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 1m8w_1_B DATA FIRST_RESID 828 DATA SEQUENCE GRSRLLEDFR NNRYPNLQLR EIAGHIMEFS QDQHGSRFIQ LKLERATPAE DATA SEQUENCE RQLVFNEILQ AAYQLMVDVF GNYVIQKFFE FGSLEQKLAL AERIRGHVLS DATA SEQUENCE LALQMYGCRV IQKALEFIPS DQQNEMVREL DGHVLKCVKD QNGNHVVQKC DATA SEQUENCE IECVQPQSLQ FIIDAFKGQV FALSTHPYGC RVIQRILEHC LPDQTLPILE DATA SEQUENCE ELHQHTEQLV QDQYGNYVIQ HVLEHGRPED KSKIVAEIRG NVLVLSQHKF DATA SEQUENCE ASNVVEKCVT HASRTERAVL IDEVCTMNDG PHSALYTMMK DQYANYVVQK DATA SEQUENCE MIDVAEPGQR KIVMHKIRPH IATLRKYTYG KHILAKLEKY Y 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 828 G HA2 0.000 nan 3.960 nan 0.000 0.244 828 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 828 G C 0.000 174.916 174.900 0.027 0.000 0.946 828 G CA 0.000 45.112 45.100 0.020 0.000 0.502 829 R N 1.677 122.188 120.500 0.019 0.000 2.480 829 R HA 0.208 4.586 4.340 0.063 0.000 0.303 829 R C 1.109 177.432 176.300 0.039 0.000 0.985 829 R CA 0.145 56.255 56.100 0.016 0.000 1.051 829 R CB 0.841 31.136 30.300 -0.008 0.000 0.935 829 R HN 0.479 nan 8.270 nan 0.000 0.410 830 S N 1.539 117.284 115.700 0.076 0.000 2.576 830 S HA -0.041 4.467 4.470 0.063 0.000 0.272 830 S C 1.487 176.128 174.600 0.069 0.000 1.352 830 S CA -0.400 57.868 58.200 0.112 0.000 1.021 830 S CB 0.936 64.284 63.200 0.248 0.000 0.887 830 S HN 0.665 nan 8.310 nan 0.000 0.542 831 R N 1.901 122.443 120.500 0.070 0.000 2.091 831 R HA -0.101 4.277 4.340 0.063 0.000 0.238 831 R C 2.093 178.440 176.300 0.077 0.000 1.136 831 R CA 2.214 58.352 56.100 0.062 0.000 0.959 831 R CB -1.000 29.338 30.300 0.064 0.000 0.856 831 R HN 0.671 nan 8.270 nan 0.000 0.437 832 L N -0.009 121.232 121.223 0.031 0.000 2.012 832 L HA -0.089 4.288 4.340 0.063 0.000 0.210 832 L C 1.979 178.894 176.870 0.075 0.000 1.073 832 L CA 1.707 56.545 54.840 -0.004 0.000 0.748 832 L CB -0.773 41.106 42.059 -0.300 0.000 0.891 832 L HN 0.381 nan 8.230 nan 0.000 0.431 833 L N -0.555 120.674 121.223 0.010 0.000 2.027 833 L HA -0.135 4.243 4.340 0.063 0.000 0.206 833 L C 2.497 179.350 176.870 -0.029 0.000 1.074 833 L CA 1.657 56.397 54.840 -0.167 0.000 0.745 833 L CB -0.916 40.975 42.059 -0.280 0.000 0.898 833 L HN 0.297 nan 8.230 nan 0.000 0.433 834 E N 0.080 120.283 120.200 0.005 0.000 2.049 834 E HA -0.242 4.145 4.350 0.063 0.000 0.198 834 E C 1.910 178.532 176.600 0.037 0.000 1.007 834 E CA 1.674 58.080 56.400 0.009 0.000 0.809 834 E CB -0.417 29.291 29.700 0.014 0.000 0.749 834 E HN 0.561 nan 8.360 nan 0.000 0.450 835 D N 0.018 120.485 120.400 0.113 0.000 2.123 835 D HA -0.153 4.525 4.640 0.063 0.000 0.196 835 D C 1.749 178.167 176.300 0.196 0.000 0.992 835 D CA 0.640 54.725 54.000 0.141 0.000 0.833 835 D CB -0.543 40.416 40.800 0.266 0.000 0.954 835 D HN 0.133 nan 8.370 nan 0.000 0.455 836 F N 1.658 121.706 119.950 0.162 0.000 2.134 836 F HA -0.100 4.464 4.527 0.062 0.000 0.299 836 F C 2.171 177.932 175.800 -0.064 0.000 1.097 836 F CA 1.320 59.374 58.000 0.091 0.000 1.264 836 F CB -0.072 38.909 39.000 -0.032 0.000 1.001 836 F HN -0.216 nan 8.300 nan 0.000 0.479 837 R N 0.054 120.448 120.500 -0.176 0.000 2.193 837 R HA -0.106 4.272 4.340 0.063 0.000 0.229 837 R C 0.368 176.459 176.300 -0.347 0.000 1.110 837 R CA 1.127 57.036 56.100 -0.318 0.000 0.988 837 R CB -0.398 29.830 30.300 -0.120 0.000 0.871 837 R HN 0.275 nan 8.270 nan 0.000 0.458 838 N N 1.296 119.852 118.700 -0.239 0.000 2.546 838 N HA -0.029 4.749 4.740 0.063 0.000 0.286 838 N C -0.689 174.692 175.510 -0.214 0.000 1.259 838 N CA -0.066 52.863 53.050 -0.202 0.000 0.939 838 N CB 0.239 38.651 38.487 -0.124 0.000 1.243 838 N HN 0.106 nan 8.380 nan 0.000 0.511 839 N N 1.454 119.969 118.700 -0.309 0.000 2.684 839 N HA -0.235 4.543 4.740 0.063 0.000 0.284 839 N C 0.465 175.872 175.510 -0.172 0.000 1.067 839 N CA 0.495 53.389 53.050 -0.260 0.000 0.791 839 N CB -0.277 38.083 38.487 -0.212 0.000 0.934 839 N HN 0.463 nan 8.380 nan 0.000 0.566 840 R N 0.846 121.256 120.500 -0.150 0.000 2.517 840 R HA 0.127 4.504 4.340 0.063 0.000 0.265 840 R C -0.248 175.862 176.300 -0.315 0.000 0.921 840 R CA 0.119 56.086 56.100 -0.222 0.000 1.054 840 R CB 0.504 30.648 30.300 -0.261 0.000 1.340 840 R HN 0.286 nan 8.270 nan 0.000 0.551 841 Y N 1.159 121.457 120.300 -0.003 0.000 2.553 841 Y HA 0.297 4.884 4.550 0.062 0.000 0.369 841 Y C -1.651 174.286 175.900 0.062 0.000 0.964 841 Y CA -2.397 55.734 58.100 0.053 0.000 1.156 841 Y CB 1.196 39.734 38.460 0.130 0.000 1.218 841 Y HN 0.058 nan 8.280 nan 0.000 0.630 842 P HA -0.283 nan 4.420 nan 0.000 0.218 842 P C -0.004 177.380 177.300 0.139 0.000 1.154 842 P CA 1.599 64.750 63.100 0.086 0.000 0.872 842 P CB 0.472 32.192 31.700 0.033 0.000 0.790 843 N N -0.597 118.195 118.700 0.154 0.000 2.776 843 N HA 0.343 5.121 4.740 0.063 0.000 0.245 843 N C -1.218 174.397 175.510 0.175 0.000 1.121 843 N CA -0.574 52.568 53.050 0.153 0.000 0.852 843 N CB 0.190 38.739 38.487 0.103 0.000 1.142 843 N HN -0.113 nan 8.380 nan 0.000 0.514 844 L N 2.967 124.316 121.223 0.209 0.000 2.307 844 L HA 0.415 4.793 4.340 0.063 0.000 0.284 844 L C -0.575 176.454 176.870 0.265 0.000 1.023 844 L CA -0.379 54.528 54.840 0.112 0.000 0.810 844 L CB 1.524 43.496 42.059 -0.146 0.000 1.231 844 L HN 0.435 nan 8.230 nan 0.000 0.423 845 Q N 3.554 123.447 119.800 0.155 0.000 2.301 845 Q HA 0.425 4.803 4.340 0.063 0.000 0.267 845 Q C 0.498 176.577 176.000 0.133 0.000 1.035 845 Q CA -0.886 55.015 55.803 0.163 0.000 0.856 845 Q CB 1.822 30.593 28.738 0.055 0.000 1.337 845 Q HN 0.655 nan 8.270 nan 0.000 0.450 846 L N 0.450 121.715 121.223 0.070 0.000 1.997 846 L HA -0.273 4.105 4.340 0.063 0.000 0.216 846 L C 2.559 179.403 176.870 -0.044 0.000 1.074 846 L CA 1.722 56.565 54.840 0.004 0.000 0.763 846 L CB -0.485 41.535 42.059 -0.065 0.000 0.890 846 L HN 0.747 nan 8.230 nan 0.000 0.434 847 R N -0.025 120.454 120.500 -0.035 0.000 2.154 847 R HA -0.214 4.163 4.340 0.063 0.000 0.248 847 R C 2.028 178.286 176.300 -0.071 0.000 1.155 847 R CA 1.656 57.731 56.100 -0.042 0.000 0.979 847 R CB -0.328 29.957 30.300 -0.025 0.000 0.869 847 R HN 0.553 nan 8.270 nan 0.000 0.452 848 E N 0.441 120.580 120.200 -0.102 0.000 2.347 848 E HA -0.123 4.265 4.350 0.063 0.000 0.196 848 E C 1.437 177.882 176.600 -0.259 0.000 1.008 848 E CA 0.799 57.100 56.400 -0.164 0.000 0.852 848 E CB -0.008 29.574 29.700 -0.197 0.000 0.783 848 E HN 0.545 nan 8.360 nan 0.000 0.505 849 I N -2.242 118.144 120.570 -0.308 0.000 3.884 849 I HA 0.356 4.563 4.170 0.063 0.000 0.330 849 I C 0.478 176.504 176.117 -0.151 0.000 1.451 849 I CA -0.748 60.294 61.300 -0.431 0.000 1.165 849 I CB 0.184 37.601 38.000 -0.971 0.000 1.097 849 I HN -0.254 nan 8.210 nan 0.000 0.404 850 A N 1.398 124.183 122.820 -0.059 0.000 2.511 850 A HA 0.448 4.806 4.320 0.063 0.000 0.242 850 A C 1.588 179.202 177.584 0.050 0.000 1.069 850 A CA 0.759 52.791 52.037 -0.008 0.000 0.763 850 A CB -0.371 18.623 19.000 -0.011 0.000 1.001 850 A HN 1.170 nan 8.150 nan 0.000 0.498 851 G N 1.312 110.097 108.800 -0.026 0.000 2.234 851 G HA2 -0.272 3.725 3.960 0.063 0.000 0.260 851 G HA3 -0.272 3.725 3.960 0.063 0.000 0.260 851 G C 0.367 175.082 174.900 -0.308 0.000 0.987 851 G CA 1.101 46.116 45.100 -0.143 0.000 0.625 851 G HN 1.143 nan 8.290 nan 0.000 0.532 852 H N -0.432 118.615 119.070 -0.038 0.000 2.662 852 H HA 0.488 5.081 4.556 0.063 0.000 0.268 852 H C 2.192 177.561 175.328 0.068 0.000 1.152 852 H CA -0.224 55.847 56.048 0.039 0.000 1.072 852 H CB 0.131 29.941 29.762 0.081 0.000 1.660 852 H HN 0.389 nan 8.280 nan 0.000 0.584 853 I N -0.004 120.610 120.570 0.073 0.000 2.315 853 I HA -0.221 3.987 4.170 0.063 0.000 0.248 853 I C 1.753 177.948 176.117 0.131 0.000 1.117 853 I CA 1.061 62.408 61.300 0.077 0.000 1.404 853 I CB -0.108 37.911 38.000 0.033 0.000 1.071 853 I HN 0.366 nan 8.210 nan 0.000 0.419 854 M N 0.278 119.932 119.600 0.091 0.000 2.099 854 M HA -0.201 4.317 4.480 0.063 0.000 0.262 854 M C 2.224 178.597 176.300 0.122 0.000 1.067 854 M CA 1.608 56.956 55.300 0.080 0.000 1.124 854 M CB -1.095 31.523 32.600 0.030 0.000 1.353 854 M HN 0.263 nan 8.290 nan 0.000 0.410 855 E N -0.277 120.015 120.200 0.153 0.000 2.058 855 E HA -0.223 4.164 4.350 0.063 0.000 0.194 855 E C 1.880 178.581 176.600 0.168 0.000 0.997 855 E CA 1.453 57.947 56.400 0.156 0.000 0.801 855 E CB -0.076 29.746 29.700 0.204 0.000 0.746 855 E HN 0.330 nan 8.360 nan 0.000 0.450 856 F N 0.648 120.624 119.950 0.044 0.000 2.234 856 F HA -0.077 4.488 4.527 0.062 0.000 0.299 856 F C 2.658 178.489 175.800 0.052 0.000 1.087 856 F CA 1.045 59.059 58.000 0.025 0.000 1.340 856 F CB -0.133 38.865 39.000 -0.002 0.000 1.031 856 F HN -0.002 nan 8.300 nan 0.000 0.500 857 S N -0.766 115.083 115.700 0.248 0.000 2.428 857 S HA -0.155 4.353 4.470 0.063 0.000 0.230 857 S C 1.601 176.307 174.600 0.178 0.000 1.014 857 S CA 0.873 59.191 58.200 0.196 0.000 0.957 857 S CB -0.290 63.010 63.200 0.167 0.000 0.784 857 S HN 0.484 nan 8.310 nan 0.000 0.499 858 Q N 0.419 120.304 119.800 0.142 0.000 2.280 858 Q HA 0.209 4.587 4.340 0.063 0.000 0.201 858 Q C -0.458 175.637 176.000 0.159 0.000 0.890 858 Q CA -0.008 55.892 55.803 0.161 0.000 0.947 858 Q CB 0.197 28.995 28.738 0.100 0.000 1.081 858 Q HN 0.344 nan 8.270 nan 0.000 0.502 859 D N 0.178 120.575 120.400 -0.005 0.000 2.192 859 D HA 0.013 4.690 4.640 0.063 0.000 0.246 859 D C 0.756 176.643 176.300 -0.688 0.000 1.042 859 D CA -0.271 53.577 54.000 -0.255 0.000 0.847 859 D CB 1.288 41.951 40.800 -0.228 0.000 1.186 859 D HN -0.075 nan 8.370 nan 0.000 0.461 860 Q N 2.123 121.102 119.800 -1.369 0.000 2.029 860 Q HA -0.284 4.093 4.340 0.063 0.000 0.209 860 Q C 0.996 176.491 176.000 -0.842 0.000 0.999 860 Q CA 1.731 56.426 55.803 -1.847 0.000 0.857 860 Q CB 0.010 27.930 28.738 -1.363 0.000 0.926 860 Q HN 0.673 nan 8.270 nan 0.000 0.415 861 H N -1.675 117.207 119.070 -0.313 0.000 2.403 861 H HA 0.028 4.622 4.556 0.063 0.000 0.298 861 H C 2.013 177.443 175.328 0.171 0.000 1.059 861 H CA 1.144 57.168 56.048 -0.041 0.000 1.363 861 H CB -0.416 29.325 29.762 -0.035 0.000 1.410 861 H HN 0.500 nan 8.280 nan 0.000 0.528 862 G N 0.113 108.998 108.800 0.142 0.000 2.422 862 G HA2 -0.271 3.727 3.960 0.063 0.000 0.218 862 G HA3 -0.271 3.727 3.960 0.063 0.000 0.218 862 G C 2.040 177.106 174.900 0.278 0.000 1.146 862 G CA 1.089 46.281 45.100 0.154 0.000 0.769 862 G HN 0.392 nan 8.290 nan 0.000 0.547 863 S N -0.055 115.714 115.700 0.115 0.000 2.382 863 S HA -0.107 4.400 4.470 0.063 0.000 0.228 863 S C 2.454 177.131 174.600 0.129 0.000 1.027 863 S CA 1.645 59.931 58.200 0.143 0.000 0.991 863 S CB -0.180 63.105 63.200 0.143 0.000 0.823 863 S HN 0.318 nan 8.310 nan 0.000 0.469 864 R N 0.362 120.925 120.500 0.105 0.000 2.090 864 R HA 0.074 4.452 4.340 0.063 0.000 0.228 864 R C 1.867 178.265 176.300 0.164 0.000 1.110 864 R CA 1.511 57.665 56.100 0.090 0.000 0.973 864 R CB -1.287 29.062 30.300 0.082 0.000 0.869 864 R HN 0.522 nan 8.270 nan 0.000 0.440 865 F N 0.497 120.534 119.950 0.145 0.000 2.091 865 F HA -0.161 4.403 4.527 0.062 0.000 0.299 865 F C 1.725 177.551 175.800 0.042 0.000 1.103 865 F CA 1.754 59.831 58.000 0.130 0.000 1.228 865 F CB -0.256 38.800 39.000 0.094 0.000 0.984 865 F HN 0.013 nan 8.300 nan 0.000 0.477 866 I N 0.001 120.567 120.570 -0.007 0.000 2.202 866 I HA -0.299 3.909 4.170 0.063 0.000 0.242 866 I C 2.448 178.478 176.117 -0.146 0.000 1.091 866 I CA 1.343 62.556 61.300 -0.145 0.000 1.368 866 I CB -0.819 37.207 38.000 0.043 0.000 1.058 866 I HN 0.211 nan 8.210 nan 0.000 0.410 867 Q N 0.745 120.522 119.800 -0.039 0.000 2.062 867 Q HA -0.246 4.132 4.340 0.063 0.000 0.209 867 Q C 2.363 178.337 176.000 -0.043 0.000 0.996 867 Q CA 1.748 57.540 55.803 -0.019 0.000 0.859 867 Q CB -0.310 28.443 28.738 0.024 0.000 0.920 867 Q HN 0.519 nan 8.270 nan 0.000 0.415 868 L N 0.266 121.446 121.223 -0.071 0.000 2.141 868 L HA -0.151 4.227 4.340 0.063 0.000 0.209 868 L C 2.287 179.060 176.870 -0.161 0.000 1.094 868 L CA 0.748 55.540 54.840 -0.080 0.000 0.763 868 L CB -0.251 41.776 42.059 -0.052 0.000 0.908 868 L HN 0.096 nan 8.230 nan 0.000 0.437 869 K N 0.208 120.438 120.400 -0.283 0.000 2.228 869 K HA 0.020 4.377 4.320 0.063 0.000 0.202 869 K C 2.009 178.468 176.600 -0.236 0.000 1.051 869 K CA 0.850 56.943 56.287 -0.324 0.000 0.960 869 K CB -0.068 32.103 32.500 -0.548 0.000 0.743 869 K HN 0.331 nan 8.250 nan 0.000 0.458 870 L N 0.887 121.988 121.223 -0.204 0.000 2.362 870 L HA -0.124 4.254 4.340 0.063 0.000 0.219 870 L C 2.112 178.884 176.870 -0.164 0.000 1.134 870 L CA 0.832 55.560 54.840 -0.186 0.000 0.807 870 L CB -0.258 41.657 42.059 -0.239 0.000 0.927 870 L HN 0.214 nan 8.230 nan 0.000 0.447 871 E N 0.571 120.649 120.200 -0.202 0.000 2.017 871 E HA -0.175 4.212 4.350 0.063 0.000 0.193 871 E C 1.363 177.666 176.600 -0.496 0.000 0.997 871 E CA 1.141 57.216 56.400 -0.542 0.000 0.804 871 E CB 0.048 29.526 29.700 -0.370 0.000 0.757 871 E HN 0.437 nan 8.360 nan 0.000 0.448 872 R N 0.163 120.486 120.500 -0.295 0.000 2.609 872 R HA 0.346 4.723 4.340 0.063 0.000 0.326 872 R C -0.419 175.783 176.300 -0.163 0.000 1.090 872 R CA -0.404 55.563 56.100 -0.222 0.000 1.072 872 R CB 1.115 31.314 30.300 -0.169 0.000 1.330 872 R HN -0.018 nan 8.270 nan 0.000 0.572 873 A N 1.329 124.050 122.820 -0.165 0.000 2.340 873 A HA 0.289 4.646 4.320 0.063 0.000 0.268 873 A C 0.737 178.267 177.584 -0.090 0.000 1.100 873 A CA -0.392 51.573 52.037 -0.121 0.000 0.803 873 A CB 0.474 19.399 19.000 -0.125 0.000 1.043 873 A HN 0.317 nan 8.150 nan 0.000 0.488 874 T N 0.226 114.742 114.554 -0.064 0.000 2.856 874 T HA 0.282 4.670 4.350 0.063 0.000 0.306 874 T C -1.895 172.787 174.700 -0.030 0.000 1.062 874 T CA -0.853 61.221 62.100 -0.045 0.000 1.083 874 T CB 0.414 69.262 68.868 -0.033 0.000 0.984 874 T HN 0.340 nan 8.240 nan 0.000 0.542 875 P HA -0.057 nan 4.420 nan 0.000 0.216 875 P C 1.703 179.007 177.300 0.007 0.000 1.150 875 P CA 1.528 64.624 63.100 -0.007 0.000 0.837 875 P CB -0.285 31.407 31.700 -0.013 0.000 0.786 876 A N 0.084 122.904 122.820 0.001 0.000 1.883 876 A HA -0.256 4.102 4.320 0.063 0.000 0.217 876 A C 2.127 179.723 177.584 0.019 0.000 1.186 876 A CA 1.768 53.809 52.037 0.008 0.000 0.624 876 A CB -1.222 17.778 19.000 -0.000 0.000 0.822 876 A HN 0.198 nan 8.150 nan 0.000 0.444 877 E N -0.876 119.328 120.200 0.006 0.000 2.077 877 E HA -0.221 4.167 4.350 0.063 0.000 0.193 877 E C 2.301 178.926 176.600 0.043 0.000 0.989 877 E CA 1.195 57.599 56.400 0.006 0.000 0.800 877 E CB -0.200 29.484 29.700 -0.027 0.000 0.746 877 E HN 0.626 nan 8.360 nan 0.000 0.452 878 R N 1.002 121.535 120.500 0.055 0.000 2.073 878 R HA -0.225 4.152 4.340 0.063 0.000 0.234 878 R C 2.436 178.894 176.300 0.264 0.000 1.134 878 R CA 1.757 57.945 56.100 0.147 0.000 0.952 878 R CB -0.056 30.311 30.300 0.112 0.000 0.850 878 R HN -0.002 nan 8.270 nan 0.000 0.433 879 Q N 0.799 120.690 119.800 0.151 0.000 2.096 879 Q HA -0.119 4.259 4.340 0.063 0.000 0.204 879 Q C 2.029 178.127 176.000 0.164 0.000 0.982 879 Q CA 1.751 57.639 55.803 0.141 0.000 0.850 879 Q CB -0.316 28.458 28.738 0.059 0.000 0.901 879 Q HN 0.483 nan 8.270 nan 0.000 0.422 880 L N -0.922 120.368 121.223 0.112 0.000 2.079 880 L HA -0.173 4.204 4.340 0.063 0.000 0.210 880 L C 2.231 179.161 176.870 0.100 0.000 1.081 880 L CA 0.935 55.822 54.840 0.079 0.000 0.752 880 L CB -0.492 41.592 42.059 0.042 0.000 0.896 880 L HN 0.118 nan 8.230 nan 0.000 0.433 881 V N -0.889 119.127 119.914 0.171 0.000 2.379 881 V HA -0.264 3.893 4.120 0.063 0.000 0.245 881 V C 2.182 178.404 176.094 0.213 0.000 1.044 881 V CA 1.543 63.971 62.300 0.213 0.000 1.036 881 V CB -0.513 31.497 31.823 0.312 0.000 0.664 881 V HN 0.290 nan 8.190 nan 0.000 0.453 882 F N 1.647 121.644 119.950 0.078 0.000 2.126 882 F HA -0.232 4.332 4.527 0.062 0.000 0.299 882 F C 2.202 177.899 175.800 -0.171 0.000 1.096 882 F CA 2.236 60.081 58.000 -0.260 0.000 1.255 882 F CB -0.382 38.401 39.000 -0.362 0.000 0.997 882 F HN 0.231 nan 8.300 nan 0.000 0.479 883 N N -0.104 118.597 118.700 0.000 0.000 2.094 883 N HA -0.228 4.550 4.740 0.063 0.000 0.191 883 N C 1.421 176.847 175.510 -0.139 0.000 1.023 883 N CA 1.615 54.629 53.050 -0.059 0.000 0.857 883 N CB -0.246 38.248 38.487 0.012 0.000 1.013 883 N HN 0.453 nan 8.380 nan 0.000 0.426 884 E N 0.083 120.219 120.200 -0.106 0.000 2.435 884 E HA -0.027 4.361 4.350 0.063 0.000 0.195 884 E C 1.448 177.970 176.600 -0.131 0.000 1.029 884 E CA 0.354 56.697 56.400 -0.095 0.000 0.865 884 E CB 0.277 29.952 29.700 -0.042 0.000 0.833 884 E HN 0.529 nan 8.360 nan 0.000 0.510 885 I N -1.321 119.110 120.570 -0.231 0.000 4.227 885 I HA 0.062 4.270 4.170 0.063 0.000 0.334 885 I C 1.610 177.509 176.117 -0.363 0.000 1.341 885 I CA 0.174 61.336 61.300 -0.229 0.000 1.123 885 I CB -0.246 37.667 38.000 -0.146 0.000 1.097 885 I HN 0.024 nan 8.210 nan 0.000 0.399 886 L N 2.251 123.132 121.223 -0.570 0.000 1.989 886 L HA -0.222 4.156 4.340 0.063 0.000 0.211 886 L C 2.641 179.346 176.870 -0.275 0.000 1.071 886 L CA 2.557 57.039 54.840 -0.596 0.000 0.749 886 L CB -0.954 40.703 42.059 -0.671 0.000 0.890 886 L HN 0.369 nan 8.230 nan 0.000 0.431 887 Q N 0.120 119.805 119.800 -0.191 0.000 2.061 887 Q HA -0.111 4.267 4.340 0.063 0.000 0.204 887 Q C 1.554 177.518 176.000 -0.061 0.000 0.984 887 Q CA 2.166 57.909 55.803 -0.099 0.000 0.846 887 Q CB -0.460 28.232 28.738 -0.076 0.000 0.902 887 Q HN 0.607 nan 8.270 nan 0.000 0.421 888 A N -0.764 122.015 122.820 -0.069 0.000 2.532 888 A HA 0.586 4.944 4.320 0.063 0.000 0.273 888 A C 1.586 179.156 177.584 -0.023 0.000 1.342 888 A CA 0.590 52.608 52.037 -0.032 0.000 0.929 888 A CB -0.552 18.428 19.000 -0.035 0.000 1.051 888 A HN 0.443 nan 8.150 nan 0.000 0.521 889 A N -0.199 122.597 122.820 -0.040 0.000 1.892 889 A HA -0.202 4.156 4.320 0.063 0.000 0.218 889 A C 1.962 179.597 177.584 0.086 0.000 1.188 889 A CA 1.865 53.890 52.037 -0.019 0.000 0.631 889 A CB -0.831 18.130 19.000 -0.066 0.000 0.822 889 A HN 0.758 nan 8.150 nan 0.000 0.447 890 Y N 0.507 120.777 120.300 -0.050 0.000 2.151 890 Y HA -0.279 4.308 4.550 0.062 0.000 0.284 890 Y C 2.519 178.378 175.900 -0.067 0.000 1.166 890 Y CA 2.080 60.142 58.100 -0.064 0.000 1.163 890 Y CB -0.919 37.477 38.460 -0.107 0.000 0.974 890 Y HN 0.566 nan 8.280 nan 0.000 0.511 891 Q N -0.193 119.553 119.800 -0.089 0.000 2.096 891 Q HA -0.200 4.178 4.340 0.063 0.000 0.204 891 Q C 2.207 178.140 176.000 -0.113 0.000 0.982 891 Q CA 2.202 57.899 55.803 -0.177 0.000 0.850 891 Q CB -0.310 28.371 28.738 -0.095 0.000 0.901 891 Q HN 0.609 nan 8.270 nan 0.000 0.422 892 L N -0.191 121.008 121.223 -0.039 0.000 2.291 892 L HA -0.125 4.253 4.340 0.063 0.000 0.214 892 L C 2.430 179.296 176.870 -0.006 0.000 1.120 892 L CA 0.520 55.354 54.840 -0.010 0.000 0.799 892 L CB -0.196 41.880 42.059 0.028 0.000 0.925 892 L HN 0.367 nan 8.230 nan 0.000 0.446 893 M N -0.516 119.094 119.600 0.017 0.000 2.229 893 M HA -0.106 4.412 4.480 0.063 0.000 0.264 893 M C 1.591 177.902 176.300 0.018 0.000 1.063 893 M CA 1.279 56.612 55.300 0.056 0.000 1.114 893 M CB -0.011 32.682 32.600 0.155 0.000 1.387 893 M HN 0.259 nan 8.290 nan 0.000 0.420 894 V N -3.313 116.569 119.914 -0.053 0.000 3.177 894 V HA 0.227 4.385 4.120 0.063 0.000 0.342 894 V C -0.028 176.047 176.094 -0.032 0.000 1.379 894 V CA -0.528 61.764 62.300 -0.013 0.000 1.191 894 V CB -0.586 31.169 31.823 -0.113 0.000 1.167 894 V HN 0.144 nan 8.190 nan 0.000 0.471 895 D N 0.040 120.356 120.400 -0.140 0.000 2.175 895 D HA 0.198 4.876 4.640 0.063 0.000 0.248 895 D C 1.104 177.008 176.300 -0.660 0.000 1.047 895 D CA -0.041 53.801 54.000 -0.264 0.000 0.883 895 D CB 2.873 43.593 40.800 -0.135 0.000 1.180 895 D HN 0.020 nan 8.370 nan 0.000 0.438 896 V N 4.246 123.562 119.914 -0.997 0.000 2.453 896 V HA -0.226 3.931 4.120 0.063 0.000 0.252 896 V C 1.160 176.651 176.094 -1.006 0.000 1.068 896 V CA 1.801 63.123 62.300 -1.630 0.000 1.070 896 V CB -0.474 30.594 31.823 -1.259 0.000 0.664 896 V HN 0.605 nan 8.190 nan 0.000 0.461 897 F N -0.395 119.448 119.950 -0.178 0.000 2.637 897 F HA 0.352 4.916 4.527 0.062 0.000 0.284 897 F C 2.333 178.231 175.800 0.163 0.000 1.105 897 F CA 0.603 58.661 58.000 0.096 0.000 1.356 897 F CB -0.579 38.434 39.000 0.022 0.000 1.096 897 F HN 0.177 nan 8.300 nan 0.000 0.616 898 G N 1.280 110.184 108.800 0.174 0.000 2.422 898 G HA2 -0.344 3.653 3.960 0.063 0.000 0.218 898 G HA3 -0.344 3.653 3.960 0.063 0.000 0.218 898 G C 1.270 176.232 174.900 0.104 0.000 1.146 898 G CA 1.271 46.454 45.100 0.139 0.000 0.769 898 G HN 0.503 nan 8.290 nan 0.000 0.547 899 N N -0.238 118.445 118.700 -0.028 0.000 2.184 899 N HA -0.255 4.522 4.740 0.063 0.000 0.190 899 N C 1.745 177.225 175.510 -0.050 0.000 1.011 899 N CA 1.799 54.800 53.050 -0.080 0.000 0.867 899 N CB -0.679 37.685 38.487 -0.205 0.000 0.993 899 N HN 0.489 nan 8.380 nan 0.000 0.433 900 Y N -0.304 120.044 120.300 0.080 0.000 2.373 900 Y HA 0.082 4.668 4.550 0.061 0.000 0.293 900 Y C 2.356 178.302 175.900 0.078 0.000 1.129 900 Y CA 0.483 58.632 58.100 0.082 0.000 1.226 900 Y CB -0.097 38.415 38.460 0.087 0.000 1.000 900 Y HN -0.006 nan 8.280 nan 0.000 0.549 901 V N -0.135 119.933 119.914 0.256 0.000 2.358 901 V HA -0.261 3.897 4.120 0.063 0.000 0.246 901 V C 2.187 178.420 176.094 0.233 0.000 1.047 901 V CA 1.244 63.661 62.300 0.195 0.000 1.035 901 V CB -0.463 31.486 31.823 0.211 0.000 0.658 901 V HN 0.338 nan 8.190 nan 0.000 0.452 902 I N 0.050 120.762 120.570 0.237 0.000 2.179 902 I HA -0.261 3.946 4.170 0.063 0.000 0.242 902 I C 2.610 178.886 176.117 0.266 0.000 1.088 902 I CA 1.639 63.096 61.300 0.261 0.000 1.357 902 I CB -1.369 36.756 38.000 0.208 0.000 1.051 902 I HN 0.441 nan 8.210 nan 0.000 0.409 903 Q N 0.327 120.261 119.800 0.223 0.000 2.135 903 Q HA -0.215 4.163 4.340 0.063 0.000 0.204 903 Q C 2.167 178.195 176.000 0.046 0.000 0.981 903 Q CA 1.220 57.144 55.803 0.202 0.000 0.856 903 Q CB -0.132 28.672 28.738 0.110 0.000 0.902 903 Q HN 0.341 nan 8.270 nan 0.000 0.425 904 K N 0.070 120.452 120.400 -0.029 0.000 2.209 904 K HA -0.106 4.252 4.320 0.063 0.000 0.204 904 K C 1.693 178.111 176.600 -0.303 0.000 1.048 904 K CA 1.017 57.165 56.287 -0.232 0.000 0.940 904 K CB -0.145 32.254 32.500 -0.168 0.000 0.729 904 K HN 0.184 nan 8.250 nan 0.000 0.451 905 F N -0.469 119.412 119.950 -0.115 0.000 2.367 905 F HA -0.025 4.540 4.527 0.063 0.000 0.298 905 F C 1.938 177.566 175.800 -0.286 0.000 1.094 905 F CA 0.713 58.612 58.000 -0.167 0.000 1.409 905 F CB -0.339 38.577 39.000 -0.141 0.000 1.064 905 F HN -0.067 nan 8.300 nan 0.000 0.528 906 F N 0.207 120.152 119.950 -0.010 0.000 2.206 906 F HA -0.112 4.453 4.527 0.063 0.000 0.298 906 F C 2.278 177.774 175.800 -0.506 0.000 1.090 906 F CA 1.137 59.072 58.000 -0.108 0.000 1.323 906 F CB -0.366 38.621 39.000 -0.021 0.000 1.028 906 F HN -0.069 nan 8.300 nan 0.000 0.492 907 E N -0.666 119.107 120.200 -0.711 0.000 2.072 907 E HA -0.117 4.270 4.350 0.063 0.000 0.190 907 E C 1.238 177.314 176.600 -0.873 0.000 0.982 907 E CA 1.184 56.720 56.400 -1.440 0.000 0.803 907 E CB -0.102 28.644 29.700 -1.591 0.000 0.755 907 E HN 0.430 nan 8.360 nan 0.000 0.453 908 F N -0.333 119.456 119.950 -0.269 0.000 2.729 908 F HA 0.292 4.856 4.527 0.062 0.000 0.315 908 F C 1.146 176.878 175.800 -0.113 0.000 1.102 908 F CA -0.850 57.044 58.000 -0.177 0.000 1.204 908 F CB 0.961 39.847 39.000 -0.190 0.000 1.052 908 F HN -0.093 nan 8.300 nan 0.000 0.551 909 G N 0.820 109.653 108.800 0.056 0.000 2.572 909 G HA2 0.320 4.318 3.960 0.063 0.000 0.261 909 G HA3 0.320 4.318 3.960 0.063 0.000 0.261 909 G C 0.040 174.963 174.900 0.038 0.000 1.197 909 G CA -0.357 44.807 45.100 0.107 0.000 0.870 909 G HN 0.190 nan 8.290 nan 0.000 0.548 910 S N 0.225 115.915 115.700 -0.016 0.000 2.603 910 S HA 0.108 4.616 4.470 0.063 0.000 0.268 910 S C 1.481 176.050 174.600 -0.052 0.000 1.317 910 S CA -0.496 57.680 58.200 -0.039 0.000 1.012 910 S CB 1.283 64.434 63.200 -0.083 0.000 0.926 910 S HN 0.679 nan 8.310 nan 0.000 0.539 911 L N 1.121 122.332 121.223 -0.020 0.000 2.043 911 L HA -0.100 4.278 4.340 0.063 0.000 0.212 911 L C 2.501 179.345 176.870 -0.045 0.000 1.075 911 L CA 2.391 57.229 54.840 -0.004 0.000 0.752 911 L CB -1.266 40.801 42.059 0.012 0.000 0.891 911 L HN 1.034 nan 8.230 nan 0.000 0.432 912 E N -0.983 119.165 120.200 -0.086 0.000 2.058 912 E HA -0.302 4.086 4.350 0.063 0.000 0.194 912 E C 2.120 178.594 176.600 -0.209 0.000 0.997 912 E CA 1.706 58.034 56.400 -0.119 0.000 0.801 912 E CB -0.168 29.453 29.700 -0.131 0.000 0.746 912 E HN 0.712 nan 8.360 nan 0.000 0.450 913 Q N 0.204 119.777 119.800 -0.378 0.000 2.084 913 Q HA -0.176 4.201 4.340 0.063 0.000 0.202 913 Q C 2.198 178.011 176.000 -0.311 0.000 0.978 913 Q CA 1.772 57.164 55.803 -0.685 0.000 0.844 913 Q CB -0.026 28.142 28.738 -0.949 0.000 0.898 913 Q HN 0.196 nan 8.270 nan 0.000 0.426 914 K N 0.033 120.322 120.400 -0.184 0.000 2.097 914 K HA -0.150 4.207 4.320 0.063 0.000 0.206 914 K C 1.901 178.533 176.600 0.054 0.000 1.049 914 K CA 0.852 57.086 56.287 -0.089 0.000 0.933 914 K CB -0.055 32.510 32.500 0.108 0.000 0.717 914 K HN 0.062 nan 8.250 nan 0.000 0.442 915 L N 0.918 122.159 121.223 0.030 0.000 2.056 915 L HA -0.099 4.278 4.340 0.063 0.000 0.207 915 L C 2.411 179.316 176.870 0.058 0.000 1.078 915 L CA 1.668 56.542 54.840 0.056 0.000 0.749 915 L CB -1.275 40.798 42.059 0.024 0.000 0.901 915 L HN 0.148 nan 8.230 nan 0.000 0.433 916 A N -0.838 122.006 122.820 0.040 0.000 1.902 916 A HA -0.168 4.190 4.320 0.063 0.000 0.217 916 A C 2.349 179.994 177.584 0.101 0.000 1.181 916 A CA 1.505 53.599 52.037 0.095 0.000 0.623 916 A CB -0.659 18.466 19.000 0.208 0.000 0.818 916 A HN 0.390 nan 8.150 nan 0.000 0.443 917 L N -0.892 120.384 121.223 0.088 0.000 2.056 917 L HA -0.166 4.212 4.340 0.063 0.000 0.207 917 L C 3.069 180.056 176.870 0.195 0.000 1.078 917 L CA 0.977 55.861 54.840 0.074 0.000 0.749 917 L CB -0.524 41.441 42.059 -0.156 0.000 0.901 917 L HN 0.434 nan 8.230 nan 0.000 0.433 918 A N -0.219 122.749 122.820 0.247 0.000 2.019 918 A HA -0.247 4.110 4.320 0.063 0.000 0.219 918 A C 2.163 179.812 177.584 0.109 0.000 1.164 918 A CA 1.846 54.017 52.037 0.223 0.000 0.644 918 A CB -0.382 18.736 19.000 0.197 0.000 0.805 918 A HN 0.384 nan 8.150 nan 0.000 0.449 919 E N 0.104 120.352 120.200 0.080 0.000 2.106 919 E HA -0.129 4.258 4.350 0.063 0.000 0.192 919 E C 2.134 178.747 176.600 0.021 0.000 0.984 919 E CA 1.029 57.452 56.400 0.038 0.000 0.806 919 E CB -0.128 29.590 29.700 0.031 0.000 0.750 919 E HN 0.420 nan 8.360 nan 0.000 0.458 920 R N 0.047 120.567 120.500 0.035 0.000 2.115 920 R HA -0.003 4.375 4.340 0.063 0.000 0.230 920 R C 2.445 178.731 176.300 -0.023 0.000 1.111 920 R CA 1.000 57.105 56.100 0.008 0.000 0.976 920 R CB -0.587 29.727 30.300 0.023 0.000 0.870 920 R HN 0.357 nan 8.270 nan 0.000 0.445 921 I N 0.558 121.145 120.570 0.029 0.000 2.439 921 I HA -0.126 4.082 4.170 0.063 0.000 0.251 921 I C 1.323 177.429 176.117 -0.019 0.000 1.139 921 I CA 0.214 61.522 61.300 0.014 0.000 1.438 921 I CB -0.113 37.937 38.000 0.083 0.000 1.085 921 I HN 0.021 nan 8.210 nan 0.000 0.427 922 R N 1.354 121.842 120.500 -0.021 0.000 2.494 922 R HA -0.048 4.330 4.340 0.063 0.000 0.291 922 R C 1.052 177.274 176.300 -0.130 0.000 0.953 922 R CA 1.213 57.280 56.100 -0.055 0.000 1.098 922 R CB 0.010 30.285 30.300 -0.041 0.000 0.911 922 R HN 0.499 nan 8.270 nan 0.000 0.407 923 G N 3.167 111.871 108.800 -0.159 0.000 2.217 923 G HA2 -0.252 3.745 3.960 0.063 0.000 0.246 923 G HA3 -0.252 3.745 3.960 0.063 0.000 0.246 923 G C 0.429 175.074 174.900 -0.426 0.000 0.990 923 G CA 0.251 45.180 45.100 -0.286 0.000 0.627 923 G HN 0.774 nan 8.290 nan 0.000 0.522 924 H N -0.441 118.537 119.070 -0.153 0.000 2.923 924 H HA 0.349 4.942 4.556 0.063 0.000 0.268 924 H C 2.299 177.588 175.328 -0.066 0.000 1.148 924 H CA 0.553 56.516 56.048 -0.141 0.000 1.146 924 H CB 0.448 30.005 29.762 -0.343 0.000 1.607 924 H HN 0.257 nan 8.280 nan 0.000 0.566 925 V N 1.152 121.080 119.914 0.024 0.000 2.278 925 V HA -0.307 3.851 4.120 0.063 0.000 0.251 925 V C 2.568 178.672 176.094 0.016 0.000 1.062 925 V CA 1.931 64.241 62.300 0.017 0.000 1.038 925 V CB -0.584 31.234 31.823 -0.009 0.000 0.646 925 V HN 0.238 nan 8.190 nan 0.000 0.447 926 L N 0.113 121.327 121.223 -0.016 0.000 1.994 926 L HA -0.146 4.232 4.340 0.063 0.000 0.208 926 L C 2.664 179.521 176.870 -0.021 0.000 1.071 926 L CA 2.490 57.295 54.840 -0.057 0.000 0.745 926 L CB -0.823 41.119 42.059 -0.195 0.000 0.892 926 L HN 0.326 nan 8.230 nan 0.000 0.431 927 S N -1.019 114.699 115.700 0.029 0.000 2.370 927 S HA -0.174 4.334 4.470 0.063 0.000 0.226 927 S C 2.008 176.655 174.600 0.078 0.000 1.033 927 S CA 1.735 59.980 58.200 0.076 0.000 1.011 927 S CB -0.406 62.909 63.200 0.192 0.000 0.852 927 S HN 0.477 nan 8.310 nan 0.000 0.457 928 L N 0.798 122.084 121.223 0.106 0.000 2.072 928 L HA 0.024 4.402 4.340 0.063 0.000 0.205 928 L C 2.914 179.801 176.870 0.029 0.000 1.079 928 L CA 1.067 55.960 54.840 0.089 0.000 0.752 928 L CB -0.662 41.470 42.059 0.121 0.000 0.906 928 L HN 0.385 nan 8.230 nan 0.000 0.436 929 A N 0.049 122.879 122.820 0.018 0.000 1.972 929 A HA -0.127 4.231 4.320 0.063 0.000 0.219 929 A C 2.060 179.634 177.584 -0.017 0.000 1.169 929 A CA 1.332 53.367 52.037 -0.003 0.000 0.635 929 A CB -0.569 18.432 19.000 0.002 0.000 0.810 929 A HN 0.424 nan 8.150 nan 0.000 0.446 930 L N -0.719 120.495 121.223 -0.016 0.000 2.592 930 L HA 0.105 4.482 4.340 0.063 0.000 0.227 930 L C 0.978 177.822 176.870 -0.044 0.000 1.127 930 L CA -0.135 54.689 54.840 -0.027 0.000 0.884 930 L CB -0.008 42.039 42.059 -0.020 0.000 1.065 930 L HN 0.360 nan 8.230 nan 0.000 0.457 931 Q N 0.691 120.462 119.800 -0.048 0.000 2.256 931 Q HA 0.132 4.510 4.340 0.063 0.000 0.257 931 Q C 0.754 176.661 176.000 -0.155 0.000 0.936 931 Q CA -0.213 55.542 55.803 -0.079 0.000 0.903 931 Q CB 2.200 30.916 28.738 -0.036 0.000 1.263 931 Q HN 0.169 nan 8.270 nan 0.000 0.440 932 M N 3.868 123.299 119.600 -0.280 0.000 2.089 932 M HA -0.277 4.240 4.480 0.063 0.000 0.257 932 M C 0.391 176.354 176.300 -0.561 0.000 1.071 932 M CA 2.180 57.181 55.300 -0.497 0.000 1.096 932 M CB -0.004 32.120 32.600 -0.794 0.000 1.330 932 M HN 0.742 nan 8.290 nan 0.000 0.403 933 Y N -1.448 118.781 120.300 -0.119 0.000 2.389 933 Y HA 0.224 4.812 4.550 0.063 0.000 0.292 933 Y C 2.504 178.330 175.900 -0.123 0.000 1.117 933 Y CA 0.498 58.501 58.100 -0.161 0.000 1.195 933 Y CB -0.997 37.350 38.460 -0.189 0.000 1.076 933 Y HN 0.309 nan 8.280 nan 0.000 0.548 934 G N 0.453 109.279 108.800 0.044 0.000 2.469 934 G HA2 -0.359 3.638 3.960 0.063 0.000 0.219 934 G HA3 -0.359 3.638 3.960 0.063 0.000 0.219 934 G C 1.788 176.692 174.900 0.007 0.000 1.150 934 G CA 1.491 46.615 45.100 0.040 0.000 0.763 934 G HN 0.631 nan 8.290 nan 0.000 0.561 935 C N 0.435 119.717 119.300 -0.030 0.000 2.411 935 C HA 0.092 4.590 4.460 0.063 0.000 0.279 935 C C 2.710 177.673 174.990 -0.045 0.000 1.288 935 C CA 0.862 59.858 59.018 -0.037 0.000 1.764 935 C CB -0.909 26.800 27.740 -0.052 0.000 1.974 935 C HN 0.321 nan 8.230 nan 0.000 0.498 936 R N 1.045 121.509 120.500 -0.060 0.000 2.115 936 R HA 0.041 4.419 4.340 0.063 0.000 0.226 936 R C 2.310 178.588 176.300 -0.036 0.000 1.100 936 R CA 1.243 57.304 56.100 -0.064 0.000 0.980 936 R CB -0.963 29.279 30.300 -0.097 0.000 0.875 936 R HN 0.599 nan 8.270 nan 0.000 0.445 937 V N 1.468 121.374 119.914 -0.013 0.000 2.379 937 V HA -0.165 3.993 4.120 0.063 0.000 0.245 937 V C 2.419 178.468 176.094 -0.074 0.000 1.044 937 V CA 1.154 63.468 62.300 0.023 0.000 1.036 937 V CB -0.333 31.551 31.823 0.102 0.000 0.664 937 V HN 0.098 nan 8.190 nan 0.000 0.453 938 I N 0.129 120.661 120.570 -0.063 0.000 2.226 938 I HA -0.274 3.933 4.170 0.063 0.000 0.245 938 I C 2.591 178.628 176.117 -0.133 0.000 1.100 938 I CA 1.701 62.936 61.300 -0.107 0.000 1.374 938 I CB -1.291 36.679 38.000 -0.049 0.000 1.057 938 I HN 0.446 nan 8.210 nan 0.000 0.413 939 Q N 0.271 120.021 119.800 -0.083 0.000 2.096 939 Q HA -0.205 4.173 4.340 0.063 0.000 0.204 939 Q C 2.254 178.211 176.000 -0.071 0.000 0.982 939 Q CA 1.252 57.015 55.803 -0.067 0.000 0.850 939 Q CB -0.065 28.650 28.738 -0.038 0.000 0.901 939 Q HN 0.322 nan 8.270 nan 0.000 0.422 940 K N 0.412 120.776 120.400 -0.059 0.000 2.057 940 K HA -0.065 4.293 4.320 0.063 0.000 0.206 940 K C 1.999 178.539 176.600 -0.099 0.000 1.050 940 K CA 1.169 57.474 56.287 0.030 0.000 0.935 940 K CB -0.433 32.111 32.500 0.074 0.000 0.715 940 K HN 0.187 nan 8.250 nan 0.000 0.439 941 A N 1.419 123.890 122.820 -0.581 0.000 1.877 941 A HA -0.143 4.214 4.320 0.063 0.000 0.216 941 A C 2.356 179.743 177.584 -0.329 0.000 1.186 941 A CA 1.359 52.790 52.037 -1.009 0.000 0.620 941 A CB -0.737 17.526 19.000 -1.229 0.000 0.822 941 A HN 0.218 nan 8.150 nan 0.000 0.443 942 L N -0.820 120.269 121.223 -0.224 0.000 2.079 942 L HA -0.228 4.149 4.340 0.063 0.000 0.210 942 L C 2.644 179.433 176.870 -0.135 0.000 1.081 942 L CA 1.888 56.647 54.840 -0.136 0.000 0.752 942 L CB -0.471 41.519 42.059 -0.115 0.000 0.896 942 L HN 0.591 nan 8.230 nan 0.000 0.433 943 E N -0.170 119.935 120.200 -0.159 0.000 2.274 943 E HA -0.164 4.224 4.350 0.063 0.000 0.194 943 E C 1.222 177.487 176.600 -0.559 0.000 0.996 943 E CA 0.973 57.157 56.400 -0.361 0.000 0.840 943 E CB 0.206 29.644 29.700 -0.437 0.000 0.772 943 E HN 0.494 nan 8.360 nan 0.000 0.491 944 F N 0.207 120.137 119.950 -0.032 0.000 2.729 944 F HA 0.284 4.848 4.527 0.062 0.000 0.315 944 F C 0.536 176.378 175.800 0.071 0.000 1.102 944 F CA -0.574 57.448 58.000 0.035 0.000 1.204 944 F CB 0.565 39.618 39.000 0.088 0.000 1.052 944 F HN -0.067 nan 8.300 nan 0.000 0.551 945 I N -2.327 118.339 120.570 0.160 0.000 2.750 945 I HA 0.670 4.877 4.170 0.063 0.000 0.308 945 I C -2.605 173.550 176.117 0.065 0.000 1.016 945 I CA -2.608 58.776 61.300 0.141 0.000 1.098 945 I CB 1.183 39.266 38.000 0.138 0.000 1.279 945 I HN -0.288 nan 8.210 nan 0.000 0.454 946 P HA 0.060 nan 4.420 nan 0.000 0.269 946 P C 0.443 177.750 177.300 0.012 0.000 1.205 946 P CA 0.101 63.221 63.100 0.033 0.000 0.780 946 P CB 0.579 32.300 31.700 0.035 0.000 0.858 947 S N 0.487 116.188 115.700 0.001 0.000 2.353 947 S HA -0.182 4.326 4.470 0.063 0.000 0.222 947 S C 1.352 175.947 174.600 -0.007 0.000 1.035 947 S CA 1.643 59.838 58.200 -0.009 0.000 1.025 947 S CB -0.831 62.362 63.200 -0.010 0.000 0.902 947 S HN 0.585 nan 8.310 nan 0.000 0.440 948 D N 0.893 121.292 120.400 -0.002 0.000 2.149 948 D HA -0.117 4.560 4.640 0.063 0.000 0.198 948 D C 2.072 178.370 176.300 -0.003 0.000 0.990 948 D CA 1.061 55.058 54.000 -0.004 0.000 0.839 948 D CB -0.292 40.507 40.800 -0.002 0.000 0.948 948 D HN 0.298 nan 8.370 nan 0.000 0.460 949 Q N 0.621 120.426 119.800 0.007 0.000 2.123 949 Q HA -0.053 4.324 4.340 0.063 0.000 0.199 949 Q C 2.219 178.218 176.000 -0.002 0.000 0.966 949 Q CA 0.895 56.706 55.803 0.013 0.000 0.845 949 Q CB -0.231 28.531 28.738 0.040 0.000 0.907 949 Q HN 0.432 nan 8.270 nan 0.000 0.439 950 Q N 0.081 119.876 119.800 -0.009 0.000 2.061 950 Q HA -0.159 4.218 4.340 0.063 0.000 0.204 950 Q C 1.749 177.735 176.000 -0.023 0.000 0.984 950 Q CA 1.532 57.321 55.803 -0.023 0.000 0.846 950 Q CB -0.338 28.383 28.738 -0.030 0.000 0.902 950 Q HN 0.568 nan 8.270 nan 0.000 0.421 951 N N 0.514 119.201 118.700 -0.021 0.000 2.166 951 N HA -0.167 4.611 4.740 0.063 0.000 0.186 951 N C 1.640 177.122 175.510 -0.047 0.000 1.019 951 N CA 0.729 53.761 53.050 -0.029 0.000 0.856 951 N CB -0.030 38.441 38.487 -0.027 0.000 0.993 951 N HN 0.284 nan 8.380 nan 0.000 0.426 952 E N 0.896 121.074 120.200 -0.037 0.000 2.058 952 E HA -0.191 4.196 4.350 0.063 0.000 0.194 952 E C 2.001 178.571 176.600 -0.050 0.000 0.997 952 E CA 1.056 57.430 56.400 -0.043 0.000 0.801 952 E CB -0.026 29.659 29.700 -0.026 0.000 0.746 952 E HN 0.348 nan 8.360 nan 0.000 0.450 953 M N 0.128 119.705 119.600 -0.037 0.000 2.077 953 M HA -0.169 4.348 4.480 0.063 0.000 0.261 953 M C 2.364 178.641 176.300 -0.038 0.000 1.070 953 M CA 1.131 56.410 55.300 -0.035 0.000 1.125 953 M CB 0.043 32.624 32.600 -0.031 0.000 1.339 953 M HN 0.013 nan 8.290 nan 0.000 0.409 954 V N 0.087 119.983 119.914 -0.031 0.000 2.287 954 V HA -0.332 3.826 4.120 0.063 0.000 0.248 954 V C 2.298 178.310 176.094 -0.137 0.000 1.053 954 V CA 2.172 64.468 62.300 -0.006 0.000 1.027 954 V CB -0.778 31.075 31.823 0.051 0.000 0.646 954 V HN 0.499 nan 8.190 nan 0.000 0.447 955 R N 0.033 120.408 120.500 -0.208 0.000 2.139 955 R HA -0.229 4.148 4.340 0.063 0.000 0.243 955 R C 2.128 178.268 176.300 -0.267 0.000 1.145 955 R CA 1.958 57.858 56.100 -0.334 0.000 0.976 955 R CB -0.253 29.917 30.300 -0.217 0.000 0.866 955 R HN 0.625 nan 8.270 nan 0.000 0.449 956 E N -0.266 119.851 120.200 -0.139 0.000 2.338 956 E HA -0.165 4.222 4.350 0.063 0.000 0.197 956 E C 1.222 177.822 176.600 -0.000 0.000 1.007 956 E CA 0.470 56.828 56.400 -0.070 0.000 0.849 956 E CB 0.097 29.766 29.700 -0.051 0.000 0.774 956 E HN 0.215 nan 8.360 nan 0.000 0.506 957 L N 1.075 122.295 121.223 -0.005 0.000 2.554 957 L HA 0.016 4.393 4.340 0.063 0.000 0.226 957 L C 0.680 177.692 176.870 0.236 0.000 1.137 957 L CA 0.738 55.675 54.840 0.161 0.000 0.863 957 L CB -0.178 42.020 42.059 0.231 0.000 0.985 957 L HN -0.039 nan 8.230 nan 0.000 0.451 958 D N -0.041 120.325 120.400 -0.057 0.000 2.458 958 D HA 0.217 4.894 4.640 0.063 0.000 0.243 958 D C 1.236 177.504 176.300 -0.054 0.000 1.146 958 D CA 1.233 55.206 54.000 -0.046 0.000 0.877 958 D CB 0.836 41.454 40.800 -0.303 0.000 1.176 958 D HN 0.350 nan 8.370 nan 0.000 0.461 959 G N 3.752 112.512 108.800 -0.067 0.000 2.157 959 G HA2 -0.221 3.776 3.960 0.063 0.000 0.239 959 G HA3 -0.221 3.776 3.960 0.063 0.000 0.239 959 G C 0.689 175.231 174.900 -0.596 0.000 0.982 959 G CA 0.264 45.168 45.100 -0.326 0.000 0.650 959 G HN 0.701 nan 8.290 nan 0.000 0.527 960 H N -1.292 117.831 119.070 0.090 0.000 3.480 960 H HA 0.257 4.850 4.556 0.062 0.000 0.257 960 H C 2.117 177.493 175.328 0.080 0.000 1.196 960 H CA 0.458 56.548 56.048 0.070 0.000 1.100 960 H CB 0.105 29.901 29.762 0.056 0.000 1.683 960 H HN 0.220 nan 8.280 nan 0.000 0.702 961 V N 1.530 121.542 119.914 0.164 0.000 2.231 961 V HA -0.316 3.841 4.120 0.063 0.000 0.250 961 V C 2.630 178.792 176.094 0.114 0.000 1.058 961 V CA 1.978 64.341 62.300 0.104 0.000 1.022 961 V CB -0.635 31.183 31.823 -0.009 0.000 0.640 961 V HN 0.275 nan 8.190 nan 0.000 0.445 962 L N -0.617 120.673 121.223 0.111 0.000 2.046 962 L HA -0.219 4.159 4.340 0.063 0.000 0.208 962 L C 2.650 179.545 176.870 0.042 0.000 1.077 962 L CA 1.844 56.729 54.840 0.075 0.000 0.747 962 L CB -0.694 41.392 42.059 0.045 0.000 0.896 962 L HN 0.331 nan 8.230 nan 0.000 0.432 963 K N -0.655 119.788 120.400 0.072 0.000 2.103 963 K HA -0.177 4.180 4.320 0.063 0.000 0.207 963 K C 2.167 178.801 176.600 0.057 0.000 1.048 963 K CA 1.664 57.995 56.287 0.072 0.000 0.930 963 K CB -0.397 32.175 32.500 0.119 0.000 0.716 963 K HN 0.386 nan 8.250 nan 0.000 0.444 964 C N 0.283 119.622 119.300 0.066 0.000 2.476 964 C HA -0.042 4.456 4.460 0.063 0.000 0.278 964 C C 2.667 177.658 174.990 0.001 0.000 1.274 964 C CA 0.174 59.213 59.018 0.035 0.000 1.713 964 C CB -0.528 27.241 27.740 0.049 0.000 2.039 964 C HN 0.236 nan 8.230 nan 0.000 0.484 965 V N 1.349 121.265 119.914 0.003 0.000 2.453 965 V HA -0.246 3.912 4.120 0.063 0.000 0.252 965 V C 2.185 178.222 176.094 -0.096 0.000 1.068 965 V CA 1.867 64.138 62.300 -0.048 0.000 1.070 965 V CB -0.629 31.176 31.823 -0.031 0.000 0.664 965 V HN 0.617 nan 8.190 nan 0.000 0.461 966 K N -0.370 119.988 120.400 -0.071 0.000 2.426 966 K HA 0.053 4.411 4.320 0.063 0.000 0.193 966 K C 0.701 177.449 176.600 0.246 0.000 1.028 966 K CA -0.027 56.255 56.287 -0.008 0.000 1.047 966 K CB 0.113 32.599 32.500 -0.024 0.000 0.821 966 K HN 0.488 nan 8.250 nan 0.000 0.513 967 D N 1.421 121.901 120.400 0.133 0.000 2.210 967 D HA -0.015 4.662 4.640 0.063 0.000 0.249 967 D C 0.859 177.118 176.300 -0.069 0.000 1.062 967 D CA -0.089 53.967 54.000 0.094 0.000 0.891 967 D CB 1.355 42.167 40.800 0.019 0.000 1.186 967 D HN 0.155 nan 8.370 nan 0.000 0.432 968 Q N 2.556 122.311 119.800 -0.076 0.000 2.291 968 Q HA -0.129 4.249 4.340 0.063 0.000 0.205 968 Q C 0.619 176.469 176.000 -0.249 0.000 0.970 968 Q CA 1.053 56.614 55.803 -0.404 0.000 0.876 968 Q CB 0.131 28.818 28.738 -0.084 0.000 0.935 968 Q HN 0.358 nan 8.270 nan 0.000 0.455 969 N N 0.853 119.480 118.700 -0.120 0.000 2.420 969 N HA 0.009 4.787 4.740 0.063 0.000 0.185 969 N C 2.009 177.499 175.510 -0.034 0.000 1.033 969 N CA 1.159 54.178 53.050 -0.051 0.000 0.879 969 N CB -0.572 37.866 38.487 -0.082 0.000 1.071 969 N HN 0.365 nan 8.380 nan 0.000 0.437 970 G N 2.029 110.793 108.800 -0.061 0.000 2.450 970 G HA2 -0.313 3.685 3.960 0.063 0.000 0.220 970 G HA3 -0.313 3.685 3.960 0.063 0.000 0.220 970 G C 1.397 176.250 174.900 -0.079 0.000 1.130 970 G CA 1.394 46.466 45.100 -0.046 0.000 0.760 970 G HN 0.572 nan 8.290 nan 0.000 0.557 971 N N -0.310 118.282 118.700 -0.180 0.000 2.205 971 N HA -0.181 4.597 4.740 0.063 0.000 0.186 971 N C 1.790 177.138 175.510 -0.270 0.000 1.015 971 N CA 1.552 54.455 53.050 -0.246 0.000 0.862 971 N CB -0.627 37.628 38.487 -0.386 0.000 0.986 971 N HN 0.387 nan 8.380 nan 0.000 0.429 972 H N -0.799 118.182 119.070 -0.148 0.000 2.495 972 H HA 0.090 4.683 4.556 0.060 0.000 0.287 972 H C 1.793 177.072 175.328 -0.082 0.000 1.033 972 H CA 0.992 56.971 56.048 -0.115 0.000 1.307 972 H CB 0.208 29.894 29.762 -0.127 0.000 1.401 972 H HN 0.179 nan 8.280 nan 0.000 0.555 973 V N 0.364 120.292 119.914 0.023 0.000 2.407 973 V HA -0.159 3.999 4.120 0.063 0.000 0.245 973 V C 2.659 178.744 176.094 -0.014 0.000 1.041 973 V CA 0.864 63.165 62.300 0.001 0.000 1.040 973 V CB -0.334 31.488 31.823 -0.002 0.000 0.671 973 V HN 0.157 nan 8.190 nan 0.000 0.455 974 V N -0.122 119.777 119.914 -0.025 0.000 2.332 974 V HA -0.331 3.826 4.120 0.063 0.000 0.248 974 V C 2.443 178.511 176.094 -0.044 0.000 1.055 974 V CA 2.062 64.341 62.300 -0.035 0.000 1.038 974 V CB -0.784 31.020 31.823 -0.032 0.000 0.651 974 V HN 0.603 nan 8.190 nan 0.000 0.450 975 Q N -0.297 119.478 119.800 -0.041 0.000 2.084 975 Q HA -0.260 4.118 4.340 0.063 0.000 0.202 975 Q C 2.350 178.331 176.000 -0.031 0.000 0.978 975 Q CA 1.578 57.364 55.803 -0.028 0.000 0.844 975 Q CB -0.230 28.493 28.738 -0.024 0.000 0.898 975 Q HN 0.429 nan 8.270 nan 0.000 0.426 976 K N 0.805 121.187 120.400 -0.031 0.000 2.057 976 K HA -0.106 4.252 4.320 0.063 0.000 0.207 976 K C 1.942 178.492 176.600 -0.082 0.000 1.049 976 K CA 1.324 57.579 56.287 -0.055 0.000 0.931 976 K CB -0.533 31.941 32.500 -0.045 0.000 0.714 976 K HN 0.204 nan 8.250 nan 0.000 0.440 977 C N 0.242 119.504 119.300 -0.062 0.000 2.413 977 C HA -0.062 4.435 4.460 0.063 0.000 0.276 977 C C 2.444 177.381 174.990 -0.088 0.000 1.248 977 C CA 0.740 59.722 59.018 -0.060 0.000 1.742 977 C CB -0.889 26.837 27.740 -0.023 0.000 2.017 977 C HN 0.475 nan 8.230 nan 0.000 0.481 978 I N 1.456 121.972 120.570 -0.090 0.000 2.361 978 I HA -0.189 4.019 4.170 0.063 0.000 0.251 978 I C 2.383 178.374 176.117 -0.208 0.000 1.133 978 I CA 1.783 63.029 61.300 -0.090 0.000 1.413 978 I CB -0.546 37.438 38.000 -0.027 0.000 1.073 978 I HN 0.598 nan 8.210 nan 0.000 0.424 979 E N -0.903 119.111 120.200 -0.311 0.000 2.481 979 E HA 0.060 4.448 4.350 0.063 0.000 0.198 979 E C 1.516 177.873 176.600 -0.405 0.000 1.027 979 E CA 0.148 56.148 56.400 -0.666 0.000 0.900 979 E CB 0.227 29.630 29.700 -0.496 0.000 0.993 979 E HN 0.409 nan 8.360 nan 0.000 0.482 980 C N 0.146 119.300 119.300 -0.244 0.000 3.054 980 C HA 0.267 4.765 4.460 0.063 0.000 0.527 980 C C 0.950 175.864 174.990 -0.128 0.000 1.347 980 C CA -0.361 58.549 59.018 -0.180 0.000 2.453 980 C CB 0.476 28.121 27.740 -0.159 0.000 3.406 980 C HN 0.183 nan 8.230 nan 0.000 0.562 981 V N 2.199 122.051 119.914 -0.102 0.000 3.133 981 V HA 0.111 4.268 4.120 0.063 0.000 0.305 981 V C 0.111 176.172 176.094 -0.054 0.000 1.084 981 V CA 0.074 62.337 62.300 -0.060 0.000 1.089 981 V CB 0.425 32.231 31.823 -0.028 0.000 1.073 981 V HN 0.471 nan 8.190 nan 0.000 0.477 982 Q N 4.339 124.120 119.800 -0.031 0.000 2.313 982 Q HA 0.113 4.491 4.340 0.063 0.000 0.266 982 Q C -1.287 174.705 176.000 -0.013 0.000 0.989 982 Q CA -1.340 54.450 55.803 -0.022 0.000 0.890 982 Q CB 0.697 29.427 28.738 -0.013 0.000 1.200 982 Q HN 0.509 nan 8.270 nan 0.000 0.396 983 P HA -0.297 nan 4.420 nan 0.000 0.217 983 P C 0.720 178.018 177.300 -0.004 0.000 1.158 983 P CA 1.500 64.595 63.100 -0.009 0.000 0.887 983 P CB 0.287 31.987 31.700 -0.000 0.000 0.792 984 Q N -0.165 119.637 119.800 0.002 0.000 2.297 984 Q HA -0.072 4.306 4.340 0.063 0.000 0.208 984 Q C 2.201 178.218 176.000 0.028 0.000 0.981 984 Q CA 1.285 57.093 55.803 0.009 0.000 0.876 984 Q CB -0.922 27.820 28.738 0.006 0.000 0.921 984 Q HN 0.343 nan 8.270 nan 0.000 0.446 985 S N 0.290 116.012 115.700 0.037 0.000 2.603 985 S HA 0.103 4.610 4.470 0.063 0.000 0.220 985 S C 1.613 176.325 174.600 0.188 0.000 0.967 985 S CA 0.182 58.428 58.200 0.077 0.000 0.920 985 S CB 0.125 63.354 63.200 0.049 0.000 0.773 985 S HN 0.299 nan 8.310 nan 0.000 0.529 986 L N 0.660 121.942 121.223 0.099 0.000 2.640 986 L HA 0.202 4.580 4.340 0.063 0.000 0.230 986 L C 2.101 178.900 176.870 -0.118 0.000 1.123 986 L CA -0.008 54.828 54.840 -0.006 0.000 0.900 986 L CB -0.240 41.747 42.059 -0.120 0.000 1.146 986 L HN 0.103 nan 8.230 nan 0.000 0.484 987 Q N 0.878 120.690 119.800 0.019 0.000 2.268 987 Q HA -0.228 4.150 4.340 0.063 0.000 0.210 987 Q C 2.118 178.102 176.000 -0.028 0.000 0.988 987 Q CA 1.962 57.755 55.803 -0.017 0.000 0.883 987 Q CB -0.274 28.482 28.738 0.031 0.000 0.911 987 Q HN 0.742 nan 8.270 nan 0.000 0.430 988 F N -2.211 117.676 119.950 -0.105 0.000 2.407 988 F HA 0.015 4.580 4.527 0.063 0.000 0.299 988 F C 1.835 177.538 175.800 -0.162 0.000 1.097 988 F CA 0.360 58.296 58.000 -0.107 0.000 1.422 988 F CB -0.457 38.492 39.000 -0.084 0.000 1.067 988 F HN -0.094 nan 8.300 nan 0.000 0.539 989 I N 0.539 120.456 120.570 -1.088 0.000 2.333 989 I HA -0.198 4.010 4.170 0.063 0.000 0.246 989 I C 2.422 178.014 176.117 -0.874 0.000 1.106 989 I CA 0.479 61.128 61.300 -1.085 0.000 1.411 989 I CB -0.387 36.951 38.000 -1.103 0.000 1.082 989 I HN 0.112 nan 8.210 nan 0.000 0.420 990 I N 0.993 121.216 120.570 -0.577 0.000 2.099 990 I HA -0.325 3.883 4.170 0.063 0.000 0.239 990 I C 2.146 178.143 176.117 -0.201 0.000 1.066 990 I CA 1.837 62.922 61.300 -0.358 0.000 1.324 990 I CB -1.448 36.439 38.000 -0.188 0.000 1.037 990 I HN 0.305 nan 8.210 nan 0.000 0.401 991 D N 0.925 121.242 120.400 -0.138 0.000 2.265 991 D HA -0.134 4.544 4.640 0.063 0.000 0.208 991 D C 2.039 178.326 176.300 -0.022 0.000 0.977 991 D CA 1.438 55.410 54.000 -0.048 0.000 0.871 991 D CB 0.108 40.899 40.800 -0.016 0.000 0.925 991 D HN 0.394 nan 8.370 nan 0.000 0.485 992 A N -0.278 122.494 122.820 -0.079 0.000 2.123 992 A HA 0.035 4.393 4.320 0.063 0.000 0.214 992 A C 1.777 179.494 177.584 0.221 0.000 1.152 992 A CA 0.065 52.113 52.037 0.019 0.000 0.728 992 A CB -0.560 18.413 19.000 -0.044 0.000 0.814 992 A HN 0.198 nan 8.150 nan 0.000 0.464 993 F N 0.388 120.295 119.950 -0.072 0.000 2.789 993 F HA 0.045 4.609 4.527 0.063 0.000 0.300 993 F C 0.448 176.229 175.800 -0.033 0.000 1.132 993 F CA -0.376 57.586 58.000 -0.063 0.000 1.404 993 F CB 0.304 39.259 39.000 -0.075 0.000 1.114 993 F HN -0.053 nan 8.300 nan 0.000 0.584 994 K N 0.982 121.475 120.400 0.156 0.000 2.530 994 K HA -0.076 4.282 4.320 0.063 0.000 0.280 994 K C 1.152 177.794 176.600 0.070 0.000 1.004 994 K CA 0.858 57.200 56.287 0.091 0.000 1.071 994 K CB -0.186 32.351 32.500 0.061 0.000 0.876 994 K HN 0.421 nan 8.250 nan 0.000 0.487 995 G N 2.724 111.565 108.800 0.068 0.000 2.200 995 G HA2 -0.310 3.687 3.960 0.063 0.000 0.268 995 G HA3 -0.310 3.687 3.960 0.063 0.000 0.268 995 G C 0.620 175.544 174.900 0.039 0.000 0.986 995 G CA 0.530 45.669 45.100 0.065 0.000 0.677 995 G HN 0.601 nan 8.290 nan 0.000 0.532 996 Q N -0.980 118.825 119.800 0.008 0.000 2.246 996 Q HA 0.283 4.661 4.340 0.063 0.000 0.222 996 Q C 2.579 178.496 176.000 -0.137 0.000 0.851 996 Q CA 0.588 56.346 55.803 -0.076 0.000 0.945 996 Q CB 0.357 29.028 28.738 -0.111 0.000 1.122 996 Q HN 0.454 nan 8.270 nan 0.000 0.508 997 V N 1.195 121.069 119.914 -0.066 0.000 2.370 997 V HA -0.282 3.875 4.120 0.063 0.000 0.252 997 V C 1.948 178.041 176.094 -0.002 0.000 1.068 997 V CA 2.149 64.410 62.300 -0.065 0.000 1.061 997 V CB -0.777 31.065 31.823 0.032 0.000 0.656 997 V HN 0.341 nan 8.190 nan 0.000 0.455 998 F N 0.833 120.685 119.950 -0.163 0.000 2.084 998 F HA -0.104 4.460 4.527 0.062 0.000 0.296 998 F C 2.423 178.097 175.800 -0.209 0.000 1.111 998 F CA 1.252 59.103 58.000 -0.248 0.000 1.224 998 F CB -0.245 38.385 39.000 -0.617 0.000 0.991 998 F HN 0.120 nan 8.300 nan 0.000 0.471 999 A N 1.217 123.807 122.820 -0.383 0.000 1.908 999 A HA -0.199 4.159 4.320 0.063 0.000 0.218 999 A C 2.159 179.569 177.584 -0.290 0.000 1.181 999 A CA 1.939 53.715 52.037 -0.434 0.000 0.627 999 A CB -1.260 17.573 19.000 -0.278 0.000 0.818 999 A HN 0.544 nan 8.150 nan 0.000 0.445 1000 L N -0.648 120.413 121.223 -0.271 0.000 2.093 1000 L HA -0.126 4.251 4.340 0.063 0.000 0.208 1000 L C 2.715 179.478 176.870 -0.179 0.000 1.085 1000 L CA 1.376 56.041 54.840 -0.293 0.000 0.755 1000 L CB -0.538 41.212 42.059 -0.515 0.000 0.904 1000 L HN 0.301 nan 8.230 nan 0.000 0.435 1001 S N -0.651 114.972 115.700 -0.129 0.000 2.442 1001 S HA -0.132 4.376 4.470 0.063 0.000 0.236 1001 S C 1.777 176.386 174.600 0.016 0.000 1.007 1001 S CA 1.717 59.899 58.200 -0.030 0.000 0.965 1001 S CB -0.319 62.911 63.200 0.050 0.000 0.773 1001 S HN 0.639 nan 8.310 nan 0.000 0.504 1002 T N -1.056 113.465 114.554 -0.056 0.000 3.145 1002 T HA 0.143 4.531 4.350 0.063 0.000 0.255 1002 T C 0.134 174.860 174.700 0.044 0.000 1.039 1002 T CA -0.389 61.706 62.100 -0.009 0.000 0.928 1002 T CB -0.160 68.597 68.868 -0.186 0.000 1.029 1002 T HN 0.306 nan 8.240 nan 0.000 0.554 1003 H N 2.339 121.313 119.070 -0.160 0.000 2.458 1003 H HA 0.320 4.914 4.556 0.063 0.000 0.330 1003 H C -1.979 172.989 175.328 -0.600 0.000 1.111 1003 H CA -2.210 53.651 56.048 -0.311 0.000 1.245 1003 H CB 2.688 32.264 29.762 -0.309 0.000 1.456 1003 H HN -0.071 nan 8.280 nan 0.000 0.488 1004 P HA -0.112 nan 4.420 nan 0.000 0.225 1004 P C 0.566 177.673 177.300 -0.323 0.000 1.148 1004 P CA 1.328 63.695 63.100 -1.222 0.000 0.779 1004 P CB 0.194 31.244 31.700 -1.084 0.000 0.780 1005 Y N -0.912 119.411 120.300 0.039 0.000 2.539 1005 Y HA 0.234 4.819 4.550 0.059 0.000 0.284 1005 Y C 2.922 178.695 175.900 -0.210 0.000 1.134 1005 Y CA 0.175 58.203 58.100 -0.121 0.000 1.251 1005 Y CB -0.837 37.554 38.460 -0.115 0.000 1.260 1005 Y HN -0.083 nan 8.280 nan 0.000 0.528 1006 G N 0.581 109.296 108.800 -0.141 0.000 2.442 1006 G HA2 -0.320 3.677 3.960 0.063 0.000 0.219 1006 G HA3 -0.320 3.677 3.960 0.063 0.000 0.219 1006 G C 1.635 176.434 174.900 -0.168 0.000 1.141 1006 G CA 1.335 46.274 45.100 -0.269 0.000 0.763 1006 G HN 0.612 nan 8.290 nan 0.000 0.554 1007 C N 0.135 119.368 119.300 -0.112 0.000 2.432 1007 C HA 0.216 4.714 4.460 0.063 0.000 0.280 1007 C C 2.704 177.654 174.990 -0.067 0.000 1.353 1007 C CA 0.279 59.259 59.018 -0.065 0.000 1.766 1007 C CB -0.790 26.954 27.740 0.007 0.000 1.924 1007 C HN 0.298 nan 8.230 nan 0.000 0.509 1008 R N 1.438 121.889 120.500 -0.081 0.000 2.066 1008 R HA -0.000 4.377 4.340 0.063 0.000 0.232 1008 R C 2.359 178.620 176.300 -0.066 0.000 1.131 1008 R CA 1.410 57.464 56.100 -0.077 0.000 0.955 1008 R CB -1.123 29.121 30.300 -0.093 0.000 0.851 1008 R HN 0.564 nan 8.270 nan 0.000 0.432 1009 V N 1.816 121.695 119.914 -0.059 0.000 2.358 1009 V HA -0.182 3.976 4.120 0.063 0.000 0.246 1009 V C 2.424 178.538 176.094 0.034 0.000 1.047 1009 V CA 1.515 63.816 62.300 0.002 0.000 1.035 1009 V CB -0.436 31.425 31.823 0.064 0.000 0.658 1009 V HN 0.197 nan 8.190 nan 0.000 0.452 1010 I N -0.310 120.254 120.570 -0.010 0.000 2.394 1010 I HA -0.270 3.937 4.170 0.063 0.000 0.251 1010 I C 2.594 178.650 176.117 -0.102 0.000 1.136 1010 I CA 1.435 62.731 61.300 -0.006 0.000 1.425 1010 I CB -0.458 37.507 38.000 -0.058 0.000 1.079 1010 I HN 0.374 nan 8.210 nan 0.000 0.425 1011 Q N 0.287 119.980 119.800 -0.179 0.000 2.172 1011 Q HA -0.107 4.270 4.340 0.063 0.000 0.200 1011 Q C 2.347 178.130 176.000 -0.361 0.000 0.964 1011 Q CA 0.833 56.371 55.803 -0.442 0.000 0.855 1011 Q CB -0.007 28.488 28.738 -0.404 0.000 0.918 1011 Q HN 0.395 nan 8.270 nan 0.000 0.444 1012 R N 0.571 120.988 120.500 -0.138 0.000 2.092 1012 R HA -0.042 4.336 4.340 0.063 0.000 0.231 1012 R C 2.128 178.417 176.300 -0.018 0.000 1.119 1012 R CA 0.973 57.059 56.100 -0.024 0.000 0.970 1012 R CB -0.533 29.803 30.300 0.061 0.000 0.864 1012 R HN 0.352 nan 8.270 nan 0.000 0.440 1013 I N 1.025 121.578 120.570 -0.028 0.000 2.286 1013 I HA -0.254 3.954 4.170 0.063 0.000 0.248 1013 I C 2.089 178.178 176.117 -0.046 0.000 1.115 1013 I CA 1.144 62.433 61.300 -0.018 0.000 1.392 1013 I CB -0.255 37.746 38.000 0.002 0.000 1.065 1013 I HN 0.054 nan 8.210 nan 0.000 0.418 1014 L N -0.068 121.101 121.223 -0.091 0.000 2.291 1014 L HA -0.134 4.244 4.340 0.063 0.000 0.214 1014 L C 2.160 178.995 176.870 -0.058 0.000 1.120 1014 L CA 1.079 55.884 54.840 -0.058 0.000 0.799 1014 L CB -0.408 41.619 42.059 -0.054 0.000 0.925 1014 L HN 0.246 nan 8.230 nan 0.000 0.446 1015 E N -1.477 118.628 120.200 -0.159 0.000 2.276 1015 E HA -0.051 4.337 4.350 0.063 0.000 0.193 1015 E C 1.656 177.980 176.600 -0.460 0.000 0.983 1015 E CA 0.291 56.501 56.400 -0.317 0.000 0.861 1015 E CB 0.406 29.829 29.700 -0.460 0.000 0.817 1015 E HN 0.497 nan 8.360 nan 0.000 0.485 1016 H N -1.862 117.189 119.070 -0.032 0.000 2.800 1016 H HA 0.194 4.788 4.556 0.062 0.000 0.257 1016 H C 0.808 176.114 175.328 -0.036 0.000 0.967 1016 H CA -0.146 55.880 56.048 -0.036 0.000 1.192 1016 H CB -0.096 29.640 29.762 -0.044 0.000 1.441 1016 H HN 0.101 nan 8.280 nan 0.000 0.461 1017 C N 1.934 121.270 119.300 0.060 0.000 2.705 1017 C HA 0.196 4.694 4.460 0.063 0.000 0.365 1017 C C 1.057 176.053 174.990 0.009 0.000 1.353 1017 C CA -0.332 58.695 59.018 0.016 0.000 2.339 1017 C CB 0.214 27.943 27.740 -0.019 0.000 2.576 1017 C HN 0.199 nan 8.230 nan 0.000 0.716 1018 L N 2.312 123.535 121.223 0.000 0.000 2.379 1018 L HA 0.264 4.642 4.340 0.063 0.000 0.269 1018 L C -1.388 175.483 176.870 0.002 0.000 1.084 1018 L CA -1.247 53.594 54.840 0.003 0.000 0.802 1018 L CB 0.503 42.562 42.059 0.001 0.000 1.175 1018 L HN 0.453 nan 8.230 nan 0.000 0.448 1019 P HA -0.257 nan 4.420 nan 0.000 0.217 1019 P C 0.920 178.225 177.300 0.008 0.000 1.158 1019 P CA 1.625 64.731 63.100 0.010 0.000 0.887 1019 P CB -0.010 31.697 31.700 0.012 0.000 0.792 1020 D N -0.866 119.537 120.400 0.005 0.000 2.310 1020 D HA -0.193 4.484 4.640 0.063 0.000 0.212 1020 D C 1.523 177.822 176.300 -0.001 0.000 0.965 1020 D CA 1.188 55.190 54.000 0.003 0.000 0.879 1020 D CB -0.500 40.301 40.800 0.002 0.000 0.921 1020 D HN 0.339 nan 8.370 nan 0.000 0.510 1021 Q N 0.042 119.838 119.800 -0.007 0.000 2.226 1021 Q HA -0.018 4.360 4.340 0.063 0.000 0.199 1021 Q C 2.453 178.446 176.000 -0.011 0.000 0.945 1021 Q CA 1.463 57.254 55.803 -0.020 0.000 0.861 1021 Q CB 0.036 28.753 28.738 -0.036 0.000 0.953 1021 Q HN 0.471 nan 8.270 nan 0.000 0.490 1022 T N 0.134 114.686 114.554 -0.002 0.000 2.857 1022 T HA -0.120 4.268 4.350 0.063 0.000 0.266 1022 T C 1.880 176.590 174.700 0.016 0.000 1.048 1022 T CA 0.708 62.812 62.100 0.007 0.000 1.139 1022 T CB -0.387 68.487 68.868 0.009 0.000 0.874 1022 T HN 0.103 nan 8.240 nan 0.000 0.455 1023 L N 2.916 124.151 121.223 0.019 0.000 2.011 1023 L HA -0.079 4.298 4.340 0.063 0.000 0.225 1023 L C -0.723 176.166 176.870 0.032 0.000 1.084 1023 L CA 2.420 57.277 54.840 0.029 0.000 0.791 1023 L CB -1.413 40.660 42.059 0.024 0.000 0.898 1023 L HN 0.184 nan 8.230 nan 0.000 0.440 1024 P HA -0.146 nan 4.420 nan 0.000 0.215 1024 P C 2.002 179.325 177.300 0.040 0.000 1.153 1024 P CA 1.757 64.877 63.100 0.033 0.000 0.853 1024 P CB -0.068 31.649 31.700 0.028 0.000 0.788 1025 I N -1.552 119.041 120.570 0.038 0.000 2.202 1025 I HA -0.191 4.016 4.170 0.063 0.000 0.242 1025 I C 2.284 178.398 176.117 -0.005 0.000 1.091 1025 I CA 1.198 62.522 61.300 0.040 0.000 1.368 1025 I CB -0.677 37.357 38.000 0.056 0.000 1.058 1025 I HN -0.119 nan 8.210 nan 0.000 0.410 1026 L N 0.554 121.766 121.223 -0.019 0.000 2.131 1026 L HA -0.232 4.146 4.340 0.063 0.000 0.210 1026 L C 2.634 179.447 176.870 -0.096 0.000 1.092 1026 L CA 1.393 56.177 54.840 -0.093 0.000 0.759 1026 L CB -0.541 41.512 42.059 -0.010 0.000 0.903 1026 L HN 0.361 nan 8.230 nan 0.000 0.435 1027 E N 0.578 120.796 120.200 0.029 0.000 2.051 1027 E HA -0.254 4.133 4.350 0.063 0.000 0.192 1027 E C 1.912 178.534 176.600 0.036 0.000 0.991 1027 E CA 1.352 57.799 56.400 0.078 0.000 0.799 1027 E CB 0.035 29.772 29.700 0.062 0.000 0.748 1027 E HN 0.496 nan 8.360 nan 0.000 0.449 1028 E N 0.206 120.424 120.200 0.029 0.000 2.268 1028 E HA -0.142 4.245 4.350 0.063 0.000 0.195 1028 E C 2.190 178.825 176.600 0.059 0.000 0.995 1028 E CA 0.466 56.903 56.400 0.061 0.000 0.836 1028 E CB 0.069 29.826 29.700 0.096 0.000 0.763 1028 E HN 0.364 nan 8.360 nan 0.000 0.491 1029 L N 0.308 121.504 121.223 -0.044 0.000 2.072 1029 L HA -0.142 4.235 4.340 0.063 0.000 0.205 1029 L C 2.195 178.983 176.870 -0.138 0.000 1.079 1029 L CA 0.833 55.612 54.840 -0.101 0.000 0.752 1029 L CB -0.347 41.582 42.059 -0.218 0.000 0.906 1029 L HN 0.233 nan 8.230 nan 0.000 0.436 1030 H N 0.029 119.081 119.070 -0.030 0.000 2.545 1030 H HA -0.109 4.485 4.556 0.063 0.000 0.282 1030 H C 1.819 177.064 175.328 -0.138 0.000 1.020 1030 H CA 0.834 56.842 56.048 -0.066 0.000 1.243 1030 H CB 0.029 29.760 29.762 -0.051 0.000 1.377 1030 H HN 0.531 nan 8.280 nan 0.000 0.581 1031 Q N -0.454 119.273 119.800 -0.122 0.000 2.424 1031 Q HA -0.001 4.377 4.340 0.063 0.000 0.204 1031 Q C 0.540 176.097 176.000 -0.739 0.000 0.933 1031 Q CA 0.494 56.066 55.803 -0.386 0.000 0.929 1031 Q CB 0.590 29.058 28.738 -0.449 0.000 1.037 1031 Q HN 0.592 nan 8.270 nan 0.000 0.511 1032 H N -1.629 117.292 119.070 -0.248 0.000 3.052 1032 H HA 0.201 4.794 4.556 0.063 0.000 0.257 1032 H C 1.114 176.275 175.328 -0.278 0.000 1.193 1032 H CA 0.029 55.811 56.048 -0.443 0.000 1.072 1032 H CB 0.790 29.968 29.762 -0.972 0.000 1.685 1032 H HN 0.074 nan 8.280 nan 0.000 0.630 1033 T N 1.084 115.591 114.554 -0.079 0.000 2.649 1033 T HA -0.269 4.119 4.350 0.063 0.000 0.268 1033 T C 1.918 176.591 174.700 -0.044 0.000 1.036 1033 T CA 2.128 64.207 62.100 -0.034 0.000 1.157 1033 T CB 0.125 68.995 68.868 0.003 0.000 0.861 1033 T HN 0.529 nan 8.240 nan 0.000 0.445 1034 E N 0.582 120.745 120.200 -0.061 0.000 2.065 1034 E HA -0.295 4.092 4.350 0.063 0.000 0.201 1034 E C 2.237 178.812 176.600 -0.042 0.000 1.016 1034 E CA 1.728 58.095 56.400 -0.054 0.000 0.818 1034 E CB -0.088 29.578 29.700 -0.055 0.000 0.749 1034 E HN 0.552 nan 8.360 nan 0.000 0.453 1035 Q N 0.111 119.892 119.800 -0.031 0.000 2.172 1035 Q HA -0.026 4.352 4.340 0.063 0.000 0.200 1035 Q C 2.317 178.360 176.000 0.073 0.000 0.964 1035 Q CA 0.974 56.802 55.803 0.041 0.000 0.855 1035 Q CB -0.013 28.798 28.738 0.122 0.000 0.918 1035 Q HN 0.334 nan 8.270 nan 0.000 0.444 1036 L N 0.198 121.460 121.223 0.066 0.000 2.017 1036 L HA -0.156 4.221 4.340 0.063 0.000 0.208 1036 L C 2.320 179.186 176.870 -0.007 0.000 1.073 1036 L CA 1.106 55.994 54.840 0.079 0.000 0.745 1036 L CB -0.860 41.244 42.059 0.076 0.000 0.894 1036 L HN 0.249 nan 8.230 nan 0.000 0.432 1037 V N -2.849 117.039 119.914 -0.044 0.000 2.720 1037 V HA -0.244 3.913 4.120 0.063 0.000 0.256 1037 V C 1.817 177.815 176.094 -0.160 0.000 1.082 1037 V CA 1.504 63.749 62.300 -0.091 0.000 1.101 1037 V CB -0.637 31.131 31.823 -0.092 0.000 0.693 1037 V HN 0.549 nan 8.190 nan 0.000 0.479 1038 Q N 0.225 119.925 119.800 -0.166 0.000 2.384 1038 Q HA 0.188 4.566 4.340 0.063 0.000 0.207 1038 Q C 0.464 176.461 176.000 -0.005 0.000 0.904 1038 Q CA 0.216 55.869 55.803 -0.250 0.000 0.933 1038 Q CB 0.345 28.937 28.738 -0.244 0.000 1.077 1038 Q HN 0.786 nan 8.270 nan 0.000 0.522 1039 D N 0.610 120.970 120.400 -0.067 0.000 2.341 1039 D HA -0.061 4.616 4.640 0.063 0.000 0.245 1039 D C 1.176 177.173 176.300 -0.504 0.000 1.106 1039 D CA 0.030 53.931 54.000 -0.165 0.000 0.905 1039 D CB 0.967 41.718 40.800 -0.081 0.000 1.202 1039 D HN 0.083 nan 8.370 nan 0.000 0.426 1040 Q N 1.808 121.053 119.800 -0.926 0.000 2.226 1040 Q HA -0.228 4.149 4.340 0.063 0.000 0.204 1040 Q C 0.787 176.217 176.000 -0.949 0.000 0.975 1040 Q CA 1.492 56.294 55.803 -1.669 0.000 0.866 1040 Q CB -0.221 27.603 28.738 -1.524 0.000 0.915 1040 Q HN 0.718 nan 8.270 nan 0.000 0.440 1041 Y N -0.052 120.096 120.300 -0.253 0.000 2.559 1041 Y HA 0.312 4.897 4.550 0.059 0.000 0.279 1041 Y C 2.629 178.540 175.900 0.018 0.000 1.117 1041 Y CA -0.196 57.898 58.100 -0.010 0.000 1.263 1041 Y CB 0.126 38.557 38.460 -0.048 0.000 1.230 1041 Y HN 0.219 nan 8.280 nan 0.000 0.528 1042 G N 1.485 110.321 108.800 0.061 0.000 2.442 1042 G HA2 -0.378 3.619 3.960 0.063 0.000 0.219 1042 G HA3 -0.378 3.619 3.960 0.063 0.000 0.219 1042 G C 1.239 176.145 174.900 0.011 0.000 1.141 1042 G CA 1.494 46.628 45.100 0.057 0.000 0.763 1042 G HN 0.610 nan 8.290 nan 0.000 0.554 1043 N N -0.737 117.899 118.700 -0.106 0.000 2.205 1043 N HA -0.183 4.595 4.740 0.063 0.000 0.186 1043 N C 1.831 177.259 175.510 -0.136 0.000 1.015 1043 N CA 1.442 54.395 53.050 -0.161 0.000 0.862 1043 N CB -0.615 37.717 38.487 -0.257 0.000 0.986 1043 N HN 0.502 nan 8.380 nan 0.000 0.429 1044 Y N 0.003 120.323 120.300 0.033 0.000 2.220 1044 Y HA -0.026 4.555 4.550 0.051 0.000 0.291 1044 Y C 2.401 178.356 175.900 0.092 0.000 1.129 1044 Y CA 0.811 58.954 58.100 0.072 0.000 1.161 1044 Y CB -0.055 38.457 38.460 0.088 0.000 0.997 1044 Y HN -0.011 nan 8.280 nan 0.000 0.522 1045 V N -0.068 119.972 119.914 0.211 0.000 2.358 1045 V HA -0.286 3.872 4.120 0.063 0.000 0.246 1045 V C 2.089 178.249 176.094 0.111 0.000 1.047 1045 V CA 1.298 63.676 62.300 0.130 0.000 1.035 1045 V CB -0.476 31.388 31.823 0.069 0.000 0.658 1045 V HN 0.370 nan 8.190 nan 0.000 0.452 1046 I N -0.115 120.497 120.570 0.071 0.000 2.252 1046 I HA -0.204 4.003 4.170 0.063 0.000 0.245 1046 I C 2.574 178.719 176.117 0.047 0.000 1.102 1046 I CA 1.448 62.771 61.300 0.038 0.000 1.385 1046 I CB -1.329 36.676 38.000 0.009 0.000 1.064 1046 I HN 0.433 nan 8.210 nan 0.000 0.414 1047 Q N -0.511 119.322 119.800 0.055 0.000 2.135 1047 Q HA -0.240 4.137 4.340 0.063 0.000 0.204 1047 Q C 2.285 178.299 176.000 0.023 0.000 0.981 1047 Q CA 1.260 57.086 55.803 0.037 0.000 0.856 1047 Q CB -0.293 28.476 28.738 0.051 0.000 0.902 1047 Q HN 0.567 nan 8.270 nan 0.000 0.425 1048 H N 0.245 119.328 119.070 0.022 0.000 2.293 1048 H HA -0.095 4.497 4.556 0.061 0.000 0.300 1048 H C 2.033 177.341 175.328 -0.033 0.000 1.082 1048 H CA 1.596 57.663 56.048 0.032 0.000 1.308 1048 H CB 0.174 29.992 29.762 0.094 0.000 1.375 1048 H HN 0.061 nan 8.280 nan 0.000 0.495 1049 V N 1.326 121.321 119.914 0.136 0.000 2.568 1049 V HA -0.239 3.919 4.120 0.063 0.000 0.253 1049 V C 2.851 178.913 176.094 -0.054 0.000 1.072 1049 V CA 1.279 63.614 62.300 0.057 0.000 1.084 1049 V CB -0.584 31.260 31.823 0.035 0.000 0.676 1049 V HN 0.289 nan 8.190 nan 0.000 0.469 1050 L N -0.598 120.554 121.223 -0.118 0.000 2.179 1050 L HA -0.035 4.342 4.340 0.063 0.000 0.208 1050 L C 2.368 178.814 176.870 -0.708 0.000 1.096 1050 L CA 1.238 55.944 54.840 -0.222 0.000 0.779 1050 L CB -0.280 41.735 42.059 -0.073 0.000 0.922 1050 L HN 0.343 nan 8.230 nan 0.000 0.443 1051 E N -1.520 118.211 120.200 -0.781 0.000 2.447 1051 E HA -0.011 4.376 4.350 0.063 0.000 0.195 1051 E C 0.869 176.846 176.600 -1.038 0.000 1.028 1051 E CA 0.323 56.003 56.400 -1.201 0.000 0.876 1051 E CB 0.423 29.555 29.700 -0.947 0.000 0.885 1051 E HN 0.534 nan 8.360 nan 0.000 0.500 1052 H N -1.781 117.122 119.070 -0.277 0.000 3.899 1052 H HA 0.181 4.773 4.556 0.061 0.000 0.260 1052 H C 1.062 176.351 175.328 -0.066 0.000 1.122 1052 H CA 0.414 56.373 56.048 -0.148 0.000 1.165 1052 H CB 0.144 29.825 29.762 -0.134 0.000 1.503 1052 H HN 0.054 nan 8.280 nan 0.000 0.671 1053 G N 1.501 110.320 108.800 0.032 0.000 2.479 1053 G HA2 0.201 4.199 3.960 0.063 0.000 0.275 1053 G HA3 0.201 4.199 3.960 0.063 0.000 0.275 1053 G C 0.152 175.071 174.900 0.033 0.000 1.421 1053 G CA -0.581 44.548 45.100 0.049 0.000 1.059 1053 G HN 0.092 nan 8.290 nan 0.000 0.535 1054 R N 0.218 120.746 120.500 0.048 0.000 2.349 1054 R HA 0.204 4.581 4.340 0.063 0.000 0.299 1054 R C -1.662 174.659 176.300 0.035 0.000 1.027 1054 R CA -1.485 54.639 56.100 0.041 0.000 0.958 1054 R CB 1.535 31.864 30.300 0.050 0.000 1.047 1054 R HN 0.207 nan 8.270 nan 0.000 0.468 1055 P HA -0.232 nan 4.420 nan 0.000 0.217 1055 P C 0.300 177.606 177.300 0.010 0.000 1.151 1055 P CA 1.414 64.525 63.100 0.018 0.000 0.849 1055 P CB 0.342 32.051 31.700 0.016 0.000 0.787 1056 E N -0.891 119.312 120.200 0.005 0.000 2.150 1056 E HA -0.145 4.243 4.350 0.063 0.000 0.193 1056 E C 1.715 178.287 176.600 -0.047 0.000 0.985 1056 E CA 1.069 57.456 56.400 -0.023 0.000 0.814 1056 E CB -0.914 28.774 29.700 -0.020 0.000 0.752 1056 E HN 0.363 nan 8.360 nan 0.000 0.466 1057 D N 0.558 120.978 120.400 0.033 0.000 2.149 1057 D HA -0.068 4.610 4.640 0.063 0.000 0.201 1057 D C 1.580 177.973 176.300 0.155 0.000 0.972 1057 D CA 0.755 54.848 54.000 0.154 0.000 0.835 1057 D CB 0.016 41.001 40.800 0.308 0.000 0.966 1057 D HN 0.186 nan 8.370 nan 0.000 0.476 1058 K N 0.808 121.254 120.400 0.077 0.000 2.026 1058 K HA -0.052 4.305 4.320 0.063 0.000 0.208 1058 K C 2.316 178.934 176.600 0.029 0.000 1.048 1058 K CA 0.921 57.240 56.287 0.054 0.000 0.929 1058 K CB -0.103 32.416 32.500 0.033 0.000 0.713 1058 K HN -0.085 nan 8.250 nan 0.000 0.439 1059 S N 1.354 117.053 115.700 -0.002 0.000 2.399 1059 S HA -0.113 4.395 4.470 0.063 0.000 0.231 1059 S C 1.695 176.268 174.600 -0.046 0.000 1.022 1059 S CA 1.256 59.442 58.200 -0.022 0.000 0.983 1059 S CB -0.079 63.102 63.200 -0.032 0.000 0.803 1059 S HN 0.287 nan 8.310 nan 0.000 0.480 1060 K N 0.828 121.171 120.400 -0.095 0.000 2.097 1060 K HA 0.063 4.420 4.320 0.063 0.000 0.205 1060 K C 1.921 178.509 176.600 -0.021 0.000 1.050 1060 K CA 1.013 57.219 56.287 -0.135 0.000 0.938 1060 K CB -0.251 31.996 32.500 -0.421 0.000 0.718 1060 K HN 0.333 nan 8.250 nan 0.000 0.442 1061 I N 0.554 121.152 120.570 0.047 0.000 2.202 1061 I HA -0.251 3.956 4.170 0.063 0.000 0.242 1061 I C 2.207 178.335 176.117 0.019 0.000 1.091 1061 I CA 0.966 62.302 61.300 0.060 0.000 1.368 1061 I CB -0.190 37.856 38.000 0.077 0.000 1.058 1061 I HN -0.071 nan 8.210 nan 0.000 0.410 1062 V N 1.148 121.069 119.914 0.013 0.000 2.392 1062 V HA -0.314 3.844 4.120 0.063 0.000 0.249 1062 V C 2.698 178.788 176.094 -0.007 0.000 1.059 1062 V CA 1.997 64.300 62.300 0.004 0.000 1.051 1062 V CB -0.902 30.925 31.823 0.006 0.000 0.658 1062 V HN 0.506 nan 8.190 nan 0.000 0.455 1063 A N -0.543 122.268 122.820 -0.015 0.000 1.972 1063 A HA -0.198 4.159 4.320 0.063 0.000 0.219 1063 A C 2.150 179.721 177.584 -0.021 0.000 1.169 1063 A CA 1.620 53.644 52.037 -0.022 0.000 0.635 1063 A CB -0.337 18.642 19.000 -0.035 0.000 0.810 1063 A HN 0.542 nan 8.150 nan 0.000 0.446 1064 E N -0.105 120.084 120.200 -0.019 0.000 2.152 1064 E HA -0.089 4.299 4.350 0.063 0.000 0.192 1064 E C 1.946 178.533 176.600 -0.022 0.000 0.983 1064 E CA 0.610 56.997 56.400 -0.022 0.000 0.818 1064 E CB -0.307 29.382 29.700 -0.019 0.000 0.758 1064 E HN 0.573 nan 8.360 nan 0.000 0.467 1065 I N 0.988 121.547 120.570 -0.017 0.000 2.233 1065 I HA -0.138 4.070 4.170 0.063 0.000 0.243 1065 I C 1.096 177.204 176.117 -0.015 0.000 1.093 1065 I CA 0.594 61.883 61.300 -0.018 0.000 1.380 1065 I CB -0.873 37.120 38.000 -0.013 0.000 1.067 1065 I HN -0.048 nan 8.210 nan 0.000 0.413 1066 R N 0.808 121.301 120.500 -0.012 0.000 2.566 1066 R HA 0.102 4.479 4.340 0.063 0.000 0.273 1066 R C 1.328 177.622 176.300 -0.010 0.000 0.981 1066 R CA 0.994 57.089 56.100 -0.010 0.000 1.091 1066 R CB -0.176 30.117 30.300 -0.010 0.000 0.924 1066 R HN 0.550 nan 8.270 nan 0.000 0.411 1067 G N 2.137 110.933 108.800 -0.007 0.000 2.253 1067 G HA2 -0.288 3.709 3.960 0.063 0.000 0.251 1067 G HA3 -0.288 3.709 3.960 0.063 0.000 0.251 1067 G C 0.403 175.299 174.900 -0.005 0.000 0.998 1067 G CA 0.266 45.363 45.100 -0.005 0.000 0.621 1067 G HN 0.685 nan 8.290 nan 0.000 0.524 1068 N N 0.078 118.773 118.700 -0.008 0.000 2.238 1068 N HA 0.255 5.033 4.740 0.063 0.000 0.235 1068 N C 1.771 177.276 175.510 -0.008 0.000 1.209 1068 N CA 0.592 53.636 53.050 -0.009 0.000 0.879 1068 N CB 1.009 39.486 38.487 -0.016 0.000 1.136 1068 N HN 0.265 nan 8.380 nan 0.000 0.517 1069 V N 0.999 120.910 119.914 -0.005 0.000 2.255 1069 V HA -0.227 3.931 4.120 0.063 0.000 0.247 1069 V C 2.402 178.496 176.094 0.000 0.000 1.051 1069 V CA 1.388 63.685 62.300 -0.004 0.000 1.018 1069 V CB -0.360 31.463 31.823 -0.001 0.000 0.641 1069 V HN 0.235 nan 8.190 nan 0.000 0.445 1070 L N 0.989 122.214 121.223 0.002 0.000 2.012 1070 L HA -0.149 4.229 4.340 0.063 0.000 0.210 1070 L C 2.502 179.375 176.870 0.004 0.000 1.073 1070 L CA 2.634 57.475 54.840 0.003 0.000 0.748 1070 L CB -0.618 41.444 42.059 0.004 0.000 0.891 1070 L HN 0.339 nan 8.230 nan 0.000 0.431 1071 V N -2.911 117.007 119.914 0.006 0.000 2.379 1071 V HA -0.181 3.977 4.120 0.063 0.000 0.245 1071 V C 2.348 178.458 176.094 0.028 0.000 1.044 1071 V CA 1.724 64.033 62.300 0.015 0.000 1.036 1071 V CB -0.957 30.874 31.823 0.013 0.000 0.664 1071 V HN 0.438 nan 8.190 nan 0.000 0.453 1072 L N 0.666 121.894 121.223 0.009 0.000 2.217 1072 L HA -0.052 4.325 4.340 0.063 0.000 0.211 1072 L C 2.805 179.686 176.870 0.017 0.000 1.107 1072 L CA 1.478 56.316 54.840 -0.004 0.000 0.783 1072 L CB -0.598 41.434 42.059 -0.046 0.000 0.919 1072 L HN 0.335 nan 8.230 nan 0.000 0.442 1073 S N -0.380 115.330 115.700 0.017 0.000 2.399 1073 S HA -0.190 4.318 4.470 0.063 0.000 0.231 1073 S C 1.790 176.424 174.600 0.057 0.000 1.022 1073 S CA 1.142 59.359 58.200 0.028 0.000 0.983 1073 S CB -0.111 63.100 63.200 0.019 0.000 0.803 1073 S HN 0.518 nan 8.310 nan 0.000 0.480 1074 Q N -0.161 119.672 119.800 0.055 0.000 2.425 1074 Q HA 0.080 4.458 4.340 0.063 0.000 0.204 1074 Q C 0.394 176.453 176.000 0.098 0.000 0.933 1074 Q CA 0.160 56.012 55.803 0.082 0.000 0.939 1074 Q CB 0.127 28.878 28.738 0.023 0.000 1.044 1074 Q HN 0.499 nan 8.270 nan 0.000 0.513 1075 H N 1.669 120.682 119.070 -0.094 0.000 2.646 1075 H HA 0.063 4.657 4.556 0.062 0.000 0.325 1075 H C 0.814 175.794 175.328 -0.580 0.000 1.075 1075 H CA 0.495 56.404 56.048 -0.232 0.000 1.421 1075 H CB 1.141 30.810 29.762 -0.155 0.000 1.461 1075 H HN 0.013 nan 8.280 nan 0.000 0.525 1076 K N 3.592 123.330 120.400 -1.103 0.000 2.020 1076 K HA -0.176 4.182 4.320 0.063 0.000 0.212 1076 K C 1.239 177.319 176.600 -0.866 0.000 1.050 1076 K CA 1.886 57.214 56.287 -1.599 0.000 0.929 1076 K CB -0.028 31.570 32.500 -1.503 0.000 0.714 1076 K HN 0.542 nan 8.250 nan 0.000 0.443 1077 F N -0.289 119.635 119.950 -0.043 0.000 2.317 1077 F HA 0.132 4.690 4.527 0.052 0.000 0.293 1077 F C 2.382 178.094 175.800 -0.147 0.000 1.085 1077 F CA 0.233 58.177 58.000 -0.093 0.000 1.390 1077 F CB -0.078 38.897 39.000 -0.043 0.000 1.077 1077 F HN 0.091 nan 8.300 nan 0.000 0.517 1078 A N 0.276 123.111 122.820 0.025 0.000 2.066 1078 A HA -0.118 4.240 4.320 0.063 0.000 0.218 1078 A C 2.236 179.768 177.584 -0.087 0.000 1.157 1078 A CA 1.422 53.361 52.037 -0.164 0.000 0.670 1078 A CB -0.961 17.809 19.000 -0.384 0.000 0.804 1078 A HN 0.382 nan 8.150 nan 0.000 0.453 1079 S N 1.162 116.820 115.700 -0.070 0.000 2.383 1079 S HA -0.219 4.288 4.470 0.063 0.000 0.229 1079 S C 1.684 176.253 174.600 -0.051 0.000 1.030 1079 S CA 1.311 59.481 58.200 -0.051 0.000 1.002 1079 S CB -0.728 62.440 63.200 -0.054 0.000 0.829 1079 S HN 0.654 nan 8.310 nan 0.000 0.467 1080 N N 1.652 120.301 118.700 -0.085 0.000 2.120 1080 N HA -0.048 4.730 4.740 0.063 0.000 0.188 1080 N C 1.849 177.330 175.510 -0.048 0.000 1.024 1080 N CA 1.531 54.535 53.050 -0.075 0.000 0.852 1080 N CB -0.600 37.818 38.487 -0.116 0.000 1.003 1080 N HN 0.341 nan 8.380 nan 0.000 0.424 1081 V N 1.431 121.309 119.914 -0.060 0.000 2.343 1081 V HA -0.157 4.001 4.120 0.063 0.000 0.247 1081 V C 2.569 178.653 176.094 -0.017 0.000 1.051 1081 V CA 1.084 63.361 62.300 -0.038 0.000 1.036 1081 V CB -0.497 31.293 31.823 -0.055 0.000 0.654 1081 V HN 0.041 nan 8.190 nan 0.000 0.451 1082 V N -0.260 119.639 119.914 -0.024 0.000 2.287 1082 V HA -0.321 3.837 4.120 0.063 0.000 0.248 1082 V C 2.426 178.521 176.094 0.001 0.000 1.053 1082 V CA 2.257 64.551 62.300 -0.011 0.000 1.027 1082 V CB -0.652 31.166 31.823 -0.009 0.000 0.646 1082 V HN 0.598 nan 8.190 nan 0.000 0.447 1083 E N -0.121 120.081 120.200 0.003 0.000 2.049 1083 E HA -0.252 4.135 4.350 0.063 0.000 0.198 1083 E C 2.343 178.945 176.600 0.004 0.000 1.007 1083 E CA 1.340 57.745 56.400 0.008 0.000 0.809 1083 E CB -0.084 29.626 29.700 0.015 0.000 0.749 1083 E HN 0.412 nan 8.360 nan 0.000 0.450 1084 K N 0.160 120.577 120.400 0.028 0.000 2.147 1084 K HA -0.107 4.250 4.320 0.063 0.000 0.205 1084 K C 2.174 178.832 176.600 0.097 0.000 1.049 1084 K CA 0.673 57.017 56.287 0.094 0.000 0.936 1084 K CB -0.749 31.828 32.500 0.128 0.000 0.722 1084 K HN 0.267 nan 8.250 nan 0.000 0.446 1085 C N 0.489 119.819 119.300 0.049 0.000 2.440 1085 C HA -0.042 4.455 4.460 0.063 0.000 0.278 1085 C C 2.841 177.841 174.990 0.017 0.000 1.295 1085 C CA 0.349 59.391 59.018 0.040 0.000 1.738 1085 C CB -0.606 27.145 27.740 0.018 0.000 1.987 1085 C HN 0.177 nan 8.230 nan 0.000 0.492 1086 V N 0.309 120.220 119.914 -0.004 0.000 2.358 1086 V HA -0.193 3.965 4.120 0.063 0.000 0.246 1086 V C 2.499 178.560 176.094 -0.055 0.000 1.047 1086 V CA 2.518 64.805 62.300 -0.022 0.000 1.035 1086 V CB -0.962 30.848 31.823 -0.021 0.000 0.658 1086 V HN 0.586 nan 8.190 nan 0.000 0.452 1087 T N -1.364 113.128 114.554 -0.104 0.000 2.770 1087 T HA -0.101 4.287 4.350 0.063 0.000 0.263 1087 T C 1.603 176.123 174.700 -0.300 0.000 1.039 1087 T CA 1.121 63.081 62.100 -0.234 0.000 1.142 1087 T CB -0.263 68.391 68.868 -0.358 0.000 0.868 1087 T HN 0.523 nan 8.240 nan 0.000 0.435 1088 H N 0.481 119.536 119.070 -0.026 0.000 2.539 1088 H HA 0.559 5.152 4.556 0.061 0.000 0.269 1088 H C 1.004 176.322 175.328 -0.017 0.000 0.980 1088 H CA -0.179 55.852 56.048 -0.027 0.000 1.152 1088 H CB -0.212 29.525 29.762 -0.041 0.000 1.407 1088 H HN 0.306 nan 8.280 nan 0.000 0.564 1089 A N 1.456 124.311 122.820 0.058 0.000 2.313 1089 A HA 0.326 4.684 4.320 0.063 0.000 0.261 1089 A C 0.941 178.538 177.584 0.023 0.000 1.090 1089 A CA -0.153 51.906 52.037 0.037 0.000 0.807 1089 A CB 0.376 19.387 19.000 0.018 0.000 1.055 1089 A HN 0.374 nan 8.150 nan 0.000 0.492 1090 S N 0.026 115.736 115.700 0.017 0.000 2.606 1090 S HA 0.161 4.669 4.470 0.063 0.000 0.257 1090 S C 1.226 175.828 174.600 0.004 0.000 1.327 1090 S CA 0.371 58.578 58.200 0.011 0.000 0.984 1090 S CB 0.461 63.665 63.200 0.007 0.000 0.941 1090 S HN 0.817 nan 8.310 nan 0.000 0.576 1091 R N 0.081 120.582 120.500 0.002 0.000 2.083 1091 R HA -0.112 4.266 4.340 0.063 0.000 0.237 1091 R C 2.135 178.434 176.300 -0.002 0.000 1.137 1091 R CA 2.142 58.241 56.100 -0.001 0.000 0.951 1091 R CB -1.218 29.082 30.300 -0.000 0.000 0.851 1091 R HN 0.852 nan 8.270 nan 0.000 0.434 1092 T N 0.688 115.241 114.554 -0.001 0.000 2.708 1092 T HA -0.131 4.257 4.350 0.063 0.000 0.266 1092 T C 1.498 176.196 174.700 -0.002 0.000 1.037 1092 T CA 1.731 63.830 62.100 -0.002 0.000 1.146 1092 T CB -0.187 68.679 68.868 -0.002 0.000 0.865 1092 T HN 0.437 nan 8.240 nan 0.000 0.435 1093 E N 0.677 120.876 120.200 -0.002 0.000 2.085 1093 E HA -0.143 4.244 4.350 0.063 0.000 0.194 1093 E C 2.439 179.037 176.600 -0.002 0.000 0.994 1093 E CA 0.809 57.208 56.400 -0.002 0.000 0.801 1093 E CB -0.127 29.573 29.700 0.001 0.000 0.743 1093 E HN 0.309 nan 8.360 nan 0.000 0.453 1094 R N 0.689 121.187 120.500 -0.003 0.000 2.080 1094 R HA -0.189 4.188 4.340 0.063 0.000 0.236 1094 R C 2.310 178.605 176.300 -0.007 0.000 1.137 1094 R CA 1.545 57.641 56.100 -0.008 0.000 0.943 1094 R CB -0.302 29.991 30.300 -0.011 0.000 0.846 1094 R HN 0.177 nan 8.270 nan 0.000 0.431 1095 A N 0.130 122.946 122.820 -0.006 0.000 1.940 1095 A HA -0.115 4.242 4.320 0.063 0.000 0.219 1095 A C 2.275 179.858 177.584 -0.002 0.000 1.176 1095 A CA 1.662 53.697 52.037 -0.004 0.000 0.631 1095 A CB -0.475 18.524 19.000 -0.003 0.000 0.814 1095 A HN 0.266 nan 8.150 nan 0.000 0.446 1096 V N -0.094 119.818 119.914 -0.002 0.000 2.453 1096 V HA -0.200 3.958 4.120 0.063 0.000 0.247 1096 V C 2.525 178.619 176.094 -0.000 0.000 1.048 1096 V CA 1.718 64.018 62.300 -0.001 0.000 1.049 1096 V CB -0.620 31.202 31.823 -0.002 0.000 0.672 1096 V HN 0.566 nan 8.190 nan 0.000 0.457 1097 L N -0.666 120.556 121.223 -0.002 0.000 2.046 1097 L HA -0.162 4.215 4.340 0.063 0.000 0.208 1097 L C 2.317 179.187 176.870 -0.000 0.000 1.077 1097 L CA 1.683 56.522 54.840 -0.001 0.000 0.747 1097 L CB -0.445 41.612 42.059 -0.003 0.000 0.896 1097 L HN 0.269 nan 8.230 nan 0.000 0.432 1098 I N -0.243 120.326 120.570 -0.002 0.000 2.286 1098 I HA -0.271 3.937 4.170 0.063 0.000 0.245 1098 I C 2.161 178.282 176.117 0.006 0.000 1.104 1098 I CA 1.435 62.735 61.300 -0.001 0.000 1.397 1098 I CB -0.337 37.658 38.000 -0.008 0.000 1.072 1098 I HN 0.282 nan 8.210 nan 0.000 0.417 1099 D N 1.080 121.484 120.400 0.007 0.000 2.117 1099 D HA -0.289 4.388 4.640 0.063 0.000 0.197 1099 D C 2.120 178.429 176.300 0.015 0.000 0.987 1099 D CA 1.393 55.401 54.000 0.012 0.000 0.829 1099 D CB 0.007 40.813 40.800 0.010 0.000 0.961 1099 D HN 0.350 nan 8.370 nan 0.000 0.460 1100 E N -0.418 119.789 120.200 0.010 0.000 2.130 1100 E HA -0.192 4.196 4.350 0.063 0.000 0.196 1100 E C 1.877 178.487 176.600 0.016 0.000 0.998 1100 E CA 1.193 57.600 56.400 0.011 0.000 0.806 1100 E CB 0.007 29.711 29.700 0.006 0.000 0.738 1100 E HN 0.225 nan 8.360 nan 0.000 0.459 1101 V N 0.090 120.014 119.914 0.016 0.000 2.719 1101 V HA -0.190 3.968 4.120 0.063 0.000 0.252 1101 V C 2.238 178.352 176.094 0.033 0.000 1.065 1101 V CA 1.231 63.544 62.300 0.021 0.000 1.086 1101 V CB 0.035 31.867 31.823 0.016 0.000 0.700 1101 V HN 0.546 nan 8.190 nan 0.000 0.467 1102 C N 0.186 119.507 119.300 0.034 0.000 2.492 1102 C HA -0.047 4.450 4.460 0.063 0.000 0.279 1102 C C 2.883 177.903 174.990 0.050 0.000 1.335 1102 C CA 1.347 60.394 59.018 0.048 0.000 1.734 1102 C CB -0.934 26.834 27.740 0.047 0.000 2.027 1102 C HN 0.715 nan 8.230 nan 0.000 0.496 1103 T N -2.488 112.089 114.554 0.039 0.000 3.037 1103 T HA 0.159 4.547 4.350 0.063 0.000 0.251 1103 T C 0.549 175.267 174.700 0.031 0.000 1.079 1103 T CA 0.151 62.272 62.100 0.036 0.000 1.067 1103 T CB -0.111 68.774 68.868 0.028 0.000 0.948 1103 T HN 0.434 nan 8.240 nan 0.000 0.496 1104 M N 3.823 123.441 119.600 0.029 0.000 2.146 1104 M HA 0.371 4.889 4.480 0.063 0.000 0.357 1104 M C -0.889 175.431 176.300 0.032 0.000 1.261 1104 M CA -0.768 54.547 55.300 0.026 0.000 1.106 1104 M CB 0.556 33.168 32.600 0.021 0.000 1.612 1104 M HN 0.308 nan 8.290 nan 0.000 0.470 1105 N N 2.231 120.949 118.700 0.030 0.000 2.473 1105 N HA 0.253 5.031 4.740 0.063 0.000 0.291 1105 N C -1.473 174.059 175.510 0.037 0.000 1.083 1105 N CA -0.705 52.367 53.050 0.036 0.000 0.951 1105 N CB 1.212 39.714 38.487 0.025 0.000 1.164 1105 N HN 0.499 nan 8.380 nan 0.000 0.480 1106 D N 1.308 121.740 120.400 0.052 0.000 2.514 1106 D HA 0.426 5.104 4.640 0.063 0.000 0.267 1106 D C 0.855 177.192 176.300 0.062 0.000 1.165 1106 D CA 0.420 54.448 54.000 0.048 0.000 0.958 1106 D CB -0.330 40.496 40.800 0.044 0.000 0.992 1106 D HN 0.893 nan 8.370 nan 0.000 0.506 1107 G N 3.702 112.532 108.800 0.050 0.000 2.527 1107 G HA2 -0.243 3.754 3.960 0.063 0.000 0.262 1107 G HA3 -0.243 3.754 3.960 0.063 0.000 0.262 1107 G C -1.577 173.366 174.900 0.071 0.000 1.153 1107 G CA -0.113 45.022 45.100 0.058 0.000 0.954 1107 G HN 0.430 nan 8.290 nan 0.000 0.552 1108 P HA 0.278 nan 4.420 nan 0.000 0.255 1108 P C -0.059 177.187 177.300 -0.089 0.000 1.357 1108 P CA 0.942 64.079 63.100 0.062 0.000 0.839 1108 P CB 0.011 31.772 31.700 0.101 0.000 1.356 1109 H N -2.444 116.568 119.070 -0.096 0.000 2.942 1109 H HA 0.413 5.007 4.556 0.064 0.000 0.316 1109 H C -0.451 174.835 175.328 -0.070 0.000 1.323 1109 H CA -0.637 55.306 56.048 -0.174 0.000 1.144 1109 H CB 0.756 30.321 29.762 -0.330 0.000 1.866 1109 H HN -0.261 nan 8.280 nan 0.000 0.545 1110 S N -0.441 115.304 115.700 0.074 0.000 2.617 1110 S HA 0.461 4.969 4.470 0.063 0.000 0.269 1110 S C 1.328 175.991 174.600 0.105 0.000 1.292 1110 S CA 0.035 58.287 58.200 0.086 0.000 1.010 1110 S CB 0.719 63.981 63.200 0.105 0.000 0.944 1110 S HN 0.740 nan 8.310 nan 0.000 0.536 1111 A N 3.858 126.721 122.820 0.072 0.000 1.940 1111 A HA -0.032 4.326 4.320 0.063 0.000 0.219 1111 A C 2.091 179.704 177.584 0.048 0.000 1.176 1111 A CA 1.328 53.396 52.037 0.051 0.000 0.631 1111 A CB -0.857 18.163 19.000 0.034 0.000 0.814 1111 A HN 0.851 nan 8.150 nan 0.000 0.446 1112 L N -2.088 119.174 121.223 0.065 0.000 2.083 1112 L HA -0.195 4.183 4.340 0.063 0.000 0.209 1112 L C 2.532 179.434 176.870 0.053 0.000 1.083 1112 L CA 1.740 56.614 54.840 0.056 0.000 0.752 1112 L CB -0.456 41.652 42.059 0.080 0.000 0.899 1112 L HN 0.639 nan 8.230 nan 0.000 0.433 1113 Y N 0.749 121.013 120.300 -0.059 0.000 2.128 1113 Y HA -0.321 4.268 4.550 0.065 0.000 0.284 1113 Y C 2.608 178.428 175.900 -0.134 0.000 1.154 1113 Y CA 2.348 60.370 58.100 -0.130 0.000 1.149 1113 Y CB -0.553 37.754 38.460 -0.255 0.000 0.976 1113 Y HN 0.074 nan 8.280 nan 0.000 0.505 1114 T N 0.907 115.418 114.554 -0.072 0.000 2.746 1114 T HA -0.225 4.163 4.350 0.063 0.000 0.267 1114 T C 1.929 176.504 174.700 -0.208 0.000 1.039 1114 T CA 1.993 63.988 62.100 -0.174 0.000 1.142 1114 T CB -0.309 68.524 68.868 -0.059 0.000 0.866 1114 T HN 0.365 nan 8.240 nan 0.000 0.444 1115 M N 1.149 120.673 119.600 -0.127 0.000 2.132 1115 M HA -0.015 4.503 4.480 0.063 0.000 0.263 1115 M C 2.504 178.720 176.300 -0.140 0.000 1.065 1115 M CA 1.502 56.738 55.300 -0.107 0.000 1.122 1115 M CB -0.588 31.983 32.600 -0.047 0.000 1.365 1115 M HN 0.349 nan 8.290 nan 0.000 0.411 1116 M N 0.815 120.327 119.600 -0.146 0.000 2.358 1116 M HA -0.146 4.372 4.480 0.063 0.000 0.264 1116 M C 1.330 177.523 176.300 -0.178 0.000 1.064 1116 M CA 1.651 56.872 55.300 -0.131 0.000 1.093 1116 M CB -0.899 31.648 32.600 -0.088 0.000 1.401 1116 M HN 0.161 nan 8.290 nan 0.000 0.440 1117 K N 0.316 120.524 120.400 -0.320 0.000 2.440 1117 K HA 0.293 4.651 4.320 0.063 0.000 0.206 1117 K C -0.785 175.575 176.600 -0.401 0.000 1.025 1117 K CA -0.286 55.747 56.287 -0.424 0.000 1.135 1117 K CB 0.113 32.080 32.500 -0.888 0.000 0.856 1117 K HN 0.222 nan 8.250 nan 0.000 0.502 1118 D N 1.813 122.004 120.400 -0.348 0.000 2.193 1118 D HA -0.009 4.668 4.640 0.063 0.000 0.249 1118 D C 1.128 176.990 176.300 -0.730 0.000 1.034 1118 D CA -0.568 53.162 54.000 -0.451 0.000 0.902 1118 D CB 1.535 42.173 40.800 -0.270 0.000 1.182 1118 D HN 0.252 nan 8.370 nan 0.000 0.436 1119 Q N 1.502 120.582 119.800 -1.199 0.000 2.364 1119 Q HA -0.172 4.206 4.340 0.063 0.000 0.209 1119 Q C 0.504 176.066 176.000 -0.730 0.000 0.977 1119 Q CA 1.444 56.338 55.803 -1.515 0.000 0.885 1119 Q CB -0.106 27.744 28.738 -1.480 0.000 0.941 1119 Q HN 0.684 nan 8.270 nan 0.000 0.464 1120 Y N -0.576 119.606 120.300 -0.197 0.000 2.664 1120 Y HA 0.419 4.999 4.550 0.049 0.000 0.278 1120 Y C 2.495 178.433 175.900 0.064 0.000 1.130 1120 Y CA -0.138 57.944 58.100 -0.030 0.000 1.260 1120 Y CB 0.198 38.583 38.460 -0.124 0.000 1.369 1120 Y HN 0.143 nan 8.280 nan 0.000 0.499 1121 A N 1.444 124.327 122.820 0.106 0.000 2.125 1121 A HA -0.233 4.125 4.320 0.063 0.000 0.219 1121 A C 1.656 179.255 177.584 0.025 0.000 1.156 1121 A CA 1.957 54.024 52.037 0.050 0.000 0.671 1121 A CB -1.084 17.904 19.000 -0.020 0.000 0.794 1121 A HN 0.736 nan 8.150 nan 0.000 0.459 1122 N N -1.714 116.977 118.700 -0.016 0.000 2.309 1122 N HA -0.181 4.597 4.740 0.063 0.000 0.182 1122 N C 1.255 176.689 175.510 -0.128 0.000 1.018 1122 N CA 1.642 54.632 53.050 -0.100 0.000 0.876 1122 N CB -0.696 37.692 38.487 -0.165 0.000 0.972 1122 N HN 0.495 nan 8.380 nan 0.000 0.434 1123 Y N 0.082 120.367 120.300 -0.025 0.000 2.314 1123 Y HA 0.063 4.653 4.550 0.066 0.000 0.293 1123 Y C 2.301 178.186 175.900 -0.025 0.000 1.129 1123 Y CA 0.525 58.608 58.100 -0.027 0.000 1.201 1123 Y CB -0.184 38.269 38.460 -0.012 0.000 0.999 1123 Y HN -0.018 nan 8.280 nan 0.000 0.541 1124 V N -1.167 118.826 119.914 0.131 0.000 2.307 1124 V HA -0.233 3.925 4.120 0.063 0.000 0.245 1124 V C 2.200 178.307 176.094 0.021 0.000 1.045 1124 V CA 1.501 63.839 62.300 0.062 0.000 1.024 1124 V CB -0.791 31.059 31.823 0.046 0.000 0.651 1124 V HN 0.213 nan 8.190 nan 0.000 0.449 1125 V N -0.161 119.756 119.914 0.004 0.000 2.392 1125 V HA -0.336 3.822 4.120 0.063 0.000 0.249 1125 V C 2.454 178.536 176.094 -0.021 0.000 1.059 1125 V CA 2.071 64.363 62.300 -0.013 0.000 1.051 1125 V CB -0.806 31.004 31.823 -0.023 0.000 0.658 1125 V HN 0.605 nan 8.190 nan 0.000 0.455 1126 Q N -0.526 119.256 119.800 -0.030 0.000 2.119 1126 Q HA -0.227 4.150 4.340 0.063 0.000 0.201 1126 Q C 2.350 178.337 176.000 -0.021 0.000 0.972 1126 Q CA 1.304 57.086 55.803 -0.034 0.000 0.847 1126 Q CB -0.175 28.521 28.738 -0.071 0.000 0.903 1126 Q HN 0.410 nan 8.270 nan 0.000 0.433 1127 K N 0.678 121.074 120.400 -0.008 0.000 2.057 1127 K HA -0.026 4.332 4.320 0.063 0.000 0.206 1127 K C 1.876 178.461 176.600 -0.025 0.000 1.050 1127 K CA 1.278 57.558 56.287 -0.012 0.000 0.935 1127 K CB -0.043 32.456 32.500 -0.002 0.000 0.715 1127 K HN 0.168 nan 8.250 nan 0.000 0.439 1128 M N -0.333 119.254 119.600 -0.022 0.000 2.159 1128 M HA -0.140 4.378 4.480 0.063 0.000 0.263 1128 M C 1.931 178.205 176.300 -0.042 0.000 1.063 1128 M CA 1.495 56.778 55.300 -0.028 0.000 1.110 1128 M CB -0.380 32.208 32.600 -0.021 0.000 1.374 1128 M HN 0.073 nan 8.290 nan 0.000 0.411 1129 I N 0.122 120.663 120.570 -0.048 0.000 2.252 1129 I HA -0.281 3.927 4.170 0.063 0.000 0.245 1129 I C 1.903 177.982 176.117 -0.062 0.000 1.102 1129 I CA 1.075 62.331 61.300 -0.073 0.000 1.385 1129 I CB -0.589 37.365 38.000 -0.075 0.000 1.064 1129 I HN 0.242 nan 8.210 nan 0.000 0.414 1130 D N 0.659 121.034 120.400 -0.041 0.000 2.104 1130 D HA -0.156 4.522 4.640 0.063 0.000 0.194 1130 D C 2.218 178.497 176.300 -0.034 0.000 0.994 1130 D CA 1.852 55.833 54.000 -0.032 0.000 0.830 1130 D CB -0.295 40.490 40.800 -0.024 0.000 0.959 1130 D HN 0.368 nan 8.370 nan 0.000 0.452 1131 V N -1.336 118.554 119.914 -0.039 0.000 3.235 1131 V HA 0.332 4.489 4.120 0.063 0.000 0.259 1131 V C 1.061 177.134 176.094 -0.034 0.000 1.133 1131 V CA 0.275 62.552 62.300 -0.039 0.000 1.128 1131 V CB -0.866 30.929 31.823 -0.047 0.000 0.757 1131 V HN 0.077 nan 8.190 nan 0.000 0.469 1132 A N 1.297 124.093 122.820 -0.040 0.000 2.540 1132 A HA 0.197 4.555 4.320 0.063 0.000 0.239 1132 A C 0.510 178.074 177.584 -0.034 0.000 1.061 1132 A CA 0.004 52.017 52.037 -0.040 0.000 0.758 1132 A CB -0.332 18.634 19.000 -0.057 0.000 0.991 1132 A HN 0.704 nan 8.150 nan 0.000 0.502 1133 E N 2.934 123.120 120.200 -0.023 0.000 2.408 1133 E HA 0.060 4.448 4.350 0.063 0.000 0.259 1133 E C -1.472 175.121 176.600 -0.012 0.000 1.110 1133 E CA -1.407 54.986 56.400 -0.012 0.000 0.929 1133 E CB 0.088 29.785 29.700 -0.006 0.000 0.971 1133 E HN 0.456 nan 8.360 nan 0.000 0.438 1134 P HA -0.264 nan 4.420 nan 0.000 0.216 1134 P C 1.283 178.596 177.300 0.021 0.000 1.167 1134 P CA 1.897 65.012 63.100 0.025 0.000 0.914 1134 P CB -0.056 31.666 31.700 0.036 0.000 0.793 1135 G N -0.614 108.196 108.800 0.016 0.000 2.514 1135 G HA2 -0.347 3.650 3.960 0.063 0.000 0.217 1135 G HA3 -0.347 3.650 3.960 0.063 0.000 0.217 1135 G C 1.715 176.616 174.900 0.003 0.000 1.198 1135 G CA 1.184 46.293 45.100 0.014 0.000 0.780 1135 G HN 0.337 nan 8.290 nan 0.000 0.565 1136 Q N -0.171 119.624 119.800 -0.008 0.000 2.124 1136 Q HA -0.065 4.313 4.340 0.063 0.000 0.202 1136 Q C 2.573 178.547 176.000 -0.044 0.000 0.977 1136 Q CA 1.327 57.121 55.803 -0.015 0.000 0.850 1136 Q CB -0.147 28.582 28.738 -0.015 0.000 0.901 1136 Q HN 0.525 nan 8.270 nan 0.000 0.429 1137 R N 0.461 120.916 120.500 -0.075 0.000 2.105 1137 R HA -0.195 4.183 4.340 0.063 0.000 0.239 1137 R C 2.195 178.338 176.300 -0.262 0.000 1.135 1137 R CA 1.807 57.803 56.100 -0.173 0.000 0.967 1137 R CB -0.088 30.098 30.300 -0.189 0.000 0.861 1137 R HN 0.105 nan 8.270 nan 0.000 0.442 1138 K N 0.439 120.763 120.400 -0.128 0.000 2.025 1138 K HA -0.113 4.245 4.320 0.063 0.000 0.207 1138 K C 2.023 178.645 176.600 0.036 0.000 1.049 1138 K CA 1.642 57.914 56.287 -0.025 0.000 0.933 1138 K CB -0.090 32.478 32.500 0.114 0.000 0.714 1138 K HN 0.214 nan 8.250 nan 0.000 0.438 1139 I N 0.789 121.382 120.570 0.038 0.000 2.286 1139 I HA -0.267 3.941 4.170 0.063 0.000 0.248 1139 I C 2.195 178.380 176.117 0.114 0.000 1.115 1139 I CA 0.842 62.203 61.300 0.102 0.000 1.392 1139 I CB -0.207 37.833 38.000 0.066 0.000 1.065 1139 I HN -0.012 nan 8.210 nan 0.000 0.418 1140 V N 0.460 120.388 119.914 0.024 0.000 2.295 1140 V HA -0.274 3.883 4.120 0.063 0.000 0.246 1140 V C 2.555 178.665 176.094 0.027 0.000 1.049 1140 V CA 1.560 63.868 62.300 0.013 0.000 1.024 1140 V CB -0.474 31.323 31.823 -0.043 0.000 0.648 1140 V HN 0.370 nan 8.190 nan 0.000 0.447 1141 M N -0.356 119.223 119.600 -0.034 0.000 2.159 1141 M HA -0.175 4.343 4.480 0.063 0.000 0.263 1141 M C 2.235 178.677 176.300 0.237 0.000 1.063 1141 M CA 1.973 57.295 55.300 0.038 0.000 1.110 1141 M CB -1.462 31.023 32.600 -0.192 0.000 1.374 1141 M HN 0.568 nan 8.290 nan 0.000 0.411 1142 H N 0.228 119.379 119.070 0.135 0.000 2.423 1142 H HA -0.091 4.503 4.556 0.063 0.000 0.297 1142 H C 1.870 177.249 175.328 0.086 0.000 1.075 1142 H CA 1.742 57.870 56.048 0.134 0.000 1.342 1142 H CB 0.137 29.960 29.762 0.102 0.000 1.395 1142 H HN 0.072 nan 8.280 nan 0.000 0.530 1143 K N -0.148 120.253 120.400 0.002 0.000 2.418 1143 K HA 0.133 4.490 4.320 0.063 0.000 0.195 1143 K C 1.755 178.413 176.600 0.096 0.000 1.035 1143 K CA 0.624 56.901 56.287 -0.017 0.000 1.003 1143 K CB -0.048 32.501 32.500 0.081 0.000 0.793 1143 K HN 0.535 nan 8.250 nan 0.000 0.494 1144 I N -0.188 120.447 120.570 0.108 0.000 4.139 1144 I HA 0.006 4.213 4.170 0.063 0.000 0.320 1144 I C 1.683 177.874 176.117 0.125 0.000 1.290 1144 I CA 0.043 61.454 61.300 0.186 0.000 1.253 1144 I CB 0.083 38.177 38.000 0.157 0.000 1.122 1144 I HN 0.052 nan 8.210 nan 0.000 0.421 1145 R N 2.266 122.814 120.500 0.079 0.000 2.105 1145 R HA -0.056 4.322 4.340 0.063 0.000 0.239 1145 R C -0.825 175.434 176.300 -0.068 0.000 1.135 1145 R CA 1.376 57.502 56.100 0.044 0.000 0.967 1145 R CB -2.301 28.030 30.300 0.052 0.000 0.861 1145 R HN 0.319 nan 8.270 nan 0.000 0.442 1146 P HA -0.070 nan 4.420 nan 0.000 0.236 1146 P C 0.060 177.198 177.300 -0.269 0.000 1.177 1146 P CA 1.108 64.029 63.100 -0.298 0.000 0.773 1146 P CB 0.042 31.466 31.700 -0.460 0.000 0.878 1147 H N -0.578 118.544 119.070 0.087 0.000 2.520 1147 H HA 0.294 4.888 4.556 0.063 0.000 0.284 1147 H C 1.743 177.181 175.328 0.184 0.000 1.037 1147 H CA -0.222 55.938 56.048 0.188 0.000 1.168 1147 H CB -0.176 29.803 29.762 0.363 0.000 1.497 1147 H HN 0.203 nan 8.280 nan 0.000 0.547 1148 I N 0.419 121.096 120.570 0.178 0.000 3.164 1148 I HA -0.173 4.035 4.170 0.063 0.000 0.278 1148 I C 2.294 178.486 176.117 0.126 0.000 1.320 1148 I CA 0.432 61.814 61.300 0.136 0.000 1.422 1148 I CB -0.180 37.867 38.000 0.078 0.000 1.066 1148 I HN 0.178 nan 8.210 nan 0.000 0.503 1149 A N 1.260 124.171 122.820 0.151 0.000 1.822 1149 A HA -0.156 4.201 4.320 0.063 0.000 0.214 1149 A C 2.334 180.002 177.584 0.140 0.000 1.245 1149 A CA 2.147 54.259 52.037 0.125 0.000 0.608 1149 A CB -1.205 17.872 19.000 0.129 0.000 0.896 1149 A HN 0.306 nan 8.150 nan 0.000 0.457 1150 T N 0.558 115.245 114.554 0.221 0.000 2.897 1150 T HA -0.141 4.247 4.350 0.063 0.000 0.271 1150 T C 1.714 176.544 174.700 0.216 0.000 1.084 1150 T CA 1.335 63.571 62.100 0.226 0.000 1.123 1150 T CB -0.483 68.627 68.868 0.404 0.000 0.865 1150 T HN 0.336 nan 8.240 nan 0.000 0.496 1151 L N 1.931 123.280 121.223 0.210 0.000 1.956 1151 L HA -0.108 4.270 4.340 0.063 0.000 0.216 1151 L C 2.501 179.452 176.870 0.136 0.000 1.073 1151 L CA 1.957 56.907 54.840 0.182 0.000 0.762 1151 L CB -0.663 41.481 42.059 0.141 0.000 0.889 1151 L HN 0.059 nan 8.230 nan 0.000 0.433 1152 R N -0.309 120.230 120.500 0.064 0.000 2.153 1152 R HA -0.264 4.114 4.340 0.063 0.000 0.252 1152 R C 2.246 178.509 176.300 -0.061 0.000 1.158 1152 R CA 2.166 58.271 56.100 0.008 0.000 0.975 1152 R CB -0.235 30.064 30.300 -0.002 0.000 0.871 1152 R HN 0.495 nan 8.270 nan 0.000 0.450 1153 K N -0.712 119.597 120.400 -0.151 0.000 2.074 1153 K HA -0.175 4.183 4.320 0.063 0.000 0.209 1153 K C 0.136 176.464 176.600 -0.453 0.000 1.048 1153 K CA 1.369 57.429 56.287 -0.377 0.000 0.926 1153 K CB -0.235 31.880 32.500 -0.642 0.000 0.713 1153 K HN 0.204 nan 8.250 nan 0.000 0.444 1154 Y N 0.353 120.617 120.300 -0.060 0.000 2.323 1154 Y HA 0.048 4.634 4.550 0.061 0.000 0.331 1154 Y C 1.642 177.458 175.900 -0.141 0.000 1.092 1154 Y CA -0.704 57.334 58.100 -0.104 0.000 1.150 1154 Y CB 1.116 39.560 38.460 -0.026 0.000 1.200 1154 Y HN 0.011 nan 8.280 nan 0.000 0.472 1155 T N -2.133 112.338 114.554 -0.138 0.000 3.160 1155 T HA -0.089 4.299 4.350 0.063 0.000 0.257 1155 T C 0.924 175.555 174.700 -0.116 0.000 1.147 1155 T CA 0.907 62.910 62.100 -0.160 0.000 1.064 1155 T CB -0.393 68.337 68.868 -0.231 0.000 0.949 1155 T HN 0.569 nan 8.240 nan 0.000 0.526 1156 Y N 2.203 122.528 120.300 0.043 0.000 2.231 1156 Y HA 0.349 4.931 4.550 0.054 0.000 0.294 1156 Y C 2.738 178.609 175.900 -0.049 0.000 1.120 1156 Y CA 0.313 58.394 58.100 -0.032 0.000 1.141 1156 Y CB -0.917 37.495 38.460 -0.081 0.000 1.022 1156 Y HN 0.371 nan 8.280 nan 0.000 0.523 1157 G N -0.181 108.710 108.800 0.152 0.000 3.210 1157 G HA2 -0.072 3.926 3.960 0.063 0.000 0.220 1157 G HA3 -0.072 3.926 3.960 0.063 0.000 0.220 1157 G C 1.559 176.498 174.900 0.065 0.000 1.200 1157 G CA 0.054 45.200 45.100 0.077 0.000 0.834 1157 G HN 0.288 nan 8.290 nan 0.000 0.524 1158 K N -0.262 120.172 120.400 0.057 0.000 2.021 1158 K HA -0.086 4.272 4.320 0.063 0.000 0.205 1158 K C 1.926 178.536 176.600 0.017 0.000 1.047 1158 K CA 0.386 56.687 56.287 0.022 0.000 0.943 1158 K CB -0.283 32.214 32.500 -0.005 0.000 0.725 1158 K HN 0.249 nan 8.250 nan 0.000 0.439 1159 H N 0.287 119.333 119.070 -0.040 0.000 2.518 1159 H HA -0.056 4.537 4.556 0.061 0.000 0.289 1159 H C 1.725 177.025 175.328 -0.047 0.000 1.051 1159 H CA 1.108 57.124 56.048 -0.053 0.000 1.280 1159 H CB 0.300 30.000 29.762 -0.104 0.000 1.380 1159 H HN 0.181 nan 8.280 nan 0.000 0.566 1160 I N -0.105 120.518 120.570 0.088 0.000 2.584 1160 I HA -0.166 4.042 4.170 0.063 0.000 0.255 1160 I C 2.706 178.858 176.117 0.059 0.000 1.145 1160 I CA 0.436 61.769 61.300 0.055 0.000 1.462 1160 I CB -0.441 37.575 38.000 0.026 0.000 1.102 1160 I HN 0.164 nan 8.210 nan 0.000 0.433 1161 L N 0.383 121.636 121.223 0.050 0.000 1.989 1161 L HA -0.256 4.122 4.340 0.063 0.000 0.211 1161 L C 2.650 179.548 176.870 0.046 0.000 1.071 1161 L CA 1.820 56.691 54.840 0.052 0.000 0.749 1161 L CB -0.376 41.703 42.059 0.033 0.000 0.890 1161 L HN 0.281 nan 8.230 nan 0.000 0.431 1162 A N -0.461 122.363 122.820 0.007 0.000 1.933 1162 A HA -0.282 4.076 4.320 0.063 0.000 0.218 1162 A C 2.201 179.806 177.584 0.036 0.000 1.175 1162 A CA 2.015 54.050 52.037 -0.003 0.000 0.628 1162 A CB -0.467 18.484 19.000 -0.083 0.000 0.814 1162 A HN 0.341 nan 8.150 nan 0.000 0.444 1163 K N -0.840 119.595 120.400 0.057 0.000 2.283 1163 K HA -0.017 4.340 4.320 0.063 0.000 0.202 1163 K C 1.581 178.215 176.600 0.057 0.000 1.048 1163 K CA 0.948 57.274 56.287 0.066 0.000 0.948 1163 K CB -0.267 32.278 32.500 0.075 0.000 0.742 1163 K HN 0.423 nan 8.250 nan 0.000 0.458 1164 L N 0.332 121.602 121.223 0.078 0.000 2.168 1164 L HA 0.096 4.474 4.340 0.063 0.000 0.203 1164 L C 0.897 177.869 176.870 0.170 0.000 1.078 1164 L CA 1.461 56.372 54.840 0.118 0.000 0.780 1164 L CB -0.088 42.066 42.059 0.159 0.000 0.939 1164 L HN 0.014 nan 8.230 nan 0.000 0.451 1165 E N 0.408 120.696 120.200 0.147 0.000 2.438 1165 E HA -0.075 4.313 4.350 0.063 0.000 0.192 1165 E C 1.118 177.783 176.600 0.109 0.000 1.110 1165 E CA 0.308 56.799 56.400 0.153 0.000 0.893 1165 E CB -0.044 29.718 29.700 0.104 0.000 0.990 1165 E HN 0.579 nan 8.360 nan 0.000 0.490 1166 K N -1.063 119.394 120.400 0.095 0.000 2.391 1166 K HA 0.041 4.399 4.320 0.063 0.000 0.197 1166 K C 1.390 178.030 176.600 0.066 0.000 1.087 1166 K CA -0.048 56.279 56.287 0.068 0.000 1.012 1166 K CB 0.381 32.916 32.500 0.059 0.000 0.925 1166 K HN 0.020 nan 8.250 nan 0.000 0.547 1167 Y N 0.239 120.473 120.300 -0.111 0.000 2.397 1167 Y HA 0.091 4.679 4.550 0.063 0.000 0.292 1167 Y C 0.122 175.864 175.900 -0.264 0.000 1.115 1167 Y CA 0.442 58.396 58.100 -0.242 0.000 1.208 1167 Y CB 0.385 38.593 38.460 -0.419 0.000 1.046 1167 Y HN -0.188 nan 8.280 nan 0.000 0.552 1168 Y N 0.000 120.314 120.300 0.024 0.000 2.660 1168 Y HA 0.000 4.587 4.550 0.062 0.000 0.201 1168 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 1168 Y CB 0.000 38.481 38.460 0.034 0.000 1.050 1168 Y HN 0.000 nan 8.280 nan 0.000 0.758