 4.318 4.340 0.009 0.000 0.210 910 L C 1.703 178.599 176.870 0.042 0.000 1.081 910 L CA 1.366 56.163 54.840 -0.070 0.000 0.752 910 L CB -0.966 40.994 42.059 -0.166 0.000 0.896 910 L HN 0.813 nan 8.230 nan 0.000 0.433 911 L N -0.273 120.980 121.223 0.050 0.000 1.994 911 L HA -0.226 4.120 4.340 0.009 0.000 0.208 911 L C 2.191 179.111 176.870 0.083 0.000 1.071 911 L CA 2.333 57.221 54.840 0.080 0.000 0.745 911 L CB -0.977 41.132 42.059 0.084 0.000 0.892 911 L HN 0.486 nan 8.230 nan 0.000 0.431 912 D N -1.582 118.870 120.400 0.086 0.000 2.117 912 D HA -0.287 4.359 4.640 0.009 0.000 0.197 912 D C 2.053 178.424 176.300 0.118 0.000 0.987 912 D CA 1.225 55.277 54.000 0.087 0.000 0.829 912 D CB -0.257 40.596 40.800 0.088 0.000 0.961 912 D HN 0.353 nan 8.370 nan 0.000 0.460 913 F N 0.595 120.538 119.950 -0.011 0.000 2.134 913 F HA -0.034 4.499 4.527 0.010 0.000 0.299 913 F C 1.956 177.761 175.800 0.009 0.000 1.097 913 F CA 1.121 59.122 58.000 0.002 0.000 1.264 913 F CB -0.260 38.723 39.000 -0.029 0.000 1.001 913 F HN 0.008 nan 8.300 nan 0.000 0.479 914 L N -0.364 120.902 121.223 0.072 0.000 2.046 914 L HA -0.212 4.134 4.340 0.009 0.000 0.208 914 L C 2.589 179.411 176.870 -0.081 0.000 1.077 914 L CA 1.463 56.305 54.840 0.003 0.000 0.747 914 L CB -0.600 41.495 42.059 0.059 0.000 0.896 914 L HN 0.014 nan 8.230 nan 0.000 0.432 915 R N 0.074 120.540 120.500 -0.058 0.000 2.115 915 R HA -0.110 4.236 4.340 0.009 0.000 0.230 915 R C 2.063 178.286 176.300 -0.129 0.000 1.111 915 R CA 0.908 56.951 56.100 -0.095 0.000 0.976 915 R CB -0.122 30.154 30.300 -0.039 0.000 0.870 915 R HN 0.307 nan 8.270 nan 0.000 0.445 916 K N 0.425 120.748 120.400 -0.128 0.000 2.486 916 K HA -0.018 4.307 4.320 0.009 0.000 0.194 916 K C 1.731 178.206 176.600 -0.209 0.000 1.033 916 K CA 1.100 57.300 56.287 -0.145 0.000 1.004 916 K CB 0.250 32.678 32.500 -0.121 0.000 0.798 916 K HN 0.140 nan 8.250 nan 0.000 0.495 917 S N 0.266 115.817 115.700 -0.247 0.000 2.548 917 S HA 0.046 4.521 4.470 0.009 0.000 0.215 917 S C 0.846 175.360 174.600 -0.143 0.000 0.976 917 S CA -0.302 57.760 58.200 -0.230 0.000 0.908 917 S CB 0.062 63.115 63.200 -0.244 0.000 0.781 917 S HN 0.119 nan 8.310 nan 0.000 0.519 918 R N 1.647 122.039 120.500 -0.180 0.000 3.641 918 R HA 0.176 4.522 4.340 0.009 0.000 0.189 918 R C 1.155 177.462 176.300 0.013 0.000 1.706 918 R CA 0.008 55.990 56.100 -0.196 0.000 1.311 918 R CB -0.209 29.720 30.300 -0.619 0.000 1.330 918 R HN 0.272 nan 8.270 nan 0.000 0.727 919 V N 2.290 122.234 119.914 0.051 0.000 2.688 919 V HA -0.212 3.913 4.120 0.009 0.000 0.256 919 V C 1.625 177.796 176.094 0.128 0.000 1.084 919 V CA 1.575 63.920 62.300 0.075 0.000 1.103 919 V CB -0.180 31.718 31.823 0.125 0.000 0.688 919 V HN 0.567 nan 8.190 nan 0.000 0.480 920 L N -0.108 121.226 121.223 0.185 0.000 2.456 920 L HA -0.041 4.305 4.340 0.009 0.000 0.224 920 L C 2.089 179.055 176.870 0.160 0.000 1.148 920 L CA 1.868 56.781 54.840 0.122 0.000 0.825 920 L CB -0.475 41.575 42.059 -0.016 0.000 0.937 920 L HN 0.463 nan 8.230 nan 0.000 0.450 921 E N -2.244 118.081 120.200 0.208 0.000 2.332 921 E HA -0.020 4.336 4.350 0.009 0.000 0.202 921 E C 1.863 178.507 176.600 0.073 0.000 0.877 921 E CA 0.871 57.360 56.400 0.148 0.000 0.979 921 E CB 0.227 30.029 29.700 0.169 0.000 0.969 921 E HN 0.552 nan 8.360 nan 0.000 0.495 922 T N -1.105 113.477 114.554 0.047 0.000 2.978 922 T HA -0.067 4.289 4.350 0.009 0.000 0.262 922 T C 0.730 175.439 174.700 0.014 0.000 1.063 922 T CA 0.996 63.103 62.100 0.011 0.000 1.140 922 T CB 0.215 69.067 68.868 -0.027 0.000 0.886 922 T HN -0.099 nan 8.240 nan 0.000 0.470 923 D N 1.289 121.711 120.400 0.037 0.000 2.934 923 D HA 0.258 4.904 4.640 0.009 0.000 0.249 923 D C -2.100 174.261 176.300 0.102 0.000 1.293 923 D CA -1.770 52.262 54.000 0.054 0.000 0.812 923 D CB 1.157 41.969 40.800 0.020 0.000 1.439 923 D HN -0.016 nan 8.370 nan 0.000 0.555 924 P HA -0.210 nan 4.420 nan 0.000 0.218 924 P C 1.271 178.600 177.300 0.048 0.000 1.146 924 P CA 1.185 64.318 63.100 0.055 0.000 0.820 924 P CB 0.338 32.059 31.700 0.035 0.000 0.778 925 A N -0.203 122.655 122.820 0.063 0.000 1.858 925 A HA -0.178 4.147 4.320 0.009 0.000 0.216 925 A C 2.180 179.798 177.584 0.057 0.000 1.190 925 A CA 1.444 53.510 52.037 0.048 0.000 0.617 925 A CB -1.812 17.221 19.000 0.054 0.000 0.827 925 A HN 0.175 nan 8.150 nan 0.000 0.443 926 F N 1.084 121.016 119.950 -0.031 0.000 2.126 926 F HA -0.103 4.430 4.527 0.010 0.000 0.299 926 F C 2.497 178.266 175.800 -0.053 0.000 1.096 926 F CA 1.332 59.309 58.000 -0.038 0.000 1.255 926 F CB -0.425 38.553 39.000 -0.036 0.000 0.997 926 F HN 0.259 nan 8.300 nan 0.000 0.479 927 A N 1.037 123.909 122.820 0.087 0.000 1.865 927 A HA -0.181 4.145 4.320 0.009 0.000 0.217 927 A C 2.218 179.707 177.584 -0.159 0.000 1.191 927 A CA 1.993 54.007 52.037 -0.039 0.000 0.623 927 A CB -1.087 17.929 19.000 0.026 0.000 0.826 927 A HN 0.419 nan 8.150 nan 0.000 0.444 928 I N -0.066 120.439 120.570 -0.108 0.000 2.226 928 I HA -0.223 3.953 4.170 0.009 0.000 0.245 928 I C 2.954 178.979 176.117 -0.154 0.000 1.100 928 I CA 1.465 62.696 61.300 -0.114 0.000 1.374 928 I CB -1.647 36.312 38.000 -0.069 0.000 1.057 928 I HN 0.372 nan 8.210 nan 0.000 0.413 929 A N 0.734 123.449 122.820 -0.175 0.000 1.978 929 A HA -0.172 4.154 4.320 0.009 0.000 0.220 929 A C 1.840 179.255 177.584 -0.281 0.000 1.170 929 A CA 1.602 53.519 52.037 -0.199 0.000 0.636 929 A CB -0.520 18.368 19.000 -0.186 0.000 0.810 929 A HN 0.494 nan 8.150 nan 0.000 0.448 930 N N -0.373 118.077 118.700 -0.417 0.000 2.214 930 N HA 0.084 4.829 4.740 0.009 0.000 0.214 930 N C -0.247 175.077 175.510 -0.310 0.000 1.132 930 N CA 0.645 53.435 53.050 -0.433 0.000 0.856 930 N CB 0.463 38.500 38.487 -0.750 0.000 1.020 930 N HN 0.241 nan 8.380 nan 0.000 0.509 931 S N 0.392 115.938 115.700 -0.257 0.000 3.549 931 S HA -0.163 4.313 4.470 0.009 0.000 0.366 931 S C 0.207 174.645 174.600 -0.270 0.000 1.012 931 S CA 1.025 59.084 58.200 -0.236 0.000 1.141 931 S CB -1.348 61.718 63.200 -0.223 0.000 0.910 931 S HN 0.510 nan 8.310 nan 0.000 0.471 932 T N -1.165 113.234 114.554 -0.258 0.000 2.906 932 T HA 0.721 5.076 4.350 0.009 0.000 0.295 932 T C 0.588 175.133 174.700 -0.258 0.000 1.061 932 T CA 0.048 61.998 62.100 -0.250 0.000 1.000 932 T CB 1.727 70.491 68.868 -0.174 0.000 1.103 932 T HN 0.357 nan 8.240 nan 0.000 0.486 933 A N 2.170 124.759 122.820 -0.385 0.000 2.348 933 A HA 0.618 4.943 4.320 0.009 0.000 0.224 933 A C 0.773 178.285 177.584 -0.120 0.000 1.227 933 A CA 0.072 51.837 52.037 -0.453 0.000 0.885 933 A CB -0.000 18.170 19.000 -1.383 0.000 0.933 933 A HN 0.743 nan 8.150 nan 0.000 0.506 934 S N -1.927 113.720 115.700 -0.088 0.000 2.547 934 S HA 0.372 4.848 4.470 0.009 0.000 0.270 934 S C 0.721 175.325 174.600 0.006 0.000 1.150 934 S CA 0.357 58.543 58.200 -0.023 0.000 0.850 934 S CB 1.025 64.213 63.200 -0.020 0.000 1.118 934 S HN 0.503 nan 8.310 nan 0.000 0.461 935 T N 1.412 115.955 114.554 -0.019 0.000 3.113 935 T HA 0.311 4.667 4.350 0.009 0.000 0.256 935 T C 0.539 175.214 174.700 -0.041 0.000 1.131 935 T CA 0.338 62.428 62.100 -0.017 0.000 1.074 935 T CB -0.549 68.244 68.868 -0.124 0.000 0.944 935 T HN 0.406 nan 8.240 nan 0.000 0.516 936 L N 2.585 123.786 121.223 -0.036 0.000 2.309 936 L HA 0.531 4.877 4.340 0.009 0.000 0.282 936 L C 0.583 177.450 176.870 -0.005 0.000 1.036 936 L CA -0.975 53.857 54.840 -0.014 0.000 0.806 936 L CB 1.739 43.827 42.059 0.048 0.000 1.220 936 L HN 0.220 nan 8.230 nan 0.000 0.429 937 S N 0.533 116.223 115.700 -0.017 0.000 2.669 937 S HA 0.146 4.622 4.470 0.009 0.000 0.270 937 S C 1.128 175.736 174.600 0.013 0.000 1.225 937 S CA -0.114 58.083 58.200 -0.006 0.000 0.991 937 S CB 1.691 64.883 63.200 -0.013 0.000 0.987 937 S HN 0.627 nan 8.310 nan 0.000 0.552 938 S N 0.306 116.024 115.700 0.031 0.000 2.370 938 S HA -0.164 4.311 4.470 0.009 0.000 0.226 938 S C 1.920 176.542 174.600 0.036 0.000 1.033 938 S CA 1.364 59.597 58.200 0.055 0.000 1.011 938 S CB -0.688 62.558 63.200 0.075 0.000 0.852 938 S HN 0.708 nan 8.310 nan 0.000 0.457 939 Q N 0.611 120.426 119.800 0.026 0.000 2.084 939 Q HA -0.116 4.230 4.340 0.009 0.000 0.202 939 Q C 2.350 178.364 176.000 0.024 0.000 0.978 939 Q CA 1.514 57.327 55.803 0.017 0.000 0.844 939 Q CB -0.468 28.311 28.738 0.068 0.000 0.898 939 Q HN 0.724 nan 8.270 nan 0.000 0.426 940 Q N -0.009 119.779 119.800 -0.021 0.000 2.119 940 Q HA -0.057 4.289 4.340 0.009 0.000 0.201 940 Q C 2.289 178.099 176.000 -0.316 0.000 0.972 940 Q CA 0.756 56.450 55.803 -0.182 0.000 0.847 940 Q CB -0.005 28.594 28.738 -0.233 0.000 0.903 940 Q HN 0.319 nan 8.270 nan 0.000 0.433 941 L N 0.181 121.355 121.223 -0.082 0.000 2.056 941 L HA -0.181 4.164 4.340 0.009 0.000 0.207 941 L C 2.250 179.179 176.870 0.098 0.000 1.078 941 L CA 0.921 55.814 54.840 0.089 0.000 0.749 941 L CB -0.351 41.786 42.059 0.131 0.000 0.901 941 L HN 0.261 nan 8.230 nan 0.000 0.433 942 L N -1.220 120.010 121.223 0.013 0.000 2.141 942 L HA -0.204 4.142 4.340 0.009 0.000 0.209 942 L C 2.687 179.534 176.870 -0.039 0.000 1.094 942 L CA 0.785 55.613 54.840 -0.019 0.000 0.763 942 L CB -0.741 41.258 42.059 -0.099 0.000 0.908 942 L HN 0.375 nan 8.230 nan 0.000 0.437 943 H N -0.746 118.310 119.070 -0.024 0.000 2.457 943 H HA -0.105 4.457 4.556 0.009 0.000 0.294 943 H C 2.256 177.637 175.328 0.088 0.000 1.064 943 H CA 1.332 57.365 56.048 -0.023 0.000 1.330 943 H CB -0.135 29.550 29.762 -0.128 0.000 1.395 943 H HN 0.350 nan 8.280 nan 0.000 0.541 944 F N 0.388 120.457 119.950 0.198 0.000 2.113 944 F HA -0.149 4.385 4.527 0.010 0.000 0.297 944 F C 2.814 178.711 175.800 0.163 0.000 1.103 944 F CA 0.408 58.505 58.000 0.162 0.000 1.248 944 F CB -0.014 39.076 39.000 0.150 0.000 0.999 944 F HN 0.138 nan 8.300 nan 0.000 0.475 945 A N 0.251 123.283 122.820 0.353 0.000 1.902 945 A HA -0.159 4.166 4.320 0.009 0.000 0.217 945 A C 2.313 180.099 177.584 0.336 0.000 1.181 945 A CA 1.725 53.953 52.037 0.319 0.000 0.623 945 A CB -1.178 17.966 19.000 0.240 0.000 0.818 945 A HN 0.341 nan 8.150 nan 0.000 0.443 946 A N -0.067 122.891 122.820 0.229 0.000 1.902 946 A HA -0.184 4.142 4.320 0.009 0.000 0.217 946 A C 1.797 179.497 177.584 0.193 0.000 1.181 946 A CA 1.906 54.049 52.037 0.177 0.000 0.623 946 A CB -0.626 18.450 19.000 0.126 0.000 0.818 946 A HN 0.452 nan 8.150 nan 0.000 0.443 947 D N -0.198 120.343 120.400 0.234 0.000 2.104 947 D HA -0.126 4.519 4.640 0.009 0.000 0.194 947 D C 2.081 178.485 176.300 0.173 0.000 0.994 947 D CA 1.645 55.772 54.000 0.212 0.000 0.830 947 D CB -0.421 40.530 40.800 0.252 0.000 0.959 947 D HN 0.228 nan 8.370 nan 0.000 0.452 948 V N 1.191 121.231 119.914 0.210 0.000 2.358 948 V HA -0.185 3.941 4.120 0.009 0.000 0.246 948 V C 2.500 178.630 176.094 0.059 0.000 1.047 948 V CA 1.666 64.069 62.300 0.173 0.000 1.035 948 V CB -0.803 31.202 31.823 0.304 0.000 0.658 948 V HN 0.176 nan 8.190 nan 0.000 0.452 949 A N -0.017 122.856 122.820 0.087 0.000 1.933 949 A HA -0.241 4.084 4.320 0.009 0.000 0.218 949 A C 2.425 179.959 177.584 -0.083 0.000 1.175 949 A CA 2.003 53.971 52.037 -0.115 0.000 0.628 949 A CB -0.538 18.411 19.000 -0.085 0.000 0.814 949 A HN 0.476 nan 8.150 nan 0.000 0.444 950 R N -0.722 119.783 120.500 0.009 0.000 2.075 950 R HA -0.083 4.262 4.340 0.009 0.000 0.232 950 R C 2.269 178.511 176.300 -0.098 0.000 1.126 950 R CA 1.387 57.507 56.100 0.034 0.000 0.963 950 R CB -0.580 29.808 30.300 0.145 0.000 0.858 950 R HN 0.467 nan 8.270 nan 0.000 0.435 951 G N 0.419 109.151 108.800 -0.113 0.000 2.408 951 G HA2 -0.203 3.763 3.960 0.009 0.000 0.217 951 G HA3 -0.203 3.763 3.960 0.009 0.000 0.217 951 G C 1.331 176.072 174.900 -0.265 0.000 1.150 951 G CA 0.325 45.277 45.100 -0.246 0.000 0.776 951 G HN 0.158 nan 8.290 nan 0.000 0.542 952 M N 0.725 120.092 119.600 -0.389 0.000 2.319 952 M HA 0.052 4.538 4.480 0.009 0.000 0.265 952 M C 1.918 177.908 176.300 -0.517 0.000 1.068 952 M CA 0.890 55.776 55.300 -0.690 0.000 1.118 952 M CB -0.561 31.047 32.600 -1.653 0.000 1.395 952 M HN 0.278 nan 8.290 nan 0.000 0.435 953 D N -0.414 119.822 120.400 -0.273 0.000 2.097 953 D HA -0.227 4.419 4.640 0.009 0.000 0.197 953 D C 1.989 178.276 176.300 -0.022 0.000 0.984 953 D CA 1.232 55.222 54.000 -0.017 0.000 0.826 953 D CB -0.199 40.632 40.800 0.051 0.000 0.973 953 D HN 0.332 nan 8.370 nan 0.000 0.460 954 Y N 0.820 120.993 120.300 -0.212 0.000 2.128 954 Y HA -0.164 4.392 4.550 0.009 0.000 0.284 954 Y C 1.974 177.813 175.900 -0.101 0.000 1.154 954 Y CA 1.694 59.675 58.100 -0.199 0.000 1.149 954 Y CB -0.430 37.723 38.460 -0.513 0.000 0.976 954 Y HN 0.044 nan 8.280 nan 0.000 0.505 955 L N -0.290 120.814 121.223 -0.198 0.000 2.027 955 L HA -0.212 4.134 4.340 0.009 0.000 0.206 955 L C 2.786 179.682 176.870 0.044 0.000 1.074 955 L CA 1.658 56.400 54.840 -0.164 0.000 0.745 955 L CB -0.945 41.029 42.059 -0.141 0.000 0.898 955 L HN 0.373 nan 8.230 nan 0.000 0.433 956 S N -1.131 114.591 115.700 0.036 0.000 2.382 956 S HA -0.203 4.273 4.470 0.009 0.000 0.228 956 S C 1.901 176.545 174.600 0.072 0.000 1.027 956 S CA 0.690 58.964 58.200 0.125 0.000 0.991 956 S CB -0.380 62.961 63.200 0.233 0.000 0.823 956 S HN 0.380 nan 8.310 nan 0.000 0.469 957 Q N 1.359 121.168 119.800 0.016 0.000 2.297 957 Q HA 0.040 4.386 4.340 0.009 0.000 0.208 957 Q C 1.141 177.119 176.000 -0.036 0.000 0.981 957 Q CA 1.021 56.819 55.803 -0.008 0.000 0.876 957 Q CB -0.257 28.464 28.738 -0.028 0.000 0.921 957 Q HN 0.675 nan 8.270 nan 0.000 0.446 958 K N 0.574 120.948 120.400 -0.044 0.000 2.493 958 K HA 0.068 4.394 4.320 0.009 0.000 0.207 958 K C -0.060 176.503 176.600 -0.062 0.000 1.033 958 K CA -0.141 56.131 56.287 -0.026 0.000 1.161 958 K CB 0.711 33.214 32.500 0.006 0.000 0.873 958 K HN 0.022 nan 8.250 nan 0.000 0.491 959 Q N -1.301 118.475 119.800 -0.039 0.000 2.374 959 Q HA -0.189 4.157 4.340 0.009 0.000 0.218 959 Q C -0.359 175.558 176.000 -0.139 0.000 0.691 959 Q CA 1.068 56.812 55.803 -0.100 0.000 1.340 959 Q CB -2.368 26.262 28.738 -0.180 0.000 1.498 959 Q HN 0.298 nan 8.270 nan 0.000 0.739 960 F N 0.756 120.681 119.950 -0.042 0.000 2.429 960 F HA 0.371 4.903 4.527 0.009 0.000 0.348 960 F C 1.281 177.095 175.800 0.023 0.000 1.109 960 F CA -0.062 57.920 58.000 -0.031 0.000 1.232 960 F CB 0.627 39.596 39.000 -0.051 0.000 1.157 960 F HN -0.082 nan 8.300 nan 0.000 0.564 961 I N 3.731 124.422 120.570 0.202 0.000 2.439 961 I HA 0.116 4.292 4.170 0.009 0.000 0.285 961 I C 0.835 177.052 176.117 0.166 0.000 1.021 961 I CA -0.506 60.907 61.300 0.189 0.000 1.091 961 I CB 1.507 39.590 38.000 0.139 0.000 1.242 961 I HN 0.715 nan 8.210 nan 0.000 0.439 962 H N 6.968 126.110 119.070 0.120 0.000 2.299 962 H HA 0.003 4.566 4.556 0.012 0.000 0.302 962 H C 1.136 176.462 175.328 -0.002 0.000 1.078 962 H CA 2.090 58.172 56.048 0.058 0.000 1.323 962 H CB 0.500 30.305 29.762 0.071 0.000 1.381 962 H HN 0.638 nan 8.280 nan 0.000 0.498 963 R N -1.168 119.459 120.500 0.212 0.000 3.621 963 R HA -0.182 4.164 4.340 0.009 0.000 0.410 963 R C -0.210 176.158 176.300 0.112 0.000 0.541 963 R CA 1.495 57.595 56.100 0.001 0.000 1.518 963 R CB -1.469 28.570 30.300 -0.434 0.000 2.022 963 R HN 0.342 nan 8.270 nan 0.000 0.356 964 D N 0.502 121.091 120.400 0.316 0.000 2.945 964 D HA 0.198 4.844 4.640 0.009 0.000 0.369 964 D C -1.212 175.198 176.300 0.182 0.000 1.294 964 D CA -0.400 53.725 54.000 0.208 0.000 0.778 964 D CB 0.365 41.206 40.800 0.068 0.000 1.188 964 D HN -0.012 nan 8.370 nan 0.000 0.479 965 L N 1.715 122.998 121.223 0.099 0.000 2.418 965 L HA 0.655 5.001 4.340 0.009 0.000 0.274 965 L C -0.252 176.577 176.870 -0.068 0.000 1.135 965 L CA 0.201 54.945 54.840 -0.161 0.000 0.870 965 L CB 0.270 42.328 42.059 -0.002 0.000 1.154 965 L HN 0.301 nan 8.230 nan 0.000 0.462 966 A N 3.722 126.438 122.820 -0.173 0.000 2.586 966 A HA 0.663 4.989 4.320 0.009 0.000 0.291 966 A C 0.516 178.046 177.584 -0.090 0.000 1.062 966 A CA -0.118 51.777 52.037 -0.236 0.000 0.666 966 A CB 0.109 18.476 19.000 -1.054 0.000 1.281 966 A HN 0.886 nan 8.150 nan 0.000 0.421 967 A N 0.608 123.455 122.820 0.045 0.000 1.948 967 A HA -0.179 4.147 4.320 0.009 0.000 0.220 967 A C 1.936 179.514 177.584 -0.011 0.000 1.177 967 A CA 2.204 54.268 52.037 0.045 0.000 0.636 967 A CB -0.684 18.390 19.000 0.125 0.000 0.815 967 A HN 1.159 nan 8.150 nan 0.000 0.449 968 R N -1.028 119.439 120.500 -0.055 0.000 2.193 968 R HA -0.021 4.325 4.340 0.009 0.000 0.229 968 R C 0.471 176.749 176.300 -0.037 0.000 1.110 968 R CA 1.507 57.577 56.100 -0.050 0.000 0.988 968 R CB -0.424 29.820 30.300 -0.093 0.000 0.871 968 R HN 0.314 nan 8.270 nan 0.000 0.458 969 N N 0.449 119.120 118.700 -0.048 0.000 2.251 969 N HA 0.175 4.921 4.740 0.009 0.000 0.217 969 N C -0.852 174.674 175.510 0.026 0.000 1.124 969 N CA 0.106 53.164 53.050 0.014 0.000 0.843 969 N CB 0.618 39.137 38.487 0.053 0.000 1.024 969 N HN 0.129 nan 8.380 nan 0.000 0.501 970 I N 1.407 121.973 120.570 -0.007 0.000 2.465 970 I HA 0.371 4.547 4.170 0.009 0.000 0.291 970 I C -0.074 176.016 176.117 -0.045 0.000 1.014 970 I CA -0.734 60.556 61.300 -0.017 0.000 1.093 970 I CB 1.712 39.689 38.000 -0.039 0.000 1.267 970 I HN -0.231 nan 8.210 nan 0.000 0.431 971 L N 5.741 126.937 121.223 -0.046 0.000 2.325 971 L HA 0.535 4.880 4.340 0.009 0.000 0.278 971 L C -0.128 176.650 176.870 -0.153 0.000 1.023 971 L CA -0.860 53.924 54.840 -0.093 0.000 0.811 971 L CB 1.941 43.958 42.059 -0.069 0.000 1.249 971 L HN 0.183 nan 8.230 nan 0.000 0.431 972 V N 2.620 122.395 119.914 -0.231 0.000 2.320 972 V HA 0.434 4.559 4.120 0.009 0.000 0.265 972 V C 0.817 176.781 176.094 -0.216 0.000 1.048 972 V CA -0.236 61.891 62.300 -0.289 0.000 0.865 972 V CB 0.321 31.782 31.823 -0.604 0.000 1.043 972 V HN 0.911 nan 8.190 nan 0.000 0.474 973 G N 3.787 112.495 108.800 -0.154 0.000 2.574 973 G HA2 0.334 4.300 3.960 0.009 0.000 0.248 973 G HA3 0.334 4.300 3.960 0.009 0.000 0.248 973 G C -0.091 174.708 174.900 -0.168 0.000 1.422 973 G CA -0.664 44.323 45.100 -0.187 0.000 1.051 973 G HN 0.630 nan 8.290 nan 0.000 0.560 974 E N 0.280 120.380 120.200 -0.167 0.000 2.502 974 E HA -0.006 4.350 4.350 0.009 0.000 0.261 974 E C -0.082 176.470 176.600 -0.080 0.000 0.974 974 E CA 0.672 56.991 56.400 -0.135 0.000 0.936 974 E CB 0.197 29.843 29.700 -0.090 0.000 0.926 974 E HN 0.480 nan 8.360 nan 0.000 0.459 975 N N 1.427 120.086 118.700 -0.067 0.000 2.708 975 N HA -0.278 4.468 4.740 0.009 0.000 0.251 975 N C -0.917 174.700 175.510 0.178 0.000 1.123 975 N CA 0.954 54.046 53.050 0.070 0.000 0.739 975 N CB -1.559 36.962 38.487 0.057 0.000 1.113 975 N HN 0.642 nan 8.380 nan 0.000 0.561 976 Y N -4.246 116.073 120.300 0.031 0.000 3.929 976 Y HA -0.244 4.312 4.550 0.010 0.000 0.225 976 Y C -0.109 175.854 175.900 0.104 0.000 1.200 976 Y CA 0.451 58.552 58.100 0.002 0.000 1.791 976 Y CB -2.085 36.350 38.460 -0.043 0.000 1.561 976 Y HN 0.065 nan 8.280 nan 0.000 0.657 977 V N 0.846 120.835 119.914 0.125 0.000 2.432 977 V HA 0.565 4.691 4.120 0.009 0.000 0.271 977 V C 0.860 177.020 176.094 0.109 0.000 1.046 977 V CA -0.416 61.960 62.300 0.125 0.000 0.945 977 V CB 1.202 33.055 31.823 0.051 0.000 0.992 977 V HN 0.419 nan 8.190 nan 0.000 0.471 978 A N 6.304 129.235 122.820 0.185 0.000 2.492 978 A HA 0.435 4.761 4.320 0.009 0.000 0.254 978 A C 0.218 177.841 177.584 0.064 0.000 1.091 978 A CA -0.056 52.034 52.037 0.088 0.000 0.768 978 A CB -0.017 19.071 19.000 0.147 0.000 1.028 978 A HN 0.844 nan 8.150 nan 0.000 0.498 979 K N 2.544 122.955 120.400 0.019 0.000 2.345 979 K HA 0.496 4.822 4.320 0.009 0.000 0.255 979 K C -1.020 175.608 176.600 0.047 0.000 0.934 979 K CA -0.304 56.007 56.287 0.039 0.000 0.801 979 K CB 2.102 34.616 32.500 0.023 0.000 1.137 979 K HN 0.681 nan 8.250 nan 0.000 0.424 980 I N 2.702 123.309 120.570 0.061 0.000 2.471 980 I HA 0.075 4.250 4.170 0.009 0.000 0.286 980 I C 0.553 176.756 176.117 0.144 0.000 1.079 980 I CA -0.238 61.107 61.300 0.074 0.000 1.398 980 I CB 1.065 39.090 38.000 0.042 0.000 1.403 980 I HN 0.645 nan 8.210 nan 0.000 0.530 981 A N 5.241 128.175 122.820 0.189 0.000 2.454 981 A HA 0.221 4.546 4.320 0.009 0.000 0.260 981 A C 0.067 177.743 177.584 0.153 0.000 1.106 981 A CA -0.368 51.823 52.037 0.256 0.000 0.780 981 A CB -0.131 19.009 19.000 0.233 0.000 1.044 981 A HN 0.804 nan 8.150 nan 0.000 0.498 982 D N 1.356 121.778 120.400 0.036 0.000 2.804 982 D HA 0.196 4.841 4.640 0.009 0.000 0.308 982 D C -0.621 175.472 176.300 -0.346 0.000 1.371 982 D CA -0.241 53.672 54.000 -0.145 0.000 0.823 982 D CB -0.382 40.369 40.800 -0.082 0.000 1.126 982 D HN 0.242 nan 8.370 nan 0.000 0.467 983 F N 1.435 120.904 119.950 -0.802 0.000 2.394 983 F HA 0.496 5.028 4.527 0.008 0.000 0.340 983 F C 1.518 177.055 175.800 -0.438 0.000 1.105 983 F CA 0.526 58.045 58.000 -0.802 0.000 1.124 983 F CB 1.404 39.619 39.000 -1.310 0.000 1.145 983 F HN 0.266 nan 8.300 nan 0.000 0.505 984 G N 5.576 113.744 108.800 -1.053 0.000 2.198 984 G HA2 -0.258 3.708 3.960 0.009 0.000 0.260 984 G HA3 -0.258 3.708 3.960 0.009 0.000 0.260 984 G C -0.141 174.531 174.900 -0.379 0.000 1.025 984 G CA 0.276 44.979 45.100 -0.661 0.000 0.769 984 G HN 0.689 nan 8.290 nan 0.000 0.507 985 L N -0.188 120.851 121.223 -0.308 0.000 2.475 985 L HA 0.561 4.906 4.340 0.009 0.000 0.253 985 L C 1.016 177.825 176.870 -0.101 0.000 1.198 985 L CA -0.436 54.295 54.840 -0.181 0.000 0.814 985 L CB 0.955 42.991 42.059 -0.039 0.000 1.134 985 L HN 0.189 nan 8.230 nan 0.000 0.478 986 S N -0.243 115.419 115.700 -0.063 0.000 2.690 986 S HA 0.647 5.123 4.470 0.009 0.000 0.291 986 S C -0.531 174.006 174.600 -0.105 0.000 1.138 986 S CA -0.667 57.485 58.200 -0.081 0.000 1.013 986 S CB 1.919 65.079 63.200 -0.066 0.000 1.053 986 S HN 0.462 nan 8.310 nan 0.000 0.539 987 R N -0.125 120.267 120.500 -0.181 0.000 2.522 987 R HA 0.597 4.943 4.340 0.009 0.000 0.283 987 R C -0.340 175.851 176.300 -0.182 0.000 1.074 987 R CA 0.031 55.947 56.100 -0.306 0.000 0.925 987 R CB 1.236 31.215 30.300 -0.535 0.000 1.205 987 R HN 0.964 nan 8.270 nan 0.000 0.436 988 G N 1.480 110.199 108.800 -0.135 0.000 2.350 988 G HA2 -0.125 3.840 3.960 0.009 0.000 0.282 988 G HA3 -0.125 3.840 3.960 0.009 0.000 0.282 988 G C -0.574 174.311 174.900 -0.026 0.000 1.314 988 G CA -0.296 44.759 45.100 -0.075 0.000 0.915 988 G HN 0.507 nan 8.290 nan 0.000 0.499 989 Q N -0.419 119.378 119.800 -0.005 0.000 2.163 989 Q HA 0.225 4.570 4.340 0.009 0.000 0.198 989 Q C 0.658 176.687 176.000 0.047 0.000 0.954 989 Q CA 1.642 57.456 55.803 0.019 0.000 0.851 989 Q CB 0.155 28.901 28.738 0.013 0.000 0.928 989 Q HN 0.569 nan 8.270 nan 0.000 0.459 990 E N -0.867 119.364 120.200 0.053 0.000 2.390 990 E HA 0.405 4.761 4.350 0.009 0.000 0.280 990 E C -2.181 174.480 176.600 0.102 0.000 0.992 990 E CA -0.565 55.888 56.400 0.089 0.000 0.790 990 E CB 2.402 32.150 29.700 0.080 0.000 1.248 990 E HN -0.010 nan 8.360 nan 0.000 0.447 991 V N 4.115 124.124 119.914 0.158 0.000 2.760 991 V HA 0.533 4.659 4.120 0.009 0.000 0.309 991 V C -1.848 174.412 176.094 0.276 0.000 1.077 991 V CA -0.500 61.902 62.300 0.171 0.000 0.910 991 V CB 1.611 33.498 31.823 0.107 0.000 1.008 991 V HN 0.708 nan 8.190 nan 0.000 0.424 992 Y N 6.038 126.415 120.300 0.128 0.000 2.331 992 Y HA 0.764 5.317 4.550 0.005 0.000 0.338 992 Y C -0.917 175.073 175.900 0.150 0.000 0.992 992 Y CA -0.591 57.598 58.100 0.148 0.000 1.121 992 Y CB 1.871 40.381 38.460 0.083 0.000 1.184 992 Y HN 0.443 nan 8.280 nan 0.000 0.469 993 V N 8.474 128.097 119.914 -0.485 0.000 2.419 993 V HA 0.194 4.320 4.120 0.009 0.000 0.287 993 V C 0.846 176.590 176.094 -0.583 0.000 1.017 993 V CA -1.053 60.997 62.300 -0.417 0.000 0.844 993 V CB 1.149 32.880 31.823 -0.155 0.000 1.011 993 V HN 0.990 nan 8.190 nan 0.000 0.429 994 K N 4.114 124.123 120.400 -0.653 0.000 1.990 994 K HA -0.102 4.224 4.320 0.009 0.000 0.225 994 K C 0.753 177.289 176.600 -0.107 0.000 1.053 994 K CA 2.901 59.005 56.287 -0.304 0.000 0.982 994 K CB -0.040 32.444 32.500 -0.027 0.000 0.734 994 K HN 0.924 nan 8.250 nan 0.000 0.448 1001 P HA 0.108 nan 4.420 nan 0.000 0.225 1001 P C 1.078 178.578 177.300 0.333 0.000 1.768 1001 P CA -0.093 63.160 63.100 0.255 0.000 0.943 1001 P CB 0.394 32.188 31.700 0.158 0.000 1.936 1002 V N 1.763 121.808 119.914 0.218 0.000 2.370 1002 V HA -0.284 3.841 4.120 0.009 0.000 0.252 1002 V C 2.480 178.608 176.094 0.056 0.000 1.068 1002 V CA 1.949 64.297 62.300 0.080 0.000 1.061 1002 V CB -0.939 30.914 31.823 0.050 0.000 0.656 1002 V HN 0.395 nan 8.190 nan 0.000 0.455 1003 R N -1.497 119.104 120.500 0.169 0.000 2.316 1003 R HA -0.087 4.259 4.340 0.009 0.000 0.202 1003 R C 1.749 178.011 176.300 -0.064 0.000 1.029 1003 R CA 1.077 57.175 56.100 -0.004 0.000 1.018 1003 R CB -0.135 30.063 30.300 -0.171 0.000 0.888 1003 R HN 0.587 nan 8.270 nan 0.000 0.471 1004 W N -0.173 121.227 121.300 0.166 0.000 2.868 1004 W HA 0.297 4.963 4.660 0.011 0.000 0.320 1004 W C 0.101 176.758 176.519 0.229 0.000 1.076 1004 W CA -0.577 56.913 57.345 0.242 0.000 1.576 1004 W CB 0.339 29.925 29.460 0.211 0.000 1.030 1004 W HN -0.011 nan 8.180 nan 0.000 0.558 1005 M N 1.085 120.824 119.600 0.232 0.000 2.219 1005 M HA 0.289 4.775 4.480 0.009 0.000 0.353 1005 M C 0.702 176.661 176.300 -0.567 0.000 1.304 1005 M CA 0.034 55.305 55.300 -0.049 0.000 1.115 1005 M CB 0.893 33.444 32.600 -0.082 0.000 1.664 1005 M HN -0.245 nan 8.290 nan 0.000 0.459 1006 A N 3.591 125.922 122.820 -0.815 0.000 2.406 1006 A HA 0.244 4.570 4.320 0.009 0.000 0.243 1006 A C 1.145 178.076 177.584 -1.089 0.000 1.082 1006 A CA -0.371 50.716 52.037 -1.583 0.000 0.786 1006 A CB 0.110 18.659 19.000 -0.753 0.000 1.029 1006 A HN 1.023 nan 8.150 nan 0.000 0.495 1007 I N 0.511 120.366 120.570 -1.191 0.000 2.194 1007 I HA -0.289 3.886 4.170 0.009 0.000 0.246 1007 I C 2.628 178.497 176.117 -0.414 0.000 1.093 1007 I CA 2.066 62.994 61.300 -0.620 0.000 1.355 1007 I CB -0.289 37.481 38.000 -0.383 0.000 1.046 1007 I HN 0.937 nan 8.210 nan 0.000 0.413 1008 E N 0.659 120.668 120.200 -0.320 0.000 2.153 1008 E HA -0.170 4.186 4.350 0.009 0.000 0.194 1008 E C 2.001 178.478 176.600 -0.204 0.000 0.988 1008 E CA 1.581 57.893 56.400 -0.146 0.000 0.811 1008 E CB -0.422 29.263 29.700 -0.026 0.000 0.746 1008 E HN 0.399 nan 8.360 nan 0.000 0.466 1009 S N 1.225 116.708 115.700 -0.362 0.000 2.371 1009 S HA 0.037 4.512 4.470 0.009 0.000 0.224 1009 S C 2.156 176.561 174.600 -0.326 0.000 1.029 1009 S CA 0.716 58.637 58.200 -0.465 0.000 0.978 1009 S CB -0.229 62.590 63.200 -0.636 0.000 0.833 1009 S HN 0.188 nan 8.310 nan 0.000 0.466 1010 L N 1.701 122.707 121.223 -0.362 0.000 2.046 1010 L HA -0.141 4.205 4.340 0.009 0.000 0.208 1010 L C 2.204 178.973 176.870 -0.169 0.000 1.077 1010 L CA 0.946 55.591 54.840 -0.325 0.000 0.747 1010 L CB -0.636 41.066 42.059 -0.595 0.000 0.896 1010 L HN 0.259 nan 8.230 nan 0.000 0.432 1011 N N -0.611 117.892 118.700 -0.329 0.000 2.135 1011 N HA -0.134 4.612 4.740 0.009 0.000 0.186 1011 N C 1.272 176.439 175.510 -0.570 0.000 1.027 1011 N CA 1.496 54.215 53.050 -0.551 0.000 0.849 1011 N CB -0.121 37.768 38.487 -0.996 0.000 1.002 1011 N HN 0.409 nan 8.380 nan 0.000 0.425 1012 Y N -0.503 119.787 120.300 -0.017 0.000 2.557 1012 Y HA 0.318 4.873 4.550 0.008 0.000 0.247 1012 Y C 0.443 176.405 175.900 0.104 0.000 1.164 1012 Y CA -0.392 57.736 58.100 0.046 0.000 1.218 1012 Y CB 0.414 38.891 38.460 0.029 0.000 1.210 1012 Y HN -0.211 nan 8.280 nan 0.000 0.529 1013 S N 0.571 116.315 115.700 0.073 0.000 3.641 1013 S HA -0.150 4.326 4.470 0.009 0.000 0.346 1013 S C -0.064 174.511 174.600 -0.042 0.000 1.074 1013 S CA 0.578 58.761 58.200 -0.027 0.000 1.026 1013 S CB -2.292 60.896 63.200 -0.020 0.000 0.908 1013 S HN 0.378 nan 8.310 nan 0.000 0.479 1014 V N -1.872 117.964 119.914 -0.130 0.000 2.630 1014 V HA 0.923 5.049 4.120 0.009 0.000 0.305 1014 V C -0.511 175.362 176.094 -0.368 0.000 1.046 1014 V CA -0.953 61.324 62.300 -0.038 0.000 0.934 1014 V CB 1.175 33.052 31.823 0.090 0.000 1.003 1014 V HN 0.226 nan 8.190 nan 0.000 0.451 1015 Y N 1.621 121.967 120.300 0.077 0.000 2.442 1015 Y HA 0.808 5.365 4.550 0.010 0.000 0.344 1015 Y C 0.534 176.486 175.900 0.087 0.000 0.976 1015 Y CA -0.183 57.962 58.100 0.075 0.000 1.040 1015 Y CB 2.480 40.979 38.460 0.065 0.000 1.228 1015 Y HN 1.070 nan 8.280 nan 0.000 0.451 1016 T N -3.967 110.724 114.554 0.228 0.000 2.778 1016 T HA 0.263 4.618 4.350 0.009 0.000 0.293 1016 T C 0.807 175.636 174.700 0.215 0.000 1.144 1016 T CA -0.181 62.028 62.100 0.182 0.000 1.010 1016 T CB 1.153 70.100 68.868 0.131 0.000 1.325 1016 T HN 0.605 nan 8.240 nan 0.000 0.515 1017 T N -0.797 113.875 114.554 0.197 0.000 2.962 1017 T HA -0.066 4.290 4.350 0.009 0.000 0.270 1017 T C 1.542 176.358 174.700 0.193 0.000 1.088 1017 T CA 0.973 63.224 62.100 0.252 0.000 1.127 1017 T CB -0.635 68.377 68.868 0.240 0.000 0.883 1017 T HN 0.523 nan 8.240 nan 0.000 0.493 1018 N N 2.055 120.838 118.700 0.138 0.000 2.188 1018 N HA -0.071 4.675 4.740 0.009 0.000 0.184 1018 N C 2.268 177.875 175.510 0.162 0.000 1.018 1018 N CA 1.707 54.817 53.050 0.101 0.000 0.858 1018 N CB -0.400 38.146 38.487 0.099 0.000 0.989 1018 N HN 0.741 nan 8.380 nan 0.000 0.426 1019 S N 0.003 115.816 115.700 0.188 0.000 2.436 1019 S HA -0.008 4.468 4.470 0.009 0.000 0.228 1019 S C 1.373 176.179 174.600 0.344 0.000 1.014 1019 S CA 0.628 58.959 58.200 0.219 0.000 0.950 1019 S CB 0.027 63.292 63.200 0.110 0.000 0.784 1019 S HN 0.044 nan 8.310 nan 0.000 0.504 1020 D N 1.648 122.265 120.400 0.362 0.000 2.144 1020 D HA 0.004 4.649 4.640 0.009 0.000 0.200 1020 D C 2.001 178.614 176.300 0.521 0.000 0.978 1020 D CA 0.721 55.005 54.000 0.473 0.000 0.833 1020 D CB -0.358 40.766 40.800 0.541 0.000 0.961 1020 D HN 0.305 nan 8.370 nan 0.000 0.470 1021 V N 0.849 120.919 119.914 0.260 0.000 2.490 1021 V HA -0.181 3.944 4.120 0.009 0.000 0.250 1021 V C 2.096 178.368 176.094 0.297 0.000 1.061 1021 V CA 1.080 63.383 62.300 0.005 0.000 1.064 1021 V CB -0.331 31.297 31.823 -0.326 0.000 0.670 1021 V HN 0.400 nan 8.190 nan 0.000 0.461 1022 W N 0.995 122.420 121.300 0.208 0.000 2.379 1022 W HA -0.160 4.506 4.660 0.011 0.000 0.307 1022 W C 2.457 179.246 176.519 0.451 0.000 1.200 1022 W CA 1.889 59.440 57.345 0.345 0.000 1.297 1022 W CB -0.619 29.010 29.460 0.283 0.000 1.140 1022 W HN 0.317 nan 8.180 nan 0.000 0.507 1023 S N 0.174 116.349 115.700 0.793 0.000 2.368 1023 S HA -0.280 4.196 4.470 0.009 0.000 0.225 1023 S C 1.542 176.498 174.600 0.594 0.000 1.030 1023 S CA 1.702 60.330 58.200 0.714 0.000 0.999 1023 S CB -1.188 62.362 63.200 0.584 0.000 0.844 1023 S HN 0.421 nan 8.310 nan 0.000 0.459 1024 Y N 2.538 123.102 120.300 0.440 0.000 2.207 1024 Y HA -0.142 4.413 4.550 0.009 0.000 0.287 1024 Y C 2.319 178.393 175.900 0.290 0.000 1.156 1024 Y CA 1.238 59.558 58.100 0.368 0.000 1.182 1024 Y CB -0.912 37.812 38.460 0.440 0.000 0.979 1024 Y HN 0.223 nan 8.280 nan 0.000 0.521 1025 G N -0.581 108.372 108.800 0.256 0.000 2.418 1025 G HA2 -0.244 3.722 3.960 0.009 0.000 0.217 1025 G HA3 -0.244 3.722 3.960 0.009 0.000 0.217 1025 G C 1.644 176.767 174.900 0.373 0.000 1.158 1025 G CA 1.469 46.592 45.100 0.037 0.000 0.771 1025 G HN 0.369 nan 8.290 nan 0.000 0.545 1026 V N 0.851 121.075 119.914 0.516 0.000 2.427 1026 V HA -0.094 4.032 4.120 0.009 0.000 0.248 1026 V C 2.623 178.912 176.094 0.325 0.000 1.051 1026 V CA 1.403 63.877 62.300 0.289 0.000 1.048 1026 V CB -0.462 31.319 31.823 -0.069 0.000 0.666 1026 V HN 0.350 nan 8.190 nan 0.000 0.456 1027 L N 0.253 121.666 121.223 0.317 0.000 2.046 1027 L HA -0.103 4.243 4.340 0.009 0.000 0.208 1027 L C 2.164 179.083 176.870 0.080 0.000 1.077 1027 L CA 1.895 56.880 54.840 0.241 0.000 0.747 1027 L CB -0.972 41.148 42.059 0.102 0.000 0.896 1027 L HN 0.308 nan 8.230 nan 0.000 0.432 1028 L N -1.360 119.801 121.223 -0.105 0.000 2.083 1028 L HA -0.185 4.161 4.340 0.009 0.000 0.209 1028 L C 2.244 179.185 176.870 0.119 0.000 1.083 1028 L CA 1.833 56.624 54.840 -0.082 0.000 0.752 1028 L CB -1.036 40.918 42.059 -0.174 0.000 0.899 1028 L HN 0.530 nan 8.230 nan 0.000 0.433 1029 W N 0.705 122.033 121.300 0.046 0.000 2.388 1029 W HA -0.157 4.509 4.660 0.009 0.000 0.294 1029 W C 2.294 178.852 176.519 0.065 0.000 1.212 1029 W CA 1.836 59.234 57.345 0.089 0.000 1.271 1029 W CB 0.101 29.636 29.460 0.124 0.000 1.126 1029 W HN 0.231 nan 8.180 nan 0.000 0.535 1030 E N 0.112 120.541 120.200 0.382 0.000 2.072 1030 E HA -0.245 4.111 4.350 0.009 0.000 0.191 1030 E C 2.114 178.771 176.600 0.095 0.000 0.985 1030 E CA 1.757 58.322 56.400 0.274 0.000 0.801 1030 E CB -0.483 29.428 29.700 0.353 0.000 0.750 1030 E HN 0.354 nan 8.360 nan 0.000 0.452 1031 I N 0.768 121.399 120.570 0.102 0.000 2.179 1031 I HA -0.265 3.911 4.170 0.009 0.000 0.242 1031 I C 2.393 178.539 176.117 0.048 0.000 1.088 1031 I CA 0.892 62.254 61.300 0.103 0.000 1.357 1031 I CB -0.230 37.855 38.000 0.142 0.000 1.051 1031 I HN -0.007 nan 8.210 nan 0.000 0.409 1032 V N 0.722 120.624 119.914 -0.020 0.000 2.407 1032 V HA -0.241 3.884 4.120 0.009 0.000 0.248 1032 V C 2.307 178.306 176.094 -0.158 0.000 1.055 1032 V CA 2.207 64.462 62.300 -0.075 0.000 1.049 1032 V CB -0.688 31.063 31.823 -0.120 0.000 0.662 1032 V HN 0.608 nan 8.190 nan 0.000 0.455 1033 S N -0.618 114.883 115.700 -0.332 0.000 2.631 1033 S HA 0.174 4.650 4.470 0.009 0.000 0.217 1033 S C 0.831 175.353 174.600 -0.130 0.000 0.958 1033 S CA -0.140 57.841 58.200 -0.365 0.000 0.920 1033 S CB -0.537 62.169 63.200 -0.824 0.000 0.776 1033 S HN 0.446 nan 8.310 nan 0.000 0.517 1034 L N 0.303 121.497 121.223 -0.047 0.000 3.608 1034 L HA -0.201 4.145 4.340 0.009 0.000 0.422 1034 L C 1.082 177.935 176.870 -0.029 0.000 1.260 1034 L CA 0.189 55.021 54.840 -0.014 0.000 0.889 1034 L CB -2.309 39.739 42.059 -0.018 0.000 1.821 1034 L HN 0.680 nan 8.230 nan 0.000 0.884 1035 G N -1.529 107.283 108.800 0.019 0.000 2.132 1035 G HA2 -0.106 3.860 3.960 0.009 0.000 0.234 1035 G HA3 -0.106 3.860 3.960 0.009 0.000 0.234 1035 G C 0.529 175.491 174.900 0.103 0.000 0.989 1035 G CA 0.053 45.196 45.100 0.071 0.000 0.676 1035 G HN 1.098 nan 8.290 nan 0.000 0.522 1036 G N -0.423 108.428 108.800 0.086 0.000 2.527 1036 G HA2 0.514 4.480 3.960 0.009 0.000 0.248 1036 G HA3 0.514 4.480 3.960 0.009 0.000 0.248 1036 G C 0.313 175.425 174.900 0.353 0.000 1.231 1036 G CA 0.598 45.800 45.100 0.170 0.000 0.838 1036 G HN 0.566 nan 8.290 nan 0.000 0.570 1037 T N 3.571 118.298 114.554 0.289 0.000 2.779 1037 T HA 0.317 4.673 4.350 0.009 0.000 0.296 1037 T C -2.138 172.629 174.700 0.112 0.000 0.938 1037 T CA -0.464 61.771 62.100 0.226 0.000 1.119 1037 T CB 1.232 70.199 68.868 0.166 0.000 0.891 1037 T HN 0.226 nan 8.240 nan 0.000 0.526 1038 P HA 0.089 nan 4.420 nan 0.000 0.264 1038 P C -0.402 176.609 177.300 -0.481 0.000 1.193 1038 P CA -0.034 62.578 63.100 -0.814 0.000 0.763 1038 P CB -0.104 30.963 31.700 -1.056 0.000 0.810 1039 Y N -0.665 119.354 120.300 -0.468 0.000 3.589 1039 Y HA -0.255 4.301 4.550 0.009 0.000 0.218 1039 Y C 0.990 176.825 175.900 -0.109 0.000 1.234 1039 Y CA -0.266 57.691 58.100 -0.238 0.000 1.576 1039 Y CB -2.538 35.775 38.460 -0.245 0.000 1.487 1039 Y HN 0.379 nan 8.280 nan 0.000 0.616 1040 C N 1.226 120.556 119.300 0.050 0.000 2.519 1040 C HA 0.345 4.810 4.460 0.009 0.000 0.402 1040 C C 1.781 176.817 174.990 0.078 0.000 1.475 1040 C CA 1.899 60.968 59.018 0.085 0.000 1.504 1040 C CB -0.614 27.198 27.740 0.119 0.000 2.454 1040 C HN 1.370 nan 8.230 nan 0.000 0.615 1041 G N 5.392 114.229 108.800 0.061 0.000 2.493 1041 G HA2 -0.186 3.780 3.960 0.009 0.000 0.206 1041 G HA3 -0.186 3.780 3.960 0.009 0.000 0.206 1041 G C 0.195 175.105 174.900 0.018 0.000 1.109 1041 G CA 0.096 45.222 45.100 0.043 0.000 0.689 1041 G HN 0.688 nan 8.290 nan 0.000 0.516 1042 M N 2.733 122.338 119.600 0.008 0.000 2.243 1042 M HA 0.467 4.953 4.480 0.009 0.000 0.341 1042 M C 1.220 177.495 176.300 -0.043 0.000 1.130 1042 M CA 0.605 55.876 55.300 -0.048 0.000 1.162 1042 M CB 0.991 33.526 32.600 -0.110 0.000 1.497 1042 M HN 0.535 nan 8.290 nan 0.000 0.456 1043 T N -1.769 112.752 114.554 -0.056 0.000 2.902 1043 T HA 0.209 4.564 4.350 0.009 0.000 0.280 1043 T C 0.997 175.670 174.700 -0.044 0.000 0.992 1043 T CA -1.120 60.961 62.100 -0.032 0.000 1.015 1043 T CB 1.041 69.895 68.868 -0.023 0.000 1.044 1043 T HN 0.792 nan 8.240 nan 0.000 0.520 1044 C N 1.004 120.306 119.300 0.002 0.000 2.413 1044 C HA 0.029 4.495 4.460 0.009 0.000 0.277 1044 C C 3.277 178.341 174.990 0.124 0.000 1.265 1044 C CA 1.042 60.092 59.018 0.052 0.000 1.752 1044 C CB -1.930 25.880 27.740 0.117 0.000 1.998 1044 C HN 1.033 nan 8.230 nan 0.000 0.489 1045 A N 0.489 123.338 122.820 0.049 0.000 1.933 1045 A HA -0.212 4.114 4.320 0.009 0.000 0.218 1045 A C 2.031 179.621 177.584 0.010 0.000 1.175 1045 A CA 1.715 53.764 52.037 0.020 0.000 0.628 1045 A CB -0.549 18.426 19.000 -0.042 0.000 0.814 1045 A HN 0.721 nan 8.150 nan 0.000 0.444 1046 E N -0.213 119.956 120.200 -0.051 0.000 2.110 1046 E HA -0.139 4.216 4.350 0.009 0.000 0.193 1046 E C 1.936 178.434 176.600 -0.169 0.000 0.988 1046 E CA 1.048 57.379 56.400 -0.115 0.000 0.804 1046 E CB -0.281 29.326 29.700 -0.155 0.000 0.745 1046 E HN 0.645 nan 8.360 nan 0.000 0.458 1047 L N -0.188 120.914 121.223 -0.202 0.000 2.046 1047 L HA -0.198 4.148 4.340 0.009 0.000 0.208 1047 L C 2.282 179.011 176.870 -0.235 0.000 1.077 1047 L CA 1.177 55.816 54.840 -0.335 0.000 0.747 1047 L CB -0.516 41.254 42.059 -0.482 0.000 0.896 1047 L HN 0.167 nan 8.230 nan 0.000 0.432 1048 Y N 0.153 120.335 120.300 -0.196 0.000 2.256 1048 Y HA -0.286 4.269 4.550 0.008 0.000 0.288 1048 Y C 2.707 178.523 175.900 -0.141 0.000 1.155 1048 Y CA 1.819 59.822 58.100 -0.162 0.000 1.203 1048 Y CB -0.154 38.225 38.460 -0.134 0.000 0.980 1048 Y HN 0.292 nan 8.280 nan 0.000 0.530 1049 E N 0.197 120.406 120.200 0.015 0.000 2.042 1049 E HA -0.132 4.223 4.350 0.009 0.000 0.189 1049 E C 1.892 178.460 176.600 -0.053 0.000 0.974 1049 E CA 0.762 57.147 56.400 -0.025 0.000 0.806 1049 E CB 0.051 29.728 29.700 -0.039 0.000 0.769 1049 E HN 0.339 nan 8.360 nan 0.000 0.451 1050 K N 0.411 120.749 120.400 -0.104 0.000 2.103 1050 K HA -0.018 4.307 4.320 0.009 0.000 0.204 1050 K C 2.320 178.923 176.600 0.004 0.000 1.052 1050 K CA 0.743 56.977 56.287 -0.089 0.000 0.945 1050 K CB -0.026 32.316 32.500 -0.264 0.000 0.722 1050 K HN 0.177 nan 8.250 nan 0.000 0.443 1051 L N 0.807 122.006 121.223 -0.040 0.000 2.012 1051 L HA -0.163 4.182 4.340 0.009 0.000 0.210 1051 L C -0.786 176.115 176.870 0.052 0.000 1.073 1051 L CA 1.483 56.346 54.840 0.038 0.000 0.748 1051 L CB -1.304 40.718 42.059 -0.063 0.000 0.891 1051 L HN 0.081 nan 8.230 nan 0.000 0.431 1052 P HA -0.142 nan 4.420 nan 0.000 0.226 1052 P C 1.199 178.518 177.300 0.030 0.000 1.153 1052 P CA 1.057 64.156 63.100 -0.003 0.000 0.777 1052 P CB 0.041 31.717 31.700 -0.039 0.000 0.794 1053 Q N -1.932 117.893 119.800 0.042 0.000 2.451 1053 Q HA 0.196 4.542 4.340 0.009 0.000 0.206 1053 Q C 1.275 177.321 176.000 0.077 0.000 0.947 1053 Q CA 0.774 56.609 55.803 0.053 0.000 0.937 1053 Q CB -0.016 28.751 28.738 0.048 0.000 1.025 1053 Q HN 0.234 nan 8.270 nan 0.000 0.511 1054 G N 0.049 108.910 108.800 0.102 0.000 2.229 1054 G HA2 -0.281 3.685 3.960 0.009 0.000 0.189 1054 G HA3 -0.281 3.685 3.960 0.009 0.000 0.189 1054 G C -0.335 174.632 174.900 0.111 0.000 1.000 1054 G CA -0.446 44.714 45.100 0.100 0.000 0.663 1054 G HN 0.353 nan 8.290 nan 0.000 0.493 1055 Y N 3.225 123.541 120.300 0.026 0.000 2.610 1055 Y HA 0.574 5.129 4.550 0.009 0.000 0.332 1055 Y C 0.614 176.525 175.900 0.019 0.000 1.201 1055 Y CA 0.170 58.282 58.100 0.020 0.000 1.465 1055 Y CB 0.469 38.926 38.460 -0.006 0.000 1.283 1055 Y HN 0.201 nan 8.280 nan 0.000 0.563 1056 R N 5.259 125.413 120.500 -0.577 0.000 2.774 1056 R HA 0.380 4.725 4.340 0.009 0.000 0.272 1056 R C -1.232 174.733 176.300 -0.558 0.000 1.000 1056 R CA -1.287 54.577 56.100 -0.393 0.000 0.906 1056 R CB 1.376 31.576 30.300 -0.167 0.000 1.227 1056 R HN 0.804 nan 8.270 nan 0.000 0.468 1057 L N 1.961 122.840 121.223 -0.573 0.000 2.543 1057 L HA -0.012 4.334 4.340 0.009 0.000 0.285 1057 L C 0.777 177.606 176.870 -0.068 0.000 1.236 1057 L CA 0.751 55.242 54.840 -0.582 0.000 0.871 1057 L CB 0.136 41.469 42.059 -1.211 0.000 1.121 1057 L HN 0.351 nan 8.230 nan 0.000 0.501 1058 E N 2.244 122.455 120.200 0.018 0.000 2.318 1058 E HA 0.164 4.520 4.350 0.009 0.000 0.265 1058 E C -0.415 176.278 176.600 0.156 0.000 1.069 1058 E CA -0.773 55.681 56.400 0.089 0.000 0.893 1058 E CB 0.893 30.605 29.700 0.020 0.000 1.076 1058 E HN 0.293 nan 8.360 nan 0.000 0.414 1059 K N 2.816 122.963 120.400 -0.423 0.000 2.412 1059 K HA 0.095 4.420 4.320 0.009 0.000 0.284 1059 K C -2.291 174.183 176.600 -0.210 0.000 1.046 1059 K CA -1.380 54.525 56.287 -0.636 0.000 0.999 1059 K CB 0.217 32.037 32.500 -1.133 0.000 0.941 1059 K HN 0.151 nan 8.250 nan 0.000 0.474 1060 P HA -0.070 nan 4.420 nan 0.000 0.268 1060 P C 0.372 177.554 177.300 -0.197 0.000 1.208 1060 P CA 0.042 63.012 63.100 -0.216 0.000 0.777 1060 P CB 0.518 31.997 31.700 -0.368 0.000 0.875 1061 L N 1.371 122.468 121.223 -0.210 0.000 2.362 1061 L HA -0.105 4.241 4.340 0.009 0.000 0.219 1061 L C 1.544 178.284 176.870 -0.217 0.000 1.134 1061 L CA 1.067 55.779 54.840 -0.213 0.000 0.807 1061 L CB -0.672 41.242 42.059 -0.241 0.000 0.927 1061 L HN 0.511 nan 8.230 nan 0.000 0.447 1062 N N -1.204 117.362 118.700 -0.222 0.000 2.214 1062 N HA -0.018 4.728 4.740 0.009 0.000 0.214 1062 N C -0.054 175.435 175.510 -0.036 0.000 1.132 1062 N CA -0.309 52.668 53.050 -0.122 0.000 0.856 1062 N CB -0.231 38.204 38.487 -0.086 0.000 1.020 1062 N HN 0.086 nan 8.380 nan 0.000 0.509 1063 C N 1.243 120.505 119.300 -0.064 0.000 2.330 1063 C HA 0.375 4.841 4.460 0.009 0.000 0.344 1063 C C 0.185 175.184 174.990 0.016 0.000 1.273 1063 C CA -0.800 58.212 59.018 -0.009 0.000 1.879 1063 C CB -0.479 27.246 27.740 -0.025 0.000 2.376 1063 C HN 0.471 nan 8.230 nan 0.000 0.534 1064 D N 3.309 123.755 120.400 0.077 0.000 2.372 1064 D HA 0.117 4.762 4.640 0.009 0.000 0.243 1064 D C 1.029 177.405 176.300 0.126 0.000 1.121 1064 D CA 0.162 54.215 54.000 0.089 0.000 0.898 1064 D CB 0.890 41.782 40.800 0.154 0.000 1.202 1064 D HN 0.601 nan 8.370 nan 0.000 0.428 1065 D N 1.935 122.393 120.400 0.097 0.000 2.172 1065 D HA -0.213 4.433 4.640 0.009 0.000 0.196 1065 D C 1.386 177.773 176.300 0.145 0.000 0.999 1065 D CA 1.040 55.112 54.000 0.122 0.000 0.856 1065 D CB 0.053 40.902 40.800 0.081 0.000 0.934 1065 D HN 0.653 nan 8.370 nan 0.000 0.453 1066 E N 0.199 120.490 120.200 0.153 0.000 2.106 1066 E HA -0.119 4.237 4.350 0.009 0.000 0.192 1066 E C 2.121 178.754 176.600 0.054 0.000 0.984 1066 E CA 0.501 56.963 56.400 0.103 0.000 0.806 1066 E CB 0.277 30.055 29.700 0.130 0.000 0.750 1066 E HN 0.040 nan 8.360 nan 0.000 0.458 1067 V N 0.556 120.531 119.914 0.102 0.000 2.427 1067 V HA -0.237 3.888 4.120 0.009 0.000 0.248 1067 V C 2.071 178.201 176.094 0.059 0.000 1.051 1067 V CA 1.767 64.101 62.300 0.057 0.000 1.048 1067 V CB -0.661 31.222 31.823 0.099 0.000 0.666 1067 V HN 0.389 nan 8.190 nan 0.000 0.456 1068 Y N 1.495 121.784 120.300 -0.019 0.000 2.200 1068 Y HA -0.192 4.364 4.550 0.010 0.000 0.290 1068 Y C 2.361 178.199 175.900 -0.103 0.000 1.137 1068 Y CA 1.656 59.735 58.100 -0.034 0.000 1.163 1068 Y CB -0.377 38.090 38.460 0.012 0.000 0.988 1068 Y HN 0.327 nan 8.280 nan 0.000 0.518 1069 D N -0.061 120.276 120.400 -0.104 0.000 2.178 1069 D HA -0.169 4.477 4.640 0.009 0.000 0.201 1069 D C 2.185 178.316 176.300 -0.282 0.000 0.980 1069 D CA 1.108 54.983 54.000 -0.208 0.000 0.842 1069 D CB -0.366 40.389 40.800 -0.075 0.000 0.948 1069 D HN 0.358 nan 8.370 nan 0.000 0.472 1070 L N 0.613 121.702 121.223 -0.223 0.000 2.046 1070 L HA -0.106 4.240 4.340 0.009 0.000 0.208 1070 L C 2.257 178.883 176.870 -0.408 0.000 1.077 1070 L CA 1.478 56.180 54.840 -0.230 0.000 0.747 1070 L CB -0.630 41.350 42.059 -0.131 0.000 0.896 1070 L HN -0.041 nan 8.230 nan 0.000 0.432 1071 M N -1.173 118.101 119.600 -0.544 0.000 2.080 1071 M HA -0.207 4.279 4.480 0.009 0.000 0.260 1071 M C 2.250 177.608 176.300 -1.569 0.000 1.068 1071 M CA 1.483 56.148 55.300 -1.058 0.000 1.109 1071 M CB -0.405 31.623 32.600 -0.953 0.000 1.342 1071 M HN 0.161 nan 8.290 nan 0.000 0.405 1072 R N 0.545 120.402 120.500 -1.072 0.000 2.096 1072 R HA -0.121 4.224 4.340 0.009 0.000 0.235 1072 R C 1.965 177.953 176.300 -0.519 0.000 1.127 1072 R CA 1.384 57.050 56.100 -0.723 0.000 0.968 1072 R CB -0.931 29.058 30.300 -0.518 0.000 0.861 1072 R HN 0.616 nan 8.270 nan 0.000 0.440 1073 Q N -0.357 119.171 119.800 -0.454 0.000 2.084 1073 Q HA -0.132 4.214 4.340 0.009 0.000 0.202 1073 Q C 2.286 178.085 176.000 -0.333 0.000 0.978 1073 Q CA 1.615 57.235 55.803 -0.306 0.000 0.844 1073 Q CB -0.280 28.314 28.738 -0.241 0.000 0.898 1073 Q HN 0.318 nan 8.270 nan 0.000 0.426 1074 C N -0.432 118.559 119.300 -0.515 0.000 2.419 1074 C HA -0.101 4.364 4.460 0.009 0.000 0.283 1074 C C 1.218 175.965 174.990 -0.405 0.000 1.373 1074 C CA 0.059 58.802 59.018 -0.458 0.000 1.781 1074 C CB -0.853 26.567 27.740 -0.534 0.000 1.886 1074 C HN 0.611 nan 8.230 nan 0.000 0.520 1075 W N 0.936 121.949 121.300 -0.479 0.000 3.102 1075 W HA 0.345 5.010 4.660 0.009 0.000 0.401 1075 W C 0.694 177.015 176.519 -0.329 0.000 1.070 1075 W CA -1.060 55.759 57.345 -0.877 0.000 1.921 1075 W CB -1.010 27.703 29.460 -1.245 0.000 1.118 1075 W HN 0.293 nan 8.180 nan 0.000 0.647 1076 R N 1.303 121.816 120.500 0.022 0.000 2.623 1076 R HA -0.018 4.327 4.340 0.009 0.000 0.271 1076 R C 1.601 178.007 176.300 0.176 0.000 1.043 1076 R CA 0.251 56.384 56.100 0.055 0.000 1.083 1076 R CB 0.916 31.198 30.300 -0.030 0.000 0.974 1076 R HN 0.143 nan 8.270 nan 0.000 0.436 1077 E N 2.722 123.005 120.200 0.138 0.000 2.085 1077 E HA -0.188 4.168 4.350 0.009 0.000 0.194 1077 E C -0.365 176.240 176.600 0.008 0.000 0.994 1077 E CA 1.303 57.781 56.400 0.131 0.000 0.801 1077 E CB 0.250 29.997 29.700 0.078 0.000 0.743 1077 E HN 0.318 nan 8.360 nan 0.000 0.453 1078 K N 1.205 121.526 120.400 -0.131 0.000 2.338 1078 K HA 0.060 4.386 4.320 0.009 0.000 0.290 1078 K C -2.037 174.318 176.600 -0.409 0.000 1.069 1078 K CA -1.383 54.646 56.287 -0.430 0.000 0.941 1078 K CB 1.132 33.199 32.500 -0.722 0.000 1.023 1078 K HN 0.047 nan 8.250 nan 0.000 0.477 1079 P HA -0.218 nan 4.420 nan 0.000 0.215 1079 P C 0.666 177.929 177.300 -0.063 0.000 1.157 1079 P CA 1.383 64.443 63.100 -0.067 0.000 0.874 1079 P CB -0.051 31.674 31.700 0.042 0.000 0.790 1080 Y N -0.949 119.376 120.300 0.042 0.000 2.639 1080 Y HA 0.057 4.612 4.550 0.009 0.000 0.297 1080 Y C 1.491 177.398 175.900 0.013 0.000 1.151 1080 Y CA 0.386 58.500 58.100 0.023 0.000 1.335 1080 Y CB -1.579 36.892 38.460 0.019 0.000 0.994 1080 Y HN 0.072 nan 8.280 nan 0.000 0.548 1081 E N 0.786 120.909 120.200 -0.129 0.000 2.452 1081 E HA 0.100 4.456 4.350 0.009 0.000 0.197 1081 E C 0.303 176.872 176.600 -0.052 0.000 1.022 1081 E CA -0.202 56.165 56.400 -0.054 0.000 0.890 1081 E CB 0.223 29.855 29.700 -0.114 0.000 0.918 1081 E HN 0.470 nan 8.360 nan 0.000 0.496 1082 R N 2.510 122.976 120.500 -0.057 0.000 2.594 1082 R HA 0.124 4.469 4.340 0.009 0.000 0.272 1082 R C -2.094 174.151 176.300 -0.091 0.000 1.074 1082 R CA -1.302 54.753 56.100 -0.074 0.000 1.105 1082 R CB -0.129 30.143 30.300 -0.045 0.000 1.008 1082 R HN 0.003 nan 8.270 nan 0.000 0.472 1083 P HA -0.010 nan 4.420 nan 0.000 0.272 1083 P C -0.621 176.564 177.300 -0.191 0.000 1.240 1083 P CA -0.327 62.693 63.100 -0.134 0.000 0.791 1083 P CB 0.825 32.439 31.700 -0.143 0.000 0.978 1084 S N -0.322 115.289 115.700 -0.149 0.000 2.669 1084 S HA 0.268 4.744 4.470 0.009 0.000 0.270 1084 S C 1.038 175.513 174.600 -0.208 0.000 1.225 1084 S CA -0.450 57.651 58.200 -0.165 0.000 0.991 1084 S CB 0.049 63.224 63.200 -0.041 0.000 0.987 1084 S HN 0.229 nan 8.310 nan 0.000 0.552 1085 F N 0.714 120.620 119.950 -0.074 0.000 2.269 1085 F HA 0.058 4.590 4.527 0.009 0.000 0.301 1085 F C 2.677 178.412 175.800 -0.107 0.000 1.082 1085 F CA 1.130 59.045 58.000 -0.141 0.000 1.360 1085 F CB -1.022 37.901 39.000 -0.128 0.000 1.041 1085 F HN 0.778 nan 8.300 nan 0.000 0.512 1086 A N -0.448 122.436 122.820 0.107 0.000 1.898 1086 A HA -0.198 4.127 4.320 0.009 0.000 0.216 1086 A C 2.143 179.739 177.584 0.020 0.000 1.181 1086 A CA 1.408 53.483 52.037 0.063 0.000 0.620 1086 A CB -0.643 18.391 19.000 0.057 0.000 0.819 1086 A HN 0.424 nan 8.150 nan 0.000 0.442 1087 Q N -0.527 119.267 119.800 -0.010 0.000 2.119 1087 Q HA -0.038 4.307 4.340 0.009 0.000 0.201 1087 Q C 1.977 177.950 176.000 -0.045 0.000 0.972 1087 Q CA 1.301 57.085 55.803 -0.031 0.000 0.847 1087 Q CB -0.284 28.425 28.738 -0.048 0.000 0.903 1087 Q HN 0.725 nan 8.270 nan 0.000 0.433 1088 I N 0.410 120.940 120.570 -0.067 0.000 2.226 1088 I HA -0.271 3.905 4.170 0.009 0.000 0.245 1088 I C 2.212 178.310 176.117 -0.031 0.000 1.100 1088 I CA 0.686 61.941 61.300 -0.074 0.000 1.374 1088 I CB -0.168 37.736 38.000 -0.160 0.000 1.057 1088 I HN 0.226 nan 8.210 nan 0.000 0.413 1089 L N 0.299 121.516 121.223 -0.009 0.000 2.093 1089 L HA -0.127 4.219 4.340 0.009 0.000 0.208 1089 L C 2.331 179.203 176.870 0.004 0.000 1.085 1089 L CA 1.636 56.484 54.840 0.015 0.000 0.755 1089 L CB -0.382 41.700 42.059 0.038 0.000 0.904 1089 L HN -0.042 nan 8.230 nan 0.000 0.435 1090 V N -1.020 118.892 119.914 -0.003 0.000 2.295 1090 V HA -0.264 3.862 4.120 0.009 0.000 0.246 1090 V C 2.562 178.638 176.094 -0.031 0.000 1.049 1090 V CA 1.876 64.171 62.300 -0.010 0.000 1.024 1090 V CB -0.591 31.227 31.823 -0.008 0.000 0.648 1090 V HN 0.507 nan 8.190 nan 0.000 0.447 1091 S N 0.043 115.718 115.700 -0.042 0.000 2.359 1091 S HA -0.150 4.326 4.470 0.009 0.000 0.224 1091 S C 1.906 176.450 174.600 -0.094 0.000 1.035 1091 S CA 1.589 59.748 58.200 -0.068 0.000 1.018 1091 S CB -0.385 62.773 63.200 -0.071 0.000 0.876 1091 S HN 0.452 nan 8.310 nan 0.000 0.448 1092 L N 1.661 122.845 121.223 -0.066 0.000 2.046 1092 L HA -0.135 4.211 4.340 0.009 0.000 0.208 1092 L C 2.215 179.023 176.870 -0.104 0.000 1.077 1092 L CA 0.934 55.725 54.840 -0.082 0.000 0.747 1092 L CB -0.659 41.392 42.059 -0.013 0.000 0.896 1092 L HN 0.266 nan 8.230 nan 0.000 0.432 1093 N N 0.016 118.680 118.700 -0.060 0.000 2.223 1093 N HA -0.136 4.610 4.740 0.009 0.000 0.185 1093 N C 1.874 177.350 175.510 -0.058 0.000 1.016 1093 N CA 0.954 53.976 53.050 -0.047 0.000 0.863 1093 N CB -0.177 38.306 38.487 -0.006 0.000 0.983 1093 N HN 0.332 nan 8.380 nan 0.000 0.429 1094 R N 0.521 120.980 120.500 -0.069 0.000 2.081 1094 R HA 0.033 4.378 4.340 0.009 0.000 0.235 1094 R C 2.186 178.431 176.300 -0.093 0.000 1.131 1094 R CA 0.894 56.957 56.100 -0.061 0.000 0.960 1094 R CB -0.474 29.791 30.300 -0.059 0.000 0.856 1094 R HN 0.333 nan 8.270 nan 0.000 0.436 1095 M N 0.725 120.196 119.600 -0.216 0.000 2.175 1095 M HA -0.113 4.373 4.480 0.009 0.000 0.264 1095 M C 2.363 178.583 176.300 -0.133 0.000 1.063 1095 M CA 1.478 56.544 55.300 -0.391 0.000 1.119 1095 M CB -0.319 31.735 32.600 -0.910 0.000 1.377 1095 M HN 0.082 nan 8.290 nan 0.000 0.415 1096 L N -0.096 121.048 121.223 -0.132 0.000 2.131 1096 L HA -0.185 4.161 4.340 0.009 0.000 0.210 1096 L C 2.458 179.323 176.870 -0.008 0.000 1.092 1096 L CA 0.854 55.638 54.840 -0.095 0.000 0.759 1096 L CB -0.534 41.405 42.059 -0.200 0.000 0.903 1096 L HN 0.294 nan 8.230 nan 0.000 0.435 1097 E N 0.340 120.542 120.200 0.003 0.000 2.204 1097 E HA -0.068 4.288 4.350 0.009 0.000 0.194 1097 E C 0.431 177.062 176.600 0.051 0.000 0.989 1097 E CA 0.553 56.970 56.400 0.029 0.000 0.824 1097 E CB -0.036 29.676 29.700 0.021 0.000 0.756 1097 E HN 0.611 nan 8.360 nan 0.000 0.477 1098 E N -0.450 119.799 120.200 0.081 0.000 2.349 1098 E HA 0.326 4.681 4.350 0.009 0.000 0.262 1098 E C 1.311 177.970 176.600 0.098 0.000 1.088 1098 E CA 0.030 56.491 56.400 0.103 0.000 0.899 1098 E CB 0.663 30.460 29.700 0.162 0.000 1.044 1098 E HN 0.026 nan 8.360 nan 0.000 0.420 1099 R N 2.472 123.009 120.500 0.061 0.000 2.236 1099 R HA -0.047 4.299 4.340 0.009 0.000 0.208 1099 R C 1.129 177.441 176.300 0.020 0.000 1.036 1099 R CA 1.037 57.161 56.100 0.039 0.000 1.001 1099 R CB -0.667 29.646 30.300 0.021 0.000 0.896 1099 R HN 0.432 nan 8.270 nan 0.000 0.464 1100 K N 1.222 121.624 120.400 0.003 0.000 2.485 1100 K HA 0.027 4.352 4.320 0.009 0.000 0.277 1100 K C -0.779 175.725 176.600 -0.160 0.000 0.990 1100 K CA 0.401 56.614 56.287 -0.122 0.000 0.994 1100 K CB 0.465 32.820 32.500 -0.243 0.000 0.906 1100 K HN 0.255 nan 8.250 nan 0.000 0.488 1101 T N 4.326 118.761 114.554 -0.197 0.000 2.749 1101 T HA 0.165 4.520 4.350 0.009 0.000 0.295 1101 T C 0.142 174.685 174.700 -0.261 0.000 0.936 1101 T CA -0.181 61.852 62.100 -0.112 0.000 1.060 1101 T CB 0.335 69.187 68.868 -0.026 0.000 0.904 1101 T HN 0.513 nan 8.240 nan 0.000 0.500 1102 Y N 1.900 122.213 120.300 0.022 0.000 2.522 1102 Y HA 0.284 4.840 4.550 0.010 0.000 0.277 1102 Y C 0.979 176.895 175.900 0.028 0.000 1.104 1102 Y CA -0.069 58.043 58.100 0.019 0.000 1.260 1102 Y CB 0.853 39.318 38.460 0.009 0.000 1.151 1102 Y HN 0.318 nan 8.280 nan 0.000 0.539 1103 V N 1.687 121.700 119.914 0.165 0.000 2.305 1103 V HA 0.194 4.320 4.120 0.009 0.000 0.275 1103 V C -0.780 175.387 176.094 0.121 0.000 1.020 1103 V CA -1.143 61.231 62.300 0.123 0.000 0.811 1103 V CB 0.685 32.576 31.823 0.113 0.000 1.031 1103 V HN 0.158 nan 8.190 nan 0.000 0.439 1104 N N 2.994 121.775 118.700 0.135 0.000 2.492 1104 N HA 0.175 4.921 4.740 0.009 0.000 0.262 1104 N C 0.956 176.631 175.510 0.274 0.000 1.202 1104 N CA 0.834 53.998 53.050 0.190 0.000 0.926 1104 N CB 1.230 39.857 38.487 0.234 0.000 1.078 1104 N HN 0.753 nan 8.380 nan 0.000 0.454 1105 T N -1.891 112.753 114.554 0.149 0.000 3.144 1105 T HA 0.181 4.536 4.350 0.009 0.000 0.290 1105 T C -0.027 174.564 174.700 -0.182 0.000 0.966 1105 T CA -0.366 61.736 62.100 0.004 0.000 0.907 1105 T CB -0.385 68.468 68.868 -0.026 0.000 1.152 1105 T HN 0.319 nan 8.240 nan 0.000 0.532 1106 T N 2.946 117.418 114.554 -0.137 0.000 2.817 1106 T HA 0.479 4.835 4.350 0.009 0.000 0.293 1106 T C 1.478 175.949 174.700 -0.382 0.000 0.964 1106 T CA -0.540 61.321 62.100 -0.398 0.000 1.085 1106 T CB 1.180 69.615 68.868 -0.723 0.000 0.921 1106 T HN 0.144 nan 8.240 nan 0.000 0.502 1107 L N 2.746 123.742 121.223 -0.377 0.000 1.989 1107 L HA -0.108 4.238 4.340 0.009 0.000 0.211 1107 L C 1.077 177.945 176.870 -0.003 0.000 1.071 1107 L CA 1.385 56.122 54.840 -0.173 0.000 0.749 1107 L CB -0.614 41.336 42.059 -0.182 0.000 0.890 1107 L HN 0.718 nan 8.230 nan 0.000 0.431 1108 Y N -1.087 119.213 120.300 0.001 0.000 2.865 1108 Y HA -0.457 4.098 4.550 0.009 0.000 0.468 1108 Y C 1.760 177.659 175.900 -0.001 0.000 1.176 1108 Y CA 1.423 59.524 58.100 0.002 0.000 2.599 1108 Y CB -1.120 37.350 38.460 0.016 0.000 1.207 1108 Y HN 0.156 nan 8.280 nan 0.000 0.627 1109 E N 1.142 121.473 120.200 0.218 0.000 2.498 1109 E HA 0.226 4.582 4.350 0.009 0.000 0.203 1109 E C -0.071 176.574 176.600 0.076 0.000 1.013 1109 E CA 0.298 56.758 56.400 0.100 0.000 0.927 1109 E CB 0.755 30.491 29.700 0.062 0.000 1.012 1109 E HN 0.270 nan 8.360 nan 0.000 0.482 1110 K N 0.582 121.048 120.400 0.110 0.000 2.600 1110 K HA 0.284 4.610 4.320 0.009 0.000 0.262 1110 K C -2.256 174.426 176.600 0.136 0.000 0.935 1110 K CA -0.518 55.817 56.287 0.080 0.000 0.866 1110 K CB 1.242 33.758 32.500 0.027 0.000 1.354 1110 K HN -0.062 nan 8.250 nan 0.000 0.419 1111 F N 1.913 121.822 119.950 -0.067 0.000 2.588 1111 F HA 0.459 4.991 4.527 0.009 0.000 0.314 1111 F C -1.361 174.347 175.800 -0.154 0.000 1.134 1111 F CA -0.145 57.795 58.000 -0.100 0.000 0.961 1111 F CB 2.363 41.281 39.000 -0.137 0.000 1.239 1111 F HN 0.368 nan 8.300 nan 0.000 0.448 1112 T N 5.028 119.346 114.554 -0.392 0.000 2.792 1112 T HA 0.373 4.729 4.350 0.009 0.000 0.280 1112 T C -0.996 173.676 174.700 -0.047 0.000 0.990 1112 T CA -0.345 61.654 62.100 -0.168 0.000 0.960 1112 T CB 0.789 69.567 68.868 -0.151 0.000 0.939 1112 T HN 0.432 nan 8.240 nan 0.000 0.439 1113 Y N 1.628 121.993 120.300 0.109 0.000 2.316 1113 Y HA 0.460 5.016 4.550 0.010 0.000 0.331 1113 Y C 1.097 177.020 175.900 0.038 0.000 1.083 1113 Y CA -1.354 56.820 58.100 0.123 0.000 1.206 1113 Y CB 0.815 39.357 38.460 0.137 0.000 1.195 1113 Y HN 0.767 nan 8.280 nan 0.000 0.497 1114 A N 3.176 126.101 122.820 0.174 0.000 2.498 1114 A HA 0.346 4.672 4.320 0.009 0.000 0.239 1114 A C 0.721 178.379 177.584 0.124 0.000 1.068 1114 A CA 0.126 52.217 52.037 0.089 0.000 0.766 1114 A CB -0.144 18.844 19.000 -0.019 0.000 1.003 1114 A HN 0.907 nan 8.150 nan 0.000 0.497 1115 G N 0.034 108.914 108.800 0.134 0.000 2.554 1115 G HA2 0.444 4.409 3.960 0.009 0.000 0.238 1115 G HA3 0.444 4.409 3.960 0.009 0.000 0.238 1115 G C -0.286 174.690 174.900 0.127 0.000 1.259 1115 G CA -0.363 44.812 45.100 0.125 0.000 0.843 1115 G HN 0.704 nan 8.290 nan 0.000 0.582 1116 I N 1.097 121.731 120.570 0.106 0.000 2.466 1116 I HA 0.108 4.284 4.170 0.009 0.000 0.279 1116 I C -0.971 175.203 176.117 0.095 0.000 1.033 1116 I CA -0.528 60.834 61.300 0.104 0.000 1.123 1116 I CB 1.854 39.902 38.000 0.080 0.000 1.237 1116 I HN 0.412 nan 8.210 nan 0.000 0.460 1117 D N 5.030 125.492 120.400 0.102 0.000 2.494 1117 D HA 0.177 4.822 4.640 0.009 0.000 0.217 1117 D C 0.916 177.270 176.300 0.090 0.000 1.153 1117 D CA -0.194 53.859 54.000 0.088 0.000 0.954 1117 D CB 0.659 41.510 40.800 0.085 0.000 1.034 1117 D HN 0.499 nan 8.370 nan 0.000 0.518 1118 C N 2.420 121.767 119.300 0.078 0.000 2.443 1118 C HA -0.005 4.460 4.460 0.009 0.000 0.290 1118 C C 2.618 177.650 174.990 0.069 0.000 1.476 1118 C CA 1.019 60.082 59.018 0.075 0.000 1.772 1118 C CB -1.705 26.072 27.740 0.062 0.000 1.714 1118 C HN 0.805 nan 8.230 nan 0.000 0.562 1119 S N -0.231 115.507 115.700 0.065 0.000 2.603 1119 S HA 0.481 4.957 4.470 0.009 0.000 0.220 1119 S C 1.472 176.110 174.600 0.064 0.000 0.967 1119 S CA 0.985 59.219 58.200 0.057 0.000 0.920 1119 S CB -0.095 63.134 63.200 0.048 0.000 0.773 1119 S HN 0.590 nan 8.310 nan 0.000 0.529 1120 A N -0.015 122.855 122.820 0.082 0.000 2.545 1120 A HA 0.539 4.865 4.320 0.009 0.000 0.263 1120 A C 0.405 178.063 177.584 0.124 0.000 1.202 1120 A CA -0.164 51.932 52.037 0.099 0.000 0.959 1120 A CB 0.563 19.626 19.000 0.105 0.000 1.124 1120 A HN 0.409 nan 8.150 nan 0.000 0.543 1121 E N 0.000 120.265 120.200 0.109 0.000 2.725 1121 E HA 0.000 4.356 4.350 0.009 0.000 0.291 1121 E CA 0.000 56.466 56.400 0.110 0.000 0.976 1121 E CB 0.000 29.771 29.700 0.118 0.000 0.812 1121 E HN 0.000 nan 8.360 nan 0.000 0.440