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 3bsb_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 3.961 3.960 0.001 0.000 0.244 828 G C 0.000 174.904 174.900 0.006 0.000 0.946 828 G CA 0.000 45.104 45.100 0.007 0.000 0.502 829 R N 0.453 120.954 120.500 0.002 0.000 3.073 829 R HA 0.761 5.102 4.340 0.001 0.000 0.290 829 R C 0.746 177.053 176.300 0.013 0.000 1.130 829 R CA 0.828 56.924 56.100 -0.006 0.000 1.186 829 R CB -0.357 29.930 30.300 -0.022 0.000 1.166 829 R HN 0.939 nan 8.270 nan 0.000 0.563 830 S N -1.665 114.049 115.700 0.023 0.000 2.638 830 S HA 0.558 5.029 4.470 0.001 0.000 0.298 830 S C 1.843 176.485 174.600 0.070 0.000 1.111 830 S CA 0.317 58.559 58.200 0.071 0.000 1.027 830 S CB 1.508 64.801 63.200 0.155 0.000 1.064 830 S HN 1.098 nan 8.310 nan 0.000 0.525 831 R N 1.598 122.148 120.500 0.084 0.000 2.097 831 R HA -0.133 4.208 4.340 0.001 0.000 0.236 831 R C 2.223 178.590 176.300 0.111 0.000 1.135 831 R CA 2.399 58.547 56.100 0.080 0.000 0.934 831 R CB -2.119 28.230 30.300 0.081 0.000 0.846 831 R HN 0.770 nan 8.270 nan 0.000 0.431 832 L N 0.121 121.423 121.223 0.131 0.000 2.051 832 L HA -0.119 4.221 4.340 0.001 0.000 0.214 832 L C 2.355 179.346 176.870 0.201 0.000 1.076 832 L CA 2.457 57.390 54.840 0.155 0.000 0.758 832 L CB -0.579 41.464 42.059 -0.028 0.000 0.890 832 L HN 0.453 nan 8.230 nan 0.000 0.433 833 L N -0.830 120.436 121.223 0.072 0.000 2.072 833 L HA -0.067 4.274 4.340 0.001 0.000 0.205 833 L C 2.436 179.313 176.870 0.011 0.000 1.079 833 L CA 1.553 56.304 54.840 -0.148 0.000 0.752 833 L CB -0.955 40.884 42.059 -0.367 0.000 0.906 833 L HN 0.269 nan 8.230 nan 0.000 0.436 834 E N 0.100 120.316 120.200 0.026 0.000 2.110 834 E HA -0.221 4.130 4.350 0.001 0.000 0.193 834 E C 1.842 178.459 176.600 0.027 0.000 0.988 834 E CA 1.257 57.667 56.400 0.017 0.000 0.804 834 E CB -0.190 29.517 29.700 0.012 0.000 0.745 834 E HN 0.523 nan 8.360 nan 0.000 0.458 835 D N -0.400 120.050 120.400 0.083 0.000 2.104 835 D HA -0.176 4.465 4.640 0.001 0.000 0.194 835 D C 1.717 178.108 176.300 0.151 0.000 0.994 835 D CA 0.846 54.910 54.000 0.107 0.000 0.830 835 D CB -0.475 40.462 40.800 0.229 0.000 0.959 835 D HN 0.215 nan 8.370 nan 0.000 0.452 836 F N 1.170 121.194 119.950 0.122 0.000 2.186 836 F HA -0.114 4.414 4.527 0.001 0.000 0.299 836 F C 2.497 178.279 175.800 -0.029 0.000 1.090 836 F CA 2.190 60.257 58.000 0.112 0.000 1.307 836 F CB -0.403 38.641 39.000 0.074 0.000 1.019 836 F HN -0.085 nan 8.300 nan 0.000 0.489 837 R N 0.643 121.020 120.500 -0.204 0.000 2.148 837 R HA -0.029 4.312 4.340 0.001 0.000 0.223 837 R C 1.524 177.640 176.300 -0.306 0.000 1.088 837 R CA 1.595 57.491 56.100 -0.340 0.000 0.985 837 R CB -1.867 28.353 30.300 -0.133 0.000 0.880 837 R HN 0.462 nan 8.270 nan 0.000 0.451 838 N N 1.161 119.740 118.700 -0.201 0.000 2.449 838 N HA -0.068 4.672 4.740 0.001 0.000 0.191 838 N C -0.048 175.342 175.510 -0.200 0.000 1.161 838 N CA 0.380 53.325 53.050 -0.174 0.000 0.863 838 N CB 0.174 38.587 38.487 -0.124 0.000 0.980 838 N HN 0.579 nan 8.380 nan 0.000 0.458 839 N N 0.782 119.324 118.700 -0.263 0.000 2.782 839 N HA -0.183 4.558 4.740 0.001 0.000 0.251 839 N C -0.161 175.240 175.510 -0.182 0.000 1.101 839 N CA 0.283 53.193 53.050 -0.233 0.000 0.764 839 N CB -0.593 37.779 38.487 -0.192 0.000 1.122 839 N HN 0.199 nan 8.380 nan 0.000 0.561 840 R N 0.079 120.443 120.500 -0.226 0.000 2.391 840 R HA 0.048 4.388 4.340 0.001 0.000 0.225 840 R C -0.518 175.406 176.300 -0.626 0.000 1.079 840 R CA 0.474 56.339 56.100 -0.392 0.000 1.147 840 R CB -0.468 29.550 30.300 -0.471 0.000 1.103 840 R HN 0.336 nan 8.270 nan 0.000 0.499 841 Y N -0.611 119.674 120.300 -0.025 0.000 2.477 841 Y HA 0.200 4.750 4.550 0.001 0.000 0.332 841 Y C -1.740 174.175 175.900 0.026 0.000 1.151 841 Y CA -2.048 56.062 58.100 0.017 0.000 1.349 841 Y CB 1.468 39.965 38.460 0.061 0.000 1.108 841 Y HN -0.052 nan 8.280 nan 0.000 0.567 842 P HA 0.020 nan 4.420 nan 0.000 0.231 842 P C 0.345 177.727 177.300 0.136 0.000 1.168 842 P CA 0.999 64.154 63.100 0.092 0.000 0.779 842 P CB 0.703 32.426 31.700 0.038 0.000 0.844 843 N N -0.197 118.597 118.700 0.157 0.000 2.598 843 N HA 0.186 4.926 4.740 0.001 0.000 0.309 843 N C -0.719 174.896 175.510 0.175 0.000 1.645 843 N CA -0.517 52.623 53.050 0.150 0.000 0.936 843 N CB -0.410 38.137 38.487 0.100 0.000 1.323 843 N HN 0.003 nan 8.380 nan 0.000 0.497 844 L N 0.869 122.229 121.223 0.228 0.000 2.380 844 L HA 0.314 4.655 4.340 0.001 0.000 0.273 844 L C 0.031 177.055 176.870 0.258 0.000 1.138 844 L CA 0.352 55.266 54.840 0.124 0.000 0.832 844 L CB 0.538 42.560 42.059 -0.060 0.000 1.124 844 L HN 0.151 nan 8.230 nan 0.000 0.454 845 Q N 3.698 123.570 119.800 0.121 0.000 2.195 845 Q HA 0.292 4.633 4.340 0.001 0.000 0.250 845 Q C 0.878 176.935 176.000 0.095 0.000 0.988 845 Q CA -0.674 55.198 55.803 0.114 0.000 0.911 845 Q CB 1.541 30.293 28.738 0.023 0.000 1.258 845 Q HN 0.758 nan 8.270 nan 0.000 0.475 846 L N 0.368 121.599 121.223 0.014 0.000 1.988 846 L HA -0.178 4.163 4.340 0.001 0.000 0.207 846 L C 2.280 179.112 176.870 -0.063 0.000 1.071 846 L CA 1.228 56.049 54.840 -0.032 0.000 0.744 846 L CB -0.270 41.744 42.059 -0.076 0.000 0.893 846 L HN 0.602 nan 8.230 nan 0.000 0.433 847 R N 0.100 120.570 120.500 -0.050 0.000 2.204 847 R HA -0.230 4.111 4.340 0.001 0.000 0.253 847 R C 1.963 178.216 176.300 -0.077 0.000 1.172 847 R CA 1.554 57.625 56.100 -0.049 0.000 0.994 847 R CB -0.151 30.129 30.300 -0.034 0.000 0.874 847 R HN 0.445 nan 8.270 nan 0.000 0.462 848 E N -0.527 119.606 120.200 -0.112 0.000 2.385 848 E HA -0.031 4.319 4.350 0.001 0.000 0.194 848 E C 1.068 177.497 176.600 -0.285 0.000 1.013 848 E CA 0.714 57.009 56.400 -0.175 0.000 0.866 848 E CB 0.214 29.799 29.700 -0.192 0.000 0.832 848 E HN 0.543 nan 8.360 nan 0.000 0.500 849 I N -2.426 117.942 120.570 -0.336 0.000 3.891 849 I HA 0.360 4.530 4.170 0.001 0.000 0.331 849 I C 0.573 176.564 176.117 -0.211 0.000 1.406 849 I CA -0.686 60.308 61.300 -0.510 0.000 1.139 849 I CB 0.245 37.620 38.000 -1.041 0.000 1.056 849 I HN -0.257 nan 8.210 nan 0.000 0.399 850 A N 1.591 124.352 122.820 -0.099 0.000 2.540 850 A HA 0.410 4.730 4.320 0.001 0.000 0.239 850 A C 1.565 179.215 177.584 0.111 0.000 1.061 850 A CA 0.808 52.841 52.037 -0.007 0.000 0.758 850 A CB -0.519 18.472 19.000 -0.015 0.000 0.991 850 A HN 1.229 nan 8.150 nan 0.000 0.502 851 G N 1.123 109.962 108.800 0.065 0.000 2.176 851 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 851 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 851 G C 0.329 175.175 174.900 -0.091 0.000 0.979 851 G CA 0.681 45.788 45.100 0.012 0.000 0.641 851 G HN 1.158 nan 8.290 nan 0.000 0.530 852 H N -0.910 118.148 119.070 -0.021 0.000 3.182 852 H HA 0.219 4.775 4.556 0.001 0.000 0.254 852 H C 1.969 177.349 175.328 0.087 0.000 1.197 852 H CA -0.225 55.862 56.048 0.065 0.000 1.061 852 H CB 0.337 30.178 29.762 0.132 0.000 1.722 852 H HN 0.275 nan 8.280 nan 0.000 0.662 853 I N 0.737 121.365 120.570 0.097 0.000 2.264 853 I HA -0.256 3.914 4.170 0.001 0.000 0.248 853 I C 2.422 178.603 176.117 0.107 0.000 1.111 853 I CA 1.357 62.697 61.300 0.067 0.000 1.382 853 I CB -0.410 37.599 38.000 0.016 0.000 1.060 853 I HN 0.249 nan 8.210 nan 0.000 0.418 854 M N 0.996 120.637 119.600 0.069 0.000 2.099 854 M HA -0.219 4.262 4.480 0.001 0.000 0.262 854 M C 2.256 178.607 176.300 0.084 0.000 1.067 854 M CA 1.887 57.215 55.300 0.047 0.000 1.124 854 M CB -0.476 32.125 32.600 0.001 0.000 1.353 854 M HN 0.363 nan 8.290 nan 0.000 0.410 855 E N -1.221 119.050 120.200 0.119 0.000 2.072 855 E HA -0.202 4.149 4.350 0.001 0.000 0.191 855 E C 1.803 178.465 176.600 0.104 0.000 0.985 855 E CA 1.387 57.848 56.400 0.102 0.000 0.801 855 E CB -0.642 29.122 29.700 0.105 0.000 0.750 855 E HN 0.465 nan 8.360 nan 0.000 0.452 856 F N 1.589 121.541 119.950 0.004 0.000 2.234 856 F HA -0.065 4.462 4.527 0.001 0.000 0.299 856 F C 2.591 178.395 175.800 0.006 0.000 1.087 856 F CA 1.303 59.280 58.000 -0.038 0.000 1.340 856 F CB -0.217 38.723 39.000 -0.101 0.000 1.031 856 F HN 0.026 nan 8.300 nan 0.000 0.500 857 S N -0.765 115.058 115.700 0.205 0.000 2.419 857 S HA -0.189 4.282 4.470 0.001 0.000 0.233 857 S C 1.658 176.347 174.600 0.147 0.000 1.016 857 S CA 1.024 59.317 58.200 0.155 0.000 0.974 857 S CB -0.310 62.960 63.200 0.117 0.000 0.786 857 S HN 0.489 nan 8.310 nan 0.000 0.492 858 Q N 0.290 120.163 119.800 0.123 0.000 2.280 858 Q HA 0.178 4.518 4.340 0.001 0.000 0.201 858 Q C -0.244 175.887 176.000 0.219 0.000 0.890 858 Q CA -0.044 55.854 55.803 0.159 0.000 0.947 858 Q CB 0.243 29.032 28.738 0.086 0.000 1.081 858 Q HN 0.436 nan 8.270 nan 0.000 0.502 859 D N -0.157 120.279 120.400 0.061 0.000 2.193 859 D HA 0.001 4.641 4.640 0.001 0.000 0.249 859 D C 0.779 176.817 176.300 -0.436 0.000 1.034 859 D CA -0.223 53.709 54.000 -0.112 0.000 0.902 859 D CB 1.297 42.001 40.800 -0.161 0.000 1.182 859 D HN -0.108 nan 8.370 nan 0.000 0.436 860 Q N 1.273 120.517 119.800 -0.927 0.000 2.079 860 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 860 Q C 1.081 176.615 176.000 -0.777 0.000 0.974 860 Q CA 1.358 56.253 55.803 -1.512 0.000 0.840 860 Q CB 0.120 27.939 28.738 -1.533 0.000 0.898 860 Q HN 0.647 nan 8.270 nan 0.000 0.430 861 H N -1.507 117.452 119.070 -0.185 0.000 2.384 861 H HA 0.067 4.623 4.556 0.001 0.000 0.300 861 H C 2.022 177.543 175.328 0.321 0.000 1.057 861 H CA 1.096 57.196 56.048 0.087 0.000 1.370 861 H CB -0.431 29.400 29.762 0.115 0.000 1.417 861 H HN 0.446 nan 8.280 nan 0.000 0.527 862 G N 0.545 109.523 108.800 0.297 0.000 2.446 862 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 862 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 862 G C 2.072 177.133 174.900 0.269 0.000 1.168 862 G CA 1.355 46.559 45.100 0.172 0.000 0.771 862 G HN 0.435 nan 8.290 nan 0.000 0.551 863 S N -0.019 115.755 115.700 0.124 0.000 2.356 863 S HA -0.091 4.380 4.470 0.001 0.000 0.223 863 S C 2.474 177.130 174.600 0.093 0.000 1.032 863 S CA 1.451 59.721 58.200 0.117 0.000 1.005 863 S CB -0.243 63.014 63.200 0.095 0.000 0.867 863 S HN 0.442 nan 8.310 nan 0.000 0.449 864 R N -0.525 120.010 120.500 0.058 0.000 2.080 864 R HA -0.093 4.248 4.340 0.001 0.000 0.236 864 R C 2.132 178.500 176.300 0.112 0.000 1.137 864 R CA 1.894 58.020 56.100 0.043 0.000 0.943 864 R CB -0.782 29.544 30.300 0.043 0.000 0.846 864 R HN 0.557 nan 8.270 nan 0.000 0.431 865 F N 1.574 121.596 119.950 0.121 0.000 2.063 865 F HA -0.300 4.228 4.527 0.001 0.000 0.298 865 F C 2.039 177.845 175.800 0.009 0.000 1.105 865 F CA 1.727 59.803 58.000 0.125 0.000 1.215 865 F CB -0.384 38.727 39.000 0.185 0.000 0.972 865 F HN -0.047 nan 8.300 nan 0.000 0.483 866 I N 0.069 120.647 120.570 0.014 0.000 2.208 866 I HA -0.355 3.815 4.170 0.001 0.000 0.245 866 I C 2.474 178.481 176.117 -0.184 0.000 1.097 866 I CA 1.692 62.917 61.300 -0.125 0.000 1.363 866 I CB -0.600 37.433 38.000 0.054 0.000 1.051 866 I HN 0.347 nan 8.210 nan 0.000 0.413 867 Q N 0.203 119.936 119.800 -0.112 0.000 2.135 867 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 867 Q C 2.299 178.170 176.000 -0.215 0.000 0.981 867 Q CA 1.425 57.141 55.803 -0.145 0.000 0.856 867 Q CB -0.073 28.606 28.738 -0.097 0.000 0.902 867 Q HN 0.536 nan 8.270 nan 0.000 0.425 868 L N 0.034 121.126 121.223 -0.219 0.000 2.209 868 L HA -0.096 4.245 4.340 0.001 0.000 0.207 868 L C 2.203 178.903 176.870 -0.283 0.000 1.094 868 L CA 0.567 55.273 54.840 -0.224 0.000 0.790 868 L CB -0.128 41.834 42.059 -0.161 0.000 0.932 868 L HN 0.007 nan 8.230 nan 0.000 0.447 869 K N 0.335 120.492 120.400 -0.404 0.000 2.148 869 K HA -0.035 4.285 4.320 0.001 0.000 0.204 869 K C 2.053 178.482 176.600 -0.285 0.000 1.050 869 K CA 1.099 57.146 56.287 -0.401 0.000 0.942 869 K CB -0.249 31.884 32.500 -0.612 0.000 0.724 869 K HN 0.308 nan 8.250 nan 0.000 0.446 870 L N 0.641 121.690 121.223 -0.288 0.000 2.156 870 L HA -0.125 4.216 4.340 0.001 0.000 0.208 870 L C 2.189 178.871 176.870 -0.314 0.000 1.095 870 L CA 0.771 55.442 54.840 -0.281 0.000 0.770 870 L CB -0.182 41.674 42.059 -0.339 0.000 0.914 870 L HN 0.058 nan 8.230 nan 0.000 0.439 871 E N 0.427 120.424 120.200 -0.337 0.000 2.265 871 E HA -0.142 4.208 4.350 0.001 0.000 0.196 871 E C 0.832 177.301 176.600 -0.218 0.000 0.996 871 E CA 0.962 57.141 56.400 -0.368 0.000 0.832 871 E CB 0.243 29.748 29.700 -0.324 0.000 0.756 871 E HN 0.097 nan 8.360 nan 0.000 0.491 872 R N -0.676 119.724 120.500 -0.166 0.000 2.688 872 R HA 0.446 4.787 4.340 0.001 0.000 0.396 872 R C -0.778 175.468 176.300 -0.090 0.000 1.081 872 R CA 0.072 56.112 56.100 -0.099 0.000 1.093 872 R CB 0.522 30.774 30.300 -0.081 0.000 1.338 872 R HN 0.006 nan 8.270 nan 0.000 0.613 873 A N 0.571 123.329 122.820 -0.102 0.000 2.311 873 A HA 0.601 4.921 4.320 0.001 0.000 0.334 873 A C 0.587 178.144 177.584 -0.047 0.000 1.139 873 A CA -0.380 51.609 52.037 -0.079 0.000 0.830 873 A CB 0.816 19.757 19.000 -0.098 0.000 1.234 873 A HN 0.259 nan 8.150 nan 0.000 0.483 874 T N -0.621 113.915 114.554 -0.030 0.000 2.802 874 T HA 0.299 4.650 4.350 0.001 0.000 0.305 874 T C -1.856 172.842 174.700 -0.003 0.000 1.053 874 T CA -0.633 61.459 62.100 -0.013 0.000 1.058 874 T CB 0.316 69.179 68.868 -0.009 0.000 0.988 874 T HN 0.292 nan 8.240 nan 0.000 0.539 875 P HA -0.005 nan 4.420 nan 0.000 0.213 875 P C 1.836 179.150 177.300 0.024 0.000 1.170 875 P CA 1.704 64.812 63.100 0.013 0.000 0.893 875 P CB -0.422 31.281 31.700 0.006 0.000 0.784 876 A N -0.042 122.787 122.820 0.015 0.000 1.917 876 A HA -0.297 4.023 4.320 0.001 0.000 0.219 876 A C 2.153 179.755 177.584 0.030 0.000 1.182 876 A CA 2.034 54.083 52.037 0.019 0.000 0.633 876 A CB -1.403 17.603 19.000 0.010 0.000 0.819 876 A HN 0.206 nan 8.150 nan 0.000 0.448 877 E N -0.673 119.540 120.200 0.021 0.000 2.051 877 E HA -0.193 4.157 4.350 0.001 0.000 0.192 877 E C 2.353 178.987 176.600 0.058 0.000 0.991 877 E CA 1.168 57.581 56.400 0.020 0.000 0.799 877 E CB -0.195 29.501 29.700 -0.007 0.000 0.748 877 E HN 0.545 nan 8.360 nan 0.000 0.449 878 R N 0.568 121.114 120.500 0.076 0.000 2.120 878 R HA -0.179 4.162 4.340 0.001 0.000 0.234 878 R C 2.374 178.849 176.300 0.291 0.000 1.123 878 R CA 1.236 57.446 56.100 0.183 0.000 0.975 878 R CB -0.305 30.076 30.300 0.135 0.000 0.866 878 R HN 0.120 nan 8.270 nan 0.000 0.446 879 Q N 1.549 121.451 119.800 0.169 0.000 2.084 879 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 879 Q C 1.996 178.080 176.000 0.140 0.000 0.978 879 Q CA 1.297 57.187 55.803 0.145 0.000 0.844 879 Q CB -0.362 28.415 28.738 0.066 0.000 0.898 879 Q HN 0.387 nan 8.270 nan 0.000 0.426 880 L N -0.679 120.600 121.223 0.093 0.000 2.042 880 L HA -0.190 4.150 4.340 0.001 0.000 0.210 880 L C 1.956 178.860 176.870 0.056 0.000 1.076 880 L CA 1.447 56.321 54.840 0.056 0.000 0.749 880 L CB -0.265 41.813 42.059 0.032 0.000 0.893 880 L HN 0.194 nan 8.230 nan 0.000 0.432 881 V N -0.550 119.427 119.914 0.104 0.000 2.307 881 V HA -0.313 3.807 4.120 0.001 0.000 0.245 881 V C 2.200 178.312 176.094 0.029 0.000 1.045 881 V CA 2.012 64.375 62.300 0.106 0.000 1.024 881 V CB -0.723 31.229 31.823 0.216 0.000 0.651 881 V HN 0.486 nan 8.190 nan 0.000 0.449 882 F N 1.737 121.607 119.950 -0.133 0.000 2.154 882 F HA -0.266 4.261 4.527 0.001 0.000 0.301 882 F C 2.150 177.769 175.800 -0.301 0.000 1.087 882 F CA 2.320 60.010 58.000 -0.516 0.000 1.274 882 F CB -0.450 38.186 39.000 -0.606 0.000 1.009 882 F HN 0.258 nan 8.300 nan 0.000 0.485 883 N N -0.066 118.560 118.700 -0.123 0.000 2.104 883 N HA -0.207 4.534 4.740 0.001 0.000 0.190 883 N C 1.430 176.813 175.510 -0.212 0.000 1.024 883 N CA 1.494 54.458 53.050 -0.142 0.000 0.853 883 N CB -0.279 38.193 38.487 -0.026 0.000 1.008 883 N HN 0.450 nan 8.380 nan 0.000 0.424 884 E N 0.171 120.271 120.200 -0.166 0.000 2.482 884 E HA -0.077 4.274 4.350 0.001 0.000 0.196 884 E C 1.088 177.582 176.600 -0.178 0.000 1.047 884 E CA 0.505 56.824 56.400 -0.135 0.000 0.869 884 E CB 0.143 29.801 29.700 -0.070 0.000 0.836 884 E HN 0.579 nan 8.360 nan 0.000 0.520 885 I N -2.948 117.439 120.570 -0.305 0.000 4.139 885 I HA 0.089 4.259 4.170 0.001 0.000 0.335 885 I C 1.542 177.409 176.117 -0.417 0.000 1.327 885 I CA -0.010 61.106 61.300 -0.306 0.000 1.112 885 I CB 0.124 37.959 38.000 -0.276 0.000 1.058 885 I HN -0.087 nan 8.210 nan 0.000 0.396 886 L N 1.102 121.987 121.223 -0.564 0.000 1.988 886 L HA -0.096 4.244 4.340 0.001 0.000 0.207 886 L C 2.525 179.245 176.870 -0.251 0.000 1.071 886 L CA 2.022 56.539 54.840 -0.538 0.000 0.744 886 L CB -0.785 40.928 42.059 -0.576 0.000 0.893 886 L HN 0.254 nan 8.230 nan 0.000 0.433 887 Q N 0.277 119.969 119.800 -0.179 0.000 2.030 887 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 887 Q C 1.796 177.758 176.000 -0.062 0.000 0.986 887 Q CA 1.826 57.572 55.803 -0.095 0.000 0.843 887 Q CB -0.975 27.717 28.738 -0.077 0.000 0.904 887 Q HN 0.625 nan 8.270 nan 0.000 0.420 888 A N 0.354 123.132 122.820 -0.069 0.000 2.579 888 A HA 0.484 4.805 4.320 0.001 0.000 0.273 888 A C 1.743 179.305 177.584 -0.036 0.000 1.363 888 A CA 0.654 52.672 52.037 -0.032 0.000 0.953 888 A CB -0.393 18.588 19.000 -0.032 0.000 1.034 888 A HN 0.275 nan 8.150 nan 0.000 0.536 889 A N -0.460 122.326 122.820 -0.057 0.000 1.908 889 A HA -0.203 4.118 4.320 0.001 0.000 0.218 889 A C 1.904 179.481 177.584 -0.012 0.000 1.181 889 A CA 1.783 53.781 52.037 -0.066 0.000 0.627 889 A CB -0.772 18.173 19.000 -0.092 0.000 0.818 889 A HN 0.828 nan 8.150 nan 0.000 0.445 890 Y N 0.258 120.508 120.300 -0.083 0.000 2.274 890 Y HA -0.247 4.303 4.550 0.001 0.000 0.290 890 Y C 2.516 178.360 175.900 -0.094 0.000 1.145 890 Y CA 2.264 60.298 58.100 -0.110 0.000 1.203 890 Y CB -0.304 38.025 38.460 -0.218 0.000 0.984 890 Y HN 0.515 nan 8.280 nan 0.000 0.533 891 Q N -0.093 119.665 119.800 -0.069 0.000 2.119 891 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 891 Q C 2.019 177.927 176.000 -0.153 0.000 0.972 891 Q CA 1.806 57.545 55.803 -0.108 0.000 0.847 891 Q CB -0.151 28.576 28.738 -0.018 0.000 0.903 891 Q HN 0.622 nan 8.270 nan 0.000 0.433 892 L N -0.329 120.823 121.223 -0.117 0.000 2.131 892 L HA -0.104 4.236 4.340 0.001 0.000 0.206 892 L C 2.549 179.342 176.870 -0.128 0.000 1.087 892 L CA 0.623 55.407 54.840 -0.093 0.000 0.767 892 L CB -0.315 41.716 42.059 -0.046 0.000 0.917 892 L HN 0.298 nan 8.230 nan 0.000 0.441 893 M N -0.062 119.441 119.600 -0.162 0.000 2.195 893 M HA -0.156 4.324 4.480 0.001 0.000 0.260 893 M C 1.618 177.804 176.300 -0.190 0.000 1.066 893 M CA 1.511 56.719 55.300 -0.153 0.000 1.089 893 M CB -0.205 32.301 32.600 -0.157 0.000 1.377 893 M HN 0.297 nan 8.290 nan 0.000 0.411 894 V N -3.721 116.016 119.914 -0.294 0.000 3.271 894 V HA 0.226 4.346 4.120 0.001 0.000 0.327 894 V C 0.085 176.128 176.094 -0.085 0.000 1.389 894 V CA -0.486 61.703 62.300 -0.184 0.000 1.156 894 V CB -0.526 31.107 31.823 -0.317 0.000 1.103 894 V HN 0.147 nan 8.190 nan 0.000 0.453 895 D N 0.154 120.451 120.400 -0.172 0.000 2.175 895 D HA 0.210 4.851 4.640 0.001 0.000 0.248 895 D C 1.071 176.999 176.300 -0.620 0.000 1.047 895 D CA -0.038 53.798 54.000 -0.274 0.000 0.883 895 D CB 2.911 43.605 40.800 -0.178 0.000 1.180 895 D HN 0.008 nan 8.370 nan 0.000 0.438 896 V N 4.346 123.659 119.914 -1.002 0.000 2.469 896 V HA -0.205 3.915 4.120 0.001 0.000 0.251 896 V C 1.185 176.700 176.094 -0.965 0.000 1.064 896 V CA 1.732 63.049 62.300 -1.639 0.000 1.066 896 V CB -0.479 30.506 31.823 -1.397 0.000 0.667 896 V HN 0.597 nan 8.190 nan 0.000 0.461 897 F N -0.268 119.534 119.950 -0.247 0.000 2.602 897 F HA 0.351 4.878 4.527 0.001 0.000 0.284 897 F C 2.297 178.121 175.800 0.040 0.000 1.111 897 F CA 0.478 58.462 58.000 -0.027 0.000 1.405 897 F CB -0.360 38.618 39.000 -0.036 0.000 1.121 897 F HN 0.190 nan 8.300 nan 0.000 0.603 898 G N 0.659 109.522 108.800 0.103 0.000 2.776 898 G HA2 -0.233 3.728 3.960 0.001 0.000 0.209 898 G HA3 -0.233 3.728 3.960 0.001 0.000 0.209 898 G C 1.037 175.956 174.900 0.032 0.000 1.145 898 G CA 0.722 45.871 45.100 0.081 0.000 0.791 898 G HN 0.473 nan 8.290 nan 0.000 0.530 899 N N -1.338 117.318 118.700 -0.075 0.000 2.521 899 N HA 0.003 4.743 4.740 0.001 0.000 0.188 899 N C 1.311 176.725 175.510 -0.159 0.000 1.146 899 N CA 0.366 53.330 53.050 -0.144 0.000 0.893 899 N CB -0.327 38.022 38.487 -0.230 0.000 0.975 899 N HN 0.429 nan 8.380 nan 0.000 0.451 900 Y N -0.563 119.773 120.300 0.060 0.000 2.343 900 Y HA 0.164 4.714 4.550 0.001 0.000 0.294 900 Y C 2.204 178.143 175.900 0.064 0.000 1.122 900 Y CA 0.261 58.401 58.100 0.066 0.000 1.173 900 Y CB 0.156 38.651 38.460 0.059 0.000 1.077 900 Y HN -0.022 nan 8.280 nan 0.000 0.542 901 V N -0.093 119.955 119.914 0.224 0.000 2.295 901 V HA -0.302 3.819 4.120 0.001 0.000 0.246 901 V C 2.026 178.264 176.094 0.240 0.000 1.049 901 V CA 1.766 64.177 62.300 0.184 0.000 1.024 901 V CB -0.613 31.318 31.823 0.180 0.000 0.648 901 V HN 0.283 nan 8.190 nan 0.000 0.447 902 I N -0.140 120.550 120.570 0.200 0.000 2.226 902 I HA -0.271 3.899 4.170 0.001 0.000 0.245 902 I C 2.631 178.882 176.117 0.224 0.000 1.100 902 I CA 1.562 62.981 61.300 0.198 0.000 1.374 902 I CB -0.633 37.429 38.000 0.104 0.000 1.057 902 I HN 0.350 nan 8.210 nan 0.000 0.413 903 Q N -0.050 119.888 119.800 0.230 0.000 2.077 903 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 903 Q C 2.266 178.394 176.000 0.214 0.000 0.989 903 Q CA 1.566 57.541 55.803 0.288 0.000 0.853 903 Q CB -0.278 28.586 28.738 0.211 0.000 0.907 903 Q HN 0.274 nan 8.270 nan 0.000 0.418 904 K N 0.423 120.872 120.400 0.083 0.000 2.074 904 K HA -0.154 4.167 4.320 0.001 0.000 0.209 904 K C 1.587 178.086 176.600 -0.168 0.000 1.048 904 K CA 1.388 57.609 56.287 -0.110 0.000 0.926 904 K CB -0.341 31.980 32.500 -0.298 0.000 0.713 904 K HN 0.124 nan 8.250 nan 0.000 0.444 905 F N -1.193 118.767 119.950 0.017 0.000 2.365 905 F HA -0.031 4.496 4.527 0.001 0.000 0.300 905 F C 1.653 177.417 175.800 -0.061 0.000 1.090 905 F CA 0.858 58.839 58.000 -0.033 0.000 1.408 905 F CB -0.218 38.770 39.000 -0.020 0.000 1.060 905 F HN -0.002 nan 8.300 nan 0.000 0.534 906 F N -0.320 119.726 119.950 0.161 0.000 2.512 906 F HA -0.059 4.469 4.527 0.001 0.000 0.296 906 F C 2.232 177.859 175.800 -0.287 0.000 1.110 906 F CA 0.478 58.519 58.000 0.069 0.000 1.446 906 F CB -0.001 39.104 39.000 0.174 0.000 1.092 906 F HN -0.079 nan 8.300 nan 0.000 0.554 907 E N -0.605 119.525 120.200 -0.117 0.000 2.075 907 E HA -0.034 4.317 4.350 0.001 0.000 0.190 907 E C 0.915 177.362 176.600 -0.255 0.000 0.969 907 E CA 0.979 57.102 56.400 -0.462 0.000 0.815 907 E CB 0.034 29.783 29.700 0.081 0.000 0.776 907 E HN 0.334 nan 8.360 nan 0.000 0.457 908 F N 0.074 119.857 119.950 -0.279 0.000 2.688 908 F HA 0.307 4.834 4.527 0.001 0.000 0.310 908 F C 1.041 176.746 175.800 -0.157 0.000 1.098 908 F CA -0.427 57.449 58.000 -0.207 0.000 1.228 908 F CB 0.560 39.440 39.000 -0.201 0.000 1.042 908 F HN -0.170 nan 8.300 nan 0.000 0.557 909 G N 0.339 109.170 108.800 0.051 0.000 2.537 909 G HA2 0.385 4.346 3.960 0.001 0.000 0.273 909 G HA3 0.385 4.346 3.960 0.001 0.000 0.273 909 G C 0.074 174.982 174.900 0.013 0.000 1.189 909 G CA -0.313 44.828 45.100 0.069 0.000 0.881 909 G HN 0.202 nan 8.290 nan 0.000 0.535 910 S N 0.375 116.058 115.700 -0.028 0.000 2.584 910 S HA 0.062 4.532 4.470 0.001 0.000 0.270 910 S C 1.535 176.107 174.600 -0.046 0.000 1.346 910 S CA -0.444 57.727 58.200 -0.049 0.000 1.018 910 S CB 1.171 64.321 63.200 -0.083 0.000 0.899 910 S HN 0.681 nan 8.310 nan 0.000 0.542 911 L N 1.428 122.640 121.223 -0.018 0.000 1.997 911 L HA -0.137 4.204 4.340 0.001 0.000 0.216 911 L C 2.255 179.118 176.870 -0.013 0.000 1.074 911 L CA 2.218 57.064 54.840 0.010 0.000 0.763 911 L CB -1.506 40.562 42.059 0.016 0.000 0.890 911 L HN 0.846 nan 8.230 nan 0.000 0.434 912 E N -0.332 119.836 120.200 -0.054 0.000 2.058 912 E HA -0.270 4.081 4.350 0.001 0.000 0.194 912 E C 2.203 178.717 176.600 -0.144 0.000 0.997 912 E CA 1.793 58.149 56.400 -0.073 0.000 0.801 912 E CB -0.482 29.167 29.700 -0.085 0.000 0.746 912 E HN 0.650 nan 8.360 nan 0.000 0.450 913 Q N 0.353 119.958 119.800 -0.325 0.000 2.181 913 Q HA -0.130 4.210 4.340 0.001 0.000 0.205 913 Q C 1.990 177.849 176.000 -0.234 0.000 0.980 913 Q CA 1.287 56.678 55.803 -0.688 0.000 0.862 913 Q CB -0.092 28.017 28.738 -1.047 0.000 0.905 913 Q HN 0.219 nan 8.270 nan 0.000 0.429 914 K N 0.266 120.623 120.400 -0.071 0.000 2.062 914 K HA -0.046 4.275 4.320 0.001 0.000 0.205 914 K C 2.020 178.735 176.600 0.192 0.000 1.051 914 K CA 0.753 57.104 56.287 0.106 0.000 0.941 914 K CB 0.034 32.692 32.500 0.263 0.000 0.719 914 K HN 0.166 nan 8.250 nan 0.000 0.440 915 L N 0.441 121.736 121.223 0.121 0.000 2.141 915 L HA -0.145 4.195 4.340 0.001 0.000 0.209 915 L C 2.534 179.477 176.870 0.122 0.000 1.094 915 L CA 0.931 55.844 54.840 0.122 0.000 0.763 915 L CB -0.545 41.559 42.059 0.075 0.000 0.908 915 L HN 0.195 nan 8.230 nan 0.000 0.437 916 A N 0.236 123.124 122.820 0.113 0.000 1.873 916 A HA -0.125 4.196 4.320 0.001 0.000 0.215 916 A C 2.252 179.927 177.584 0.151 0.000 1.186 916 A CA 1.191 53.313 52.037 0.142 0.000 0.616 916 A CB -0.584 18.549 19.000 0.222 0.000 0.823 916 A HN 0.321 nan 8.150 nan 0.000 0.442 917 L N -0.769 120.547 121.223 0.155 0.000 2.046 917 L HA -0.189 4.152 4.340 0.001 0.000 0.208 917 L C 3.097 180.113 176.870 0.243 0.000 1.077 917 L CA 1.058 55.964 54.840 0.109 0.000 0.747 917 L CB -0.575 41.384 42.059 -0.166 0.000 0.896 917 L HN 0.453 nan 8.230 nan 0.000 0.432 918 A N -0.131 122.878 122.820 0.314 0.000 1.972 918 A HA -0.256 4.064 4.320 0.001 0.000 0.219 918 A C 2.160 179.857 177.584 0.188 0.000 1.169 918 A CA 1.897 54.112 52.037 0.297 0.000 0.635 918 A CB -0.408 18.745 19.000 0.255 0.000 0.810 918 A HN 0.388 nan 8.150 nan 0.000 0.446 919 E N -0.174 120.115 120.200 0.150 0.000 2.150 919 E HA -0.116 4.234 4.350 0.001 0.000 0.193 919 E C 1.975 178.641 176.600 0.111 0.000 0.985 919 E CA 0.882 57.345 56.400 0.106 0.000 0.814 919 E CB -0.059 29.691 29.700 0.083 0.000 0.752 919 E HN 0.346 nan 8.360 nan 0.000 0.466 920 R N -0.128 120.453 120.500 0.134 0.000 2.276 920 R HA 0.101 4.442 4.340 0.001 0.000 0.203 920 R C 2.002 178.448 176.300 0.245 0.000 1.017 920 R CA 0.477 56.667 56.100 0.151 0.000 1.010 920 R CB -0.251 30.118 30.300 0.114 0.000 0.900 920 R HN 0.373 nan 8.270 nan 0.000 0.469 921 I N 0.113 120.825 120.570 0.238 0.000 2.703 921 I HA -0.043 4.127 4.170 0.001 0.000 0.259 921 I C 0.695 176.929 176.117 0.195 0.000 1.151 921 I CA 0.063 61.528 61.300 0.275 0.000 1.470 921 I CB 0.037 38.185 38.000 0.246 0.000 1.112 921 I HN -0.098 nan 8.210 nan 0.000 0.437 922 R N 1.453 122.018 120.500 0.108 0.000 2.501 922 R HA -0.019 4.322 4.340 0.001 0.000 0.319 922 R C 1.069 177.296 176.300 -0.121 0.000 0.913 922 R CA 1.121 57.228 56.100 0.012 0.000 1.104 922 R CB -0.173 30.131 30.300 0.007 0.000 0.901 922 R HN 0.530 nan 8.270 nan 0.000 0.407 923 G N 2.395 111.101 108.800 -0.157 0.000 2.175 923 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 923 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 923 G C 0.395 175.024 174.900 -0.452 0.000 0.982 923 G CA 0.003 44.913 45.100 -0.317 0.000 0.641 923 G HN 0.755 nan 8.290 nan 0.000 0.527 924 H N -0.747 118.321 119.070 -0.002 0.000 3.058 924 H HA 0.326 4.882 4.556 0.001 0.000 0.266 924 H C 2.411 177.782 175.328 0.072 0.000 1.135 924 H CA 0.525 56.590 56.048 0.029 0.000 1.174 924 H CB 0.254 30.067 29.762 0.085 0.000 1.581 924 H HN 0.241 nan 8.280 nan 0.000 0.553 925 V N 1.624 121.613 119.914 0.124 0.000 2.250 925 V HA -0.315 3.806 4.120 0.001 0.000 0.253 925 V C 2.585 178.719 176.094 0.068 0.000 1.065 925 V CA 2.154 64.510 62.300 0.093 0.000 1.039 925 V CB -0.611 31.242 31.823 0.050 0.000 0.647 925 V HN 0.236 nan 8.190 nan 0.000 0.446 926 L N 1.038 122.276 121.223 0.025 0.000 2.027 926 L HA -0.129 4.211 4.340 0.001 0.000 0.206 926 L C 2.713 179.583 176.870 0.001 0.000 1.074 926 L CA 2.588 57.414 54.840 -0.022 0.000 0.745 926 L CB -0.953 41.015 42.059 -0.152 0.000 0.898 926 L HN 0.528 nan 8.230 nan 0.000 0.433 927 S N -0.603 115.121 115.700 0.040 0.000 2.370 927 S HA -0.225 4.246 4.470 0.001 0.000 0.226 927 S C 2.104 176.754 174.600 0.083 0.000 1.033 927 S CA 1.724 59.966 58.200 0.071 0.000 1.011 927 S CB -1.191 62.095 63.200 0.143 0.000 0.852 927 S HN 0.508 nan 8.310 nan 0.000 0.457 928 L N 1.220 122.518 121.223 0.125 0.000 2.141 928 L HA 0.020 4.361 4.340 0.001 0.000 0.209 928 L C 3.065 179.955 176.870 0.033 0.000 1.094 928 L CA 1.013 55.904 54.840 0.084 0.000 0.763 928 L CB -0.727 41.412 42.059 0.133 0.000 0.908 928 L HN 0.484 nan 8.230 nan 0.000 0.437 929 A N -0.284 122.557 122.820 0.035 0.000 2.066 929 A HA -0.047 4.274 4.320 0.001 0.000 0.218 929 A C 2.038 179.619 177.584 -0.005 0.000 1.157 929 A CA 1.053 53.100 52.037 0.016 0.000 0.670 929 A CB -0.311 18.705 19.000 0.027 0.000 0.804 929 A HN 0.414 nan 8.150 nan 0.000 0.453 930 L N -0.879 120.339 121.223 -0.009 0.000 2.585 930 L HA 0.119 4.460 4.340 0.001 0.000 0.226 930 L C 1.055 177.896 176.870 -0.048 0.000 1.113 930 L CA -0.126 54.700 54.840 -0.024 0.000 0.876 930 L CB 0.118 42.167 42.059 -0.017 0.000 1.072 930 L HN 0.315 nan 8.230 nan 0.000 0.468 931 Q N 0.979 120.747 119.800 -0.052 0.000 2.267 931 Q HA 0.059 4.399 4.340 0.001 0.000 0.255 931 Q C 0.985 176.879 176.000 -0.177 0.000 0.923 931 Q CA -0.041 55.706 55.803 -0.093 0.000 0.925 931 Q CB 1.730 30.430 28.738 -0.063 0.000 1.195 931 Q HN 0.209 nan 8.270 nan 0.000 0.417 932 M N 3.829 123.251 119.600 -0.297 0.000 2.146 932 M HA -0.289 4.191 4.480 0.001 0.000 0.256 932 M C 0.247 176.160 176.300 -0.645 0.000 1.075 932 M CA 2.155 57.138 55.300 -0.529 0.000 1.082 932 M CB 0.057 32.183 32.600 -0.789 0.000 1.355 932 M HN 0.735 nan 8.290 nan 0.000 0.402 933 Y N -2.387 117.841 120.300 -0.120 0.000 2.559 933 Y HA 0.233 4.784 4.550 0.001 0.000 0.279 933 Y C 2.399 178.217 175.900 -0.136 0.000 1.117 933 Y CA 0.286 58.295 58.100 -0.152 0.000 1.263 933 Y CB -0.677 37.675 38.460 -0.180 0.000 1.230 933 Y HN 0.248 nan 8.280 nan 0.000 0.528 934 G N 0.421 109.216 108.800 -0.009 0.000 2.422 934 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 934 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 934 G C 1.644 176.538 174.900 -0.011 0.000 1.146 934 G CA 1.345 46.432 45.100 -0.022 0.000 0.769 934 G HN 0.613 nan 8.290 nan 0.000 0.547 935 C N 0.135 119.412 119.300 -0.037 0.000 2.401 935 C HA 0.098 4.558 4.460 0.001 0.000 0.286 935 C C 2.701 177.674 174.990 -0.027 0.000 1.332 935 C CA 0.488 59.488 59.018 -0.031 0.000 1.795 935 C CB -0.949 26.760 27.740 -0.051 0.000 1.922 935 C HN 0.253 nan 8.230 nan 0.000 0.520 936 R N 1.389 121.869 120.500 -0.032 0.000 2.057 936 R HA 0.047 4.388 4.340 0.001 0.000 0.229 936 R C 2.484 178.792 176.300 0.012 0.000 1.136 936 R CA 1.318 57.403 56.100 -0.025 0.000 0.952 936 R CB -1.381 28.890 30.300 -0.049 0.000 0.848 936 R HN 0.538 nan 8.270 nan 0.000 0.430 937 V N 2.268 122.205 119.914 0.038 0.000 2.278 937 V HA -0.271 3.850 4.120 0.001 0.000 0.251 937 V C 2.492 178.615 176.094 0.048 0.000 1.062 937 V CA 1.663 64.033 62.300 0.116 0.000 1.038 937 V CB -0.491 31.427 31.823 0.158 0.000 0.646 937 V HN 0.169 nan 8.190 nan 0.000 0.447 938 I N -0.275 120.309 120.570 0.023 0.000 2.208 938 I HA -0.295 3.876 4.170 0.001 0.000 0.245 938 I C 2.589 178.662 176.117 -0.074 0.000 1.097 938 I CA 1.791 63.080 61.300 -0.018 0.000 1.363 938 I CB -1.277 36.730 38.000 0.012 0.000 1.051 938 I HN 0.474 nan 8.210 nan 0.000 0.413 939 Q N 0.237 120.009 119.800 -0.047 0.000 2.084 939 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 939 Q C 2.238 178.190 176.000 -0.080 0.000 0.978 939 Q CA 1.612 57.380 55.803 -0.057 0.000 0.844 939 Q CB -0.127 28.593 28.738 -0.030 0.000 0.898 939 Q HN 0.230 nan 8.270 nan 0.000 0.426 940 K N 0.576 120.956 120.400 -0.033 0.000 2.147 940 K HA -0.091 4.230 4.320 0.001 0.000 0.205 940 K C 1.743 178.281 176.600 -0.103 0.000 1.049 940 K CA 1.229 57.551 56.287 0.059 0.000 0.936 940 K CB -0.247 32.372 32.500 0.198 0.000 0.722 940 K HN 0.221 nan 8.250 nan 0.000 0.446 941 A N 0.144 122.661 122.820 -0.506 0.000 1.929 941 A HA -0.030 4.290 4.320 0.001 0.000 0.216 941 A C 2.027 179.369 177.584 -0.403 0.000 1.176 941 A CA 1.045 52.486 52.037 -0.994 0.000 0.628 941 A CB -0.500 17.809 19.000 -1.151 0.000 0.816 941 A HN 0.276 nan 8.150 nan 0.000 0.444 942 L N -0.762 120.308 121.223 -0.255 0.000 2.275 942 L HA -0.137 4.203 4.340 0.001 0.000 0.215 942 L C 2.488 179.231 176.870 -0.211 0.000 1.119 942 L CA 1.509 56.244 54.840 -0.175 0.000 0.790 942 L CB -0.258 41.724 42.059 -0.128 0.000 0.919 942 L HN 0.573 nan 8.230 nan 0.000 0.443 943 E N -0.245 119.776 120.200 -0.298 0.000 2.299 943 E HA -0.096 4.254 4.350 0.001 0.000 0.193 943 E C 1.469 177.636 176.600 -0.721 0.000 0.998 943 E CA 0.683 56.760 56.400 -0.537 0.000 0.851 943 E CB 0.268 29.527 29.700 -0.735 0.000 0.795 943 E HN 0.487 nan 8.360 nan 0.000 0.492 944 F N 0.435 120.336 119.950 -0.082 0.000 2.728 944 F HA 0.269 4.796 4.527 0.001 0.000 0.314 944 F C 0.837 176.646 175.800 0.016 0.000 1.094 944 F CA -0.626 57.366 58.000 -0.014 0.000 1.217 944 F CB 0.588 39.623 39.000 0.057 0.000 1.056 944 F HN -0.066 nan 8.300 nan 0.000 0.577 945 I N -1.222 119.411 120.570 0.105 0.000 2.566 945 I HA 0.545 4.715 4.170 0.001 0.000 0.303 945 I C -2.570 173.582 176.117 0.058 0.000 0.983 945 I CA -2.414 58.953 61.300 0.112 0.000 1.235 945 I CB 0.653 38.708 38.000 0.093 0.000 1.386 945 I HN -0.275 nan 8.210 nan 0.000 0.494 946 P HA 0.011 nan 4.420 nan 0.000 0.269 946 P C 0.738 178.051 177.300 0.022 0.000 1.217 946 P CA -0.003 63.120 63.100 0.039 0.000 0.783 946 P CB 0.717 32.444 31.700 0.044 0.000 0.898 947 S N 0.785 116.492 115.700 0.011 0.000 2.372 947 S HA -0.237 4.233 4.470 0.001 0.000 0.227 947 S C 1.461 176.069 174.600 0.012 0.000 1.044 947 S CA 2.022 60.225 58.200 0.005 0.000 1.050 947 S CB -0.894 62.308 63.200 0.003 0.000 0.901 947 S HN 0.444 nan 8.310 nan 0.000 0.447 948 D N 0.417 120.827 120.400 0.017 0.000 2.123 948 D HA -0.079 4.561 4.640 0.001 0.000 0.196 948 D C 2.176 178.490 176.300 0.023 0.000 0.992 948 D CA 1.177 55.188 54.000 0.019 0.000 0.833 948 D CB -0.394 40.418 40.800 0.020 0.000 0.954 948 D HN 0.422 nan 8.370 nan 0.000 0.455 949 Q N 0.001 119.819 119.800 0.031 0.000 2.311 949 Q HA 0.042 4.383 4.340 0.001 0.000 0.203 949 Q C 2.039 178.057 176.000 0.029 0.000 0.954 949 Q CA 0.579 56.405 55.803 0.039 0.000 0.885 949 Q CB 0.036 28.812 28.738 0.063 0.000 0.963 949 Q HN 0.411 nan 8.270 nan 0.000 0.471 950 Q N -0.215 119.595 119.800 0.017 0.000 2.083 950 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 950 Q C 1.379 177.389 176.000 0.016 0.000 0.969 950 Q CA 0.989 56.795 55.803 0.005 0.000 0.838 950 Q CB 0.024 28.756 28.738 -0.010 0.000 0.900 950 Q HN 0.405 nan 8.270 nan 0.000 0.436 951 N N 1.018 119.729 118.700 0.019 0.000 2.223 951 N HA -0.153 4.587 4.740 0.001 0.000 0.185 951 N C 1.388 176.906 175.510 0.012 0.000 1.016 951 N CA 1.061 54.126 53.050 0.025 0.000 0.863 951 N CB -0.072 38.428 38.487 0.022 0.000 0.983 951 N HN 0.340 nan 8.380 nan 0.000 0.429 952 E N 0.386 120.592 120.200 0.010 0.000 2.072 952 E HA -0.085 4.265 4.350 0.001 0.000 0.191 952 E C 1.901 178.499 176.600 -0.003 0.000 0.985 952 E CA 0.624 57.024 56.400 0.001 0.000 0.801 952 E CB -0.061 29.646 29.700 0.012 0.000 0.750 952 E HN 0.269 nan 8.360 nan 0.000 0.452 953 M N 0.429 120.036 119.600 0.012 0.000 2.159 953 M HA -0.143 4.337 4.480 0.001 0.000 0.263 953 M C 2.122 178.430 176.300 0.013 0.000 1.063 953 M CA 1.077 56.387 55.300 0.017 0.000 1.110 953 M CB 0.194 32.808 32.600 0.023 0.000 1.374 953 M HN -0.025 nan 8.290 nan 0.000 0.411 954 V N 0.262 120.190 119.914 0.024 0.000 2.515 954 V HA -0.230 3.890 4.120 0.001 0.000 0.250 954 V C 2.191 178.230 176.094 -0.093 0.000 1.058 954 V CA 1.652 63.989 62.300 0.062 0.000 1.064 954 V CB -0.657 31.259 31.823 0.155 0.000 0.675 954 V HN 0.477 nan 8.190 nan 0.000 0.461 955 R N -0.013 120.399 120.500 -0.146 0.000 2.096 955 R HA -0.156 4.184 4.340 0.001 0.000 0.235 955 R C 2.163 178.311 176.300 -0.253 0.000 1.127 955 R CA 1.517 57.448 56.100 -0.282 0.000 0.968 955 R CB -0.283 29.921 30.300 -0.160 0.000 0.861 955 R HN 0.582 nan 8.270 nan 0.000 0.440 956 E N 0.110 120.239 120.200 -0.119 0.000 2.331 956 E HA -0.182 4.169 4.350 0.001 0.000 0.199 956 E C 1.099 177.702 176.600 0.006 0.000 1.008 956 E CA 0.561 56.929 56.400 -0.053 0.000 0.843 956 E CB 0.091 29.776 29.700 -0.024 0.000 0.761 956 E HN 0.140 nan 8.360 nan 0.000 0.507 957 L N 0.710 121.906 121.223 -0.044 0.000 2.477 957 L HA 0.045 4.386 4.340 0.001 0.000 0.220 957 L C 0.649 177.535 176.870 0.028 0.000 1.106 957 L CA 0.617 55.510 54.840 0.088 0.000 0.851 957 L CB -0.481 41.687 42.059 0.181 0.000 0.994 957 L HN -0.029 nan 8.230 nan 0.000 0.462 958 D N 0.387 120.550 120.400 -0.395 0.000 2.520 958 D HA 0.276 4.916 4.640 0.001 0.000 0.243 958 D C 1.344 177.493 176.300 -0.251 0.000 1.160 958 D CA 1.334 55.073 54.000 -0.435 0.000 0.877 958 D CB 0.558 40.975 40.800 -0.638 0.000 1.150 958 D HN 0.385 nan 8.370 nan 0.000 0.494 959 G N 4.025 112.726 108.800 -0.165 0.000 2.176 959 G HA2 -0.220 3.741 3.960 0.001 0.000 0.232 959 G HA3 -0.220 3.741 3.960 0.001 0.000 0.232 959 G C 0.696 175.291 174.900 -0.508 0.000 0.986 959 G CA 0.164 45.054 45.100 -0.349 0.000 0.643 959 G HN 0.672 nan 8.290 nan 0.000 0.522 960 H N -0.624 118.477 119.070 0.052 0.000 2.885 960 H HA 0.366 4.923 4.556 0.001 0.000 0.254 960 H C 2.012 177.377 175.328 0.063 0.000 1.185 960 H CA 0.432 56.504 56.048 0.039 0.000 1.029 960 H CB 0.300 30.078 29.762 0.025 0.000 1.743 960 H HN 0.232 nan 8.280 nan 0.000 0.632 961 V N 0.818 120.835 119.914 0.172 0.000 2.295 961 V HA -0.248 3.873 4.120 0.001 0.000 0.246 961 V C 2.311 178.429 176.094 0.039 0.000 1.049 961 V CA 1.446 63.838 62.300 0.154 0.000 1.024 961 V CB -0.311 31.621 31.823 0.182 0.000 0.648 961 V HN 0.189 nan 8.190 nan 0.000 0.447 962 L N -0.132 121.065 121.223 -0.043 0.000 2.056 962 L HA -0.131 4.209 4.340 0.001 0.000 0.207 962 L C 2.380 179.200 176.870 -0.084 0.000 1.078 962 L CA 1.861 56.614 54.840 -0.144 0.000 0.749 962 L CB -0.944 41.004 42.059 -0.184 0.000 0.901 962 L HN 0.286 nan 8.230 nan 0.000 0.433 963 K N -1.138 119.254 120.400 -0.014 0.000 2.103 963 K HA -0.197 4.123 4.320 0.001 0.000 0.207 963 K C 2.237 178.845 176.600 0.014 0.000 1.048 963 K CA 1.671 57.964 56.287 0.009 0.000 0.930 963 K CB -0.200 32.332 32.500 0.054 0.000 0.716 963 K HN 0.360 nan 8.250 nan 0.000 0.444 964 C N -0.185 119.134 119.300 0.032 0.000 2.476 964 C HA -0.043 4.418 4.460 0.001 0.000 0.278 964 C C 2.521 177.514 174.990 0.005 0.000 1.274 964 C CA 0.449 59.484 59.018 0.029 0.000 1.713 964 C CB -0.453 27.323 27.740 0.060 0.000 2.039 964 C HN 0.326 nan 8.230 nan 0.000 0.484 965 V N 0.907 120.812 119.914 -0.015 0.000 2.392 965 V HA -0.224 3.896 4.120 0.001 0.000 0.249 965 V C 2.081 178.164 176.094 -0.020 0.000 1.059 965 V CA 1.872 64.150 62.300 -0.037 0.000 1.051 965 V CB -0.552 31.219 31.823 -0.088 0.000 0.658 965 V HN 0.573 nan 8.190 nan 0.000 0.455 966 K N -0.247 120.112 120.400 -0.068 0.000 2.487 966 K HA 0.055 4.376 4.320 0.001 0.000 0.192 966 K C 0.265 177.010 176.600 0.241 0.000 1.027 966 K CA 0.026 56.318 56.287 0.007 0.000 1.054 966 K CB -0.031 32.404 32.500 -0.107 0.000 0.824 966 K HN 0.536 nan 8.250 nan 0.000 0.510 967 D N 0.042 120.538 120.400 0.161 0.000 2.175 967 D HA 0.006 4.646 4.640 0.001 0.000 0.248 967 D C 0.809 177.125 176.300 0.026 0.000 1.047 967 D CA -0.263 53.807 54.000 0.117 0.000 0.883 967 D CB 1.290 42.110 40.800 0.033 0.000 1.180 967 D HN -0.041 nan 8.370 nan 0.000 0.438 968 Q N 2.438 122.259 119.800 0.035 0.000 2.226 968 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 968 Q C 0.543 176.439 176.000 -0.173 0.000 0.975 968 Q CA 1.311 56.989 55.803 -0.208 0.000 0.866 968 Q CB 0.197 28.936 28.738 0.001 0.000 0.915 968 Q HN 0.481 nan 8.270 nan 0.000 0.440 969 N N -0.722 117.930 118.700 -0.080 0.000 2.428 969 N HA -0.001 4.739 4.740 0.001 0.000 0.181 969 N C 1.703 177.203 175.510 -0.016 0.000 1.028 969 N CA 1.074 54.097 53.050 -0.044 0.000 0.877 969 N CB -0.502 37.940 38.487 -0.075 0.000 1.064 969 N HN 0.289 nan 8.380 nan 0.000 0.434 970 G N 2.020 110.799 108.800 -0.034 0.000 2.442 970 G HA2 -0.324 3.637 3.960 0.001 0.000 0.219 970 G HA3 -0.324 3.637 3.960 0.001 0.000 0.219 970 G C 1.412 176.284 174.900 -0.046 0.000 1.141 970 G CA 1.400 46.488 45.100 -0.020 0.000 0.763 970 G HN 0.558 nan 8.290 nan 0.000 0.554 971 N N -0.253 118.369 118.700 -0.129 0.000 2.205 971 N HA -0.193 4.548 4.740 0.001 0.000 0.186 971 N C 1.827 177.186 175.510 -0.251 0.000 1.015 971 N CA 1.697 54.627 53.050 -0.201 0.000 0.862 971 N CB -0.635 37.655 38.487 -0.328 0.000 0.986 971 N HN 0.441 nan 8.380 nan 0.000 0.429 972 H N -0.679 118.307 119.070 -0.141 0.000 2.395 972 H HA 0.051 4.608 4.556 0.001 0.000 0.299 972 H C 1.987 177.267 175.328 -0.080 0.000 1.070 972 H CA 1.315 57.297 56.048 -0.111 0.000 1.356 972 H CB 0.026 29.716 29.762 -0.120 0.000 1.401 972 H HN 0.147 nan 8.280 nan 0.000 0.524 973 V N 0.707 120.644 119.914 0.038 0.000 2.270 973 V HA -0.201 3.920 4.120 0.001 0.000 0.245 973 V C 2.756 178.846 176.094 -0.007 0.000 1.043 973 V CA 1.228 63.535 62.300 0.012 0.000 1.014 973 V CB -0.559 31.274 31.823 0.016 0.000 0.645 973 V HN 0.168 nan 8.190 nan 0.000 0.447 974 V N -0.443 119.466 119.914 -0.007 0.000 2.453 974 V HA -0.347 3.774 4.120 0.001 0.000 0.252 974 V C 2.416 178.476 176.094 -0.056 0.000 1.068 974 V CA 2.067 64.361 62.300 -0.010 0.000 1.070 974 V CB -0.678 31.146 31.823 0.002 0.000 0.664 974 V HN 0.602 nan 8.190 nan 0.000 0.461 975 Q N -0.677 119.083 119.800 -0.067 0.000 2.096 975 Q HA -0.180 4.161 4.340 0.001 0.000 0.197 975 Q C 2.347 178.290 176.000 -0.095 0.000 0.964 975 Q CA 1.264 57.014 55.803 -0.088 0.000 0.838 975 Q CB -0.025 28.654 28.738 -0.097 0.000 0.906 975 Q HN 0.471 nan 8.270 nan 0.000 0.444 976 K N 0.365 120.721 120.400 -0.074 0.000 2.155 976 K HA -0.065 4.255 4.320 0.001 0.000 0.203 976 K C 1.935 178.460 176.600 -0.125 0.000 1.052 976 K CA 1.009 57.237 56.287 -0.098 0.000 0.948 976 K CB -0.270 32.187 32.500 -0.073 0.000 0.728 976 K HN 0.180 nan 8.250 nan 0.000 0.448 977 C N 0.415 119.661 119.300 -0.090 0.000 2.413 977 C HA -0.096 4.365 4.460 0.001 0.000 0.277 977 C C 2.391 177.303 174.990 -0.131 0.000 1.228 977 C CA 0.799 59.769 59.018 -0.081 0.000 1.731 977 C CB -0.983 26.742 27.740 -0.026 0.000 2.042 977 C HN 0.473 nan 8.230 nan 0.000 0.468 978 I N 0.898 121.374 120.570 -0.156 0.000 2.335 978 I HA -0.227 3.943 4.170 0.001 0.000 0.251 978 I C 2.519 178.421 176.117 -0.358 0.000 1.129 978 I CA 1.664 62.846 61.300 -0.197 0.000 1.402 978 I CB -0.579 37.322 38.000 -0.165 0.000 1.069 978 I HN 0.504 nan 8.210 nan 0.000 0.424 979 E N -0.370 119.572 120.200 -0.430 0.000 2.170 979 E HA -0.086 4.265 4.350 0.001 0.000 0.191 979 E C 2.070 178.425 176.600 -0.409 0.000 0.981 979 E CA 1.048 57.040 56.400 -0.680 0.000 0.830 979 E CB 0.148 29.575 29.700 -0.455 0.000 0.775 979 E HN 0.548 nan 8.360 nan 0.000 0.470 980 C N 0.039 119.184 119.300 -0.258 0.000 2.820 980 C HA 0.232 4.692 4.460 0.001 0.000 0.323 980 C C 0.967 175.876 174.990 -0.135 0.000 1.279 980 C CA -0.607 58.297 59.018 -0.190 0.000 1.790 980 C CB 0.302 27.928 27.740 -0.191 0.000 2.328 980 C HN -0.004 nan 8.230 nan 0.000 0.579 981 V N 1.966 121.810 119.914 -0.117 0.000 2.607 981 V HA 0.164 4.284 4.120 0.001 0.000 0.289 981 V C 0.139 176.200 176.094 -0.056 0.000 1.053 981 V CA -0.151 62.108 62.300 -0.068 0.000 0.996 981 V CB 0.852 32.652 31.823 -0.038 0.000 0.995 981 V HN 0.444 nan 8.190 nan 0.000 0.476 982 Q N 6.051 125.833 119.800 -0.030 0.000 2.269 982 Q HA 0.010 4.351 4.340 0.001 0.000 0.300 982 Q C -1.135 174.856 176.000 -0.016 0.000 1.070 982 Q CA -0.845 54.947 55.803 -0.018 0.000 0.957 982 Q CB 0.751 29.486 28.738 -0.005 0.000 1.131 982 Q HN 0.523 nan 8.270 nan 0.000 0.377 983 P HA -0.293 nan 4.420 nan 0.000 0.216 983 P C 0.575 177.864 177.300 -0.019 0.000 1.154 983 P CA 1.525 64.609 63.100 -0.026 0.000 0.865 983 P CB 0.156 31.846 31.700 -0.016 0.000 0.789 984 Q N -0.518 119.280 119.800 -0.002 0.000 2.500 984 Q HA 0.025 4.365 4.340 0.001 0.000 0.213 984 Q C 1.625 177.646 176.000 0.034 0.000 0.974 984 Q CA 0.979 56.788 55.803 0.010 0.000 0.918 984 Q CB -1.088 27.657 28.738 0.012 0.000 0.980 984 Q HN 0.241 nan 8.270 nan 0.000 0.505 985 S N 0.154 115.879 115.700 0.042 0.000 2.503 985 S HA 0.133 4.603 4.470 0.001 0.000 0.215 985 S C 0.966 175.666 174.600 0.167 0.000 1.003 985 S CA -0.167 58.091 58.200 0.096 0.000 0.910 985 S CB 0.252 63.499 63.200 0.079 0.000 0.790 985 S HN 0.144 nan 8.310 nan 0.000 0.514 986 L N 1.856 123.099 121.223 0.034 0.000 2.685 986 L HA 0.348 4.688 4.340 0.001 0.000 0.233 986 L C 1.812 178.545 176.870 -0.229 0.000 1.173 986 L CA 0.419 55.169 54.840 -0.150 0.000 0.961 986 L CB -0.632 41.310 42.059 -0.194 0.000 1.217 986 L HN 0.134 nan 8.230 nan 0.000 0.478 987 Q N 0.718 120.499 119.800 -0.031 0.000 2.181 987 Q HA -0.238 4.103 4.340 0.001 0.000 0.205 987 Q C 2.094 178.082 176.000 -0.020 0.000 0.980 987 Q CA 1.903 57.694 55.803 -0.020 0.000 0.862 987 Q CB -0.391 28.374 28.738 0.046 0.000 0.905 987 Q HN 0.596 nan 8.270 nan 0.000 0.429 988 F N -1.969 117.984 119.950 0.006 0.000 2.365 988 F HA 0.044 4.572 4.527 0.001 0.000 0.300 988 F C 1.529 177.354 175.800 0.042 0.000 1.090 988 F CA 0.524 58.533 58.000 0.015 0.000 1.408 988 F CB -0.424 38.579 39.000 0.006 0.000 1.060 988 F HN 0.038 nan 8.300 nan 0.000 0.534 989 I N 0.457 120.539 120.570 -0.813 0.000 2.233 989 I HA -0.224 3.947 4.170 0.001 0.000 0.243 989 I C 2.486 178.531 176.117 -0.120 0.000 1.093 989 I CA 0.638 61.640 61.300 -0.497 0.000 1.380 989 I CB -0.445 37.206 38.000 -0.581 0.000 1.067 989 I HN 0.116 nan 8.210 nan 0.000 0.413 990 I N 1.070 121.537 120.570 -0.171 0.000 2.127 990 I HA -0.315 3.855 4.170 0.001 0.000 0.241 990 I C 2.217 178.365 176.117 0.051 0.000 1.075 990 I CA 1.839 63.089 61.300 -0.084 0.000 1.334 990 I CB -1.419 36.528 38.000 -0.088 0.000 1.040 990 I HN 0.276 nan 8.210 nan 0.000 0.405 991 D N 1.145 121.571 120.400 0.043 0.000 2.158 991 D HA -0.156 4.484 4.640 0.001 0.000 0.197 991 D C 2.198 178.556 176.300 0.097 0.000 0.995 991 D CA 1.599 55.642 54.000 0.071 0.000 0.846 991 D CB -0.183 40.660 40.800 0.072 0.000 0.941 991 D HN 0.366 nan 8.370 nan 0.000 0.456 992 A N -0.058 122.839 122.820 0.128 0.000 2.019 992 A HA -0.126 4.195 4.320 0.001 0.000 0.219 992 A C 1.691 179.307 177.584 0.054 0.000 1.164 992 A CA 0.724 52.819 52.037 0.097 0.000 0.644 992 A CB -0.721 18.349 19.000 0.118 0.000 0.805 992 A HN 0.140 nan 8.150 nan 0.000 0.449 993 F N -0.006 119.918 119.950 -0.045 0.000 2.811 993 F HA 0.143 4.671 4.527 0.002 0.000 0.301 993 F C 1.031 176.823 175.800 -0.015 0.000 1.151 993 F CA 0.294 58.271 58.000 -0.039 0.000 1.412 993 F CB -0.247 38.721 39.000 -0.053 0.000 1.113 993 F HN 0.112 nan 8.300 nan 0.000 0.579 994 K N 0.906 121.378 120.400 0.120 0.000 2.405 994 K HA 0.204 4.525 4.320 0.001 0.000 0.276 994 K C 1.114 177.745 176.600 0.052 0.000 1.099 994 K CA 1.031 57.364 56.287 0.077 0.000 1.120 994 K CB -0.471 32.060 32.500 0.053 0.000 0.877 994 K HN 0.353 nan 8.250 nan 0.000 0.472 995 G N 3.344 112.187 108.800 0.072 0.000 2.198 995 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 995 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 995 G C 0.298 175.229 174.900 0.052 0.000 1.025 995 G CA 0.437 45.581 45.100 0.072 0.000 0.769 995 G HN 0.650 nan 8.290 nan 0.000 0.507 996 Q N -1.340 118.483 119.800 0.038 0.000 2.157 996 Q HA 0.263 4.603 4.340 0.001 0.000 0.235 996 Q C 2.457 178.465 176.000 0.014 0.000 0.803 996 Q CA 0.590 56.366 55.803 -0.045 0.000 0.967 996 Q CB 0.391 28.997 28.738 -0.221 0.000 1.150 996 Q HN 0.453 nan 8.270 nan 0.000 0.482 997 V N 0.962 120.964 119.914 0.147 0.000 2.332 997 V HA -0.251 3.870 4.120 0.001 0.000 0.248 997 V C 1.936 178.150 176.094 0.201 0.000 1.055 997 V CA 2.094 64.522 62.300 0.213 0.000 1.038 997 V CB -0.721 31.224 31.823 0.204 0.000 0.651 997 V HN 0.334 nan 8.190 nan 0.000 0.450 998 F N 0.903 120.852 119.950 -0.003 0.000 2.128 998 F HA -0.093 4.435 4.527 0.001 0.000 0.295 998 F C 2.392 178.129 175.800 -0.106 0.000 1.100 998 F CA 1.217 59.147 58.000 -0.115 0.000 1.260 998 F CB -0.197 38.541 39.000 -0.437 0.000 1.009 998 F HN 0.114 nan 8.300 nan 0.000 0.476 999 A N 0.754 123.434 122.820 -0.234 0.000 1.940 999 A HA -0.158 4.163 4.320 0.001 0.000 0.219 999 A C 2.086 179.552 177.584 -0.196 0.000 1.176 999 A CA 1.699 53.543 52.037 -0.321 0.000 0.631 999 A CB -1.081 17.796 19.000 -0.204 0.000 0.814 999 A HN 0.530 nan 8.150 nan 0.000 0.446 1000 L N -0.885 120.267 121.223 -0.118 0.000 2.418 1000 L HA 0.000 4.341 4.340 0.001 0.000 0.218 1000 L C 2.419 179.300 176.870 0.018 0.000 1.125 1000 L CA 0.698 55.492 54.840 -0.076 0.000 0.835 1000 L CB -0.084 41.910 42.059 -0.108 0.000 0.953 1000 L HN 0.261 nan 8.230 nan 0.000 0.454 1001 S N -0.732 114.992 115.700 0.040 0.000 2.461 1001 S HA -0.090 4.381 4.470 0.001 0.000 0.228 1001 S C 1.737 176.386 174.600 0.081 0.000 1.005 1001 S CA 1.494 59.743 58.200 0.083 0.000 0.942 1001 S CB -0.107 63.175 63.200 0.137 0.000 0.776 1001 S HN 0.571 nan 8.310 nan 0.000 0.514 1002 T N -0.627 113.930 114.554 0.006 0.000 3.206 1002 T HA 0.167 4.518 4.350 0.001 0.000 0.253 1002 T C 0.063 174.806 174.700 0.071 0.000 1.042 1002 T CA -0.371 61.767 62.100 0.062 0.000 0.931 1002 T CB -0.185 68.614 68.868 -0.116 0.000 1.029 1002 T HN 0.299 nan 8.240 nan 0.000 0.564 1003 H N 1.904 120.868 119.070 -0.177 0.000 2.472 1003 H HA 0.323 4.879 4.556 0.001 0.000 0.338 1003 H C -1.966 172.896 175.328 -0.777 0.000 1.133 1003 H CA -2.246 53.584 56.048 -0.364 0.000 1.216 1003 H CB 2.803 32.399 29.762 -0.277 0.000 1.497 1003 H HN -0.124 nan 8.280 nan 0.000 0.500 1004 P HA -0.184 nan 4.420 nan 0.000 0.215 1004 P C 0.862 177.904 177.300 -0.429 0.000 1.157 1004 P CA 1.638 63.970 63.100 -1.280 0.000 0.874 1004 P CB 0.116 31.191 31.700 -1.042 0.000 0.790 1005 Y N -0.637 119.666 120.300 0.004 0.000 2.389 1005 Y HA 0.167 4.717 4.550 0.001 0.000 0.292 1005 Y C 2.994 178.864 175.900 -0.049 0.000 1.117 1005 Y CA 0.157 58.238 58.100 -0.032 0.000 1.195 1005 Y CB -1.173 37.283 38.460 -0.005 0.000 1.076 1005 Y HN -0.051 nan 8.280 nan 0.000 0.548 1006 G N 0.675 109.555 108.800 0.133 0.000 2.469 1006 G HA2 -0.350 3.610 3.960 0.001 0.000 0.220 1006 G HA3 -0.350 3.610 3.960 0.001 0.000 0.220 1006 G C 1.701 176.634 174.900 0.056 0.000 1.136 1006 G CA 1.444 46.552 45.100 0.014 0.000 0.759 1006 G HN 0.618 nan 8.290 nan 0.000 0.562 1007 C N 0.135 119.440 119.300 0.007 0.000 2.476 1007 C HA 0.198 4.659 4.460 0.001 0.000 0.278 1007 C C 2.735 177.715 174.990 -0.016 0.000 1.274 1007 C CA 0.629 59.655 59.018 0.013 0.000 1.713 1007 C CB -0.919 26.840 27.740 0.031 0.000 2.039 1007 C HN 0.321 nan 8.230 nan 0.000 0.484 1008 R N 1.553 122.030 120.500 -0.038 0.000 2.096 1008 R HA -0.095 4.245 4.340 0.001 0.000 0.240 1008 R C 2.326 178.583 176.300 -0.072 0.000 1.139 1008 R CA 1.657 57.721 56.100 -0.061 0.000 0.952 1008 R CB -1.380 28.875 30.300 -0.076 0.000 0.854 1008 R HN 0.587 nan 8.270 nan 0.000 0.436 1009 V N 1.668 121.551 119.914 -0.052 0.000 2.295 1009 V HA -0.220 3.901 4.120 0.001 0.000 0.246 1009 V C 2.488 178.492 176.094 -0.151 0.000 1.049 1009 V CA 1.638 63.896 62.300 -0.071 0.000 1.024 1009 V CB -0.446 31.393 31.823 0.026 0.000 0.648 1009 V HN 0.232 nan 8.190 nan 0.000 0.447 1010 I N -0.272 120.228 120.570 -0.117 0.000 2.286 1010 I HA -0.307 3.863 4.170 0.001 0.000 0.248 1010 I C 2.675 178.654 176.117 -0.231 0.000 1.115 1010 I CA 1.569 62.752 61.300 -0.196 0.000 1.392 1010 I CB -0.337 37.626 38.000 -0.062 0.000 1.065 1010 I HN 0.427 nan 8.210 nan 0.000 0.418 1011 Q N -0.044 119.624 119.800 -0.220 0.000 2.224 1011 Q HA -0.151 4.190 4.340 0.001 0.000 0.203 1011 Q C 2.284 178.087 176.000 -0.329 0.000 0.970 1011 Q CA 0.820 56.390 55.803 -0.389 0.000 0.865 1011 Q CB -0.054 28.518 28.738 -0.277 0.000 0.922 1011 Q HN 0.387 nan 8.270 nan 0.000 0.445 1012 R N 0.696 121.097 120.500 -0.166 0.000 2.066 1012 R HA -0.029 4.311 4.340 0.001 0.000 0.232 1012 R C 2.176 178.439 176.300 -0.062 0.000 1.131 1012 R CA 0.967 57.040 56.100 -0.045 0.000 0.955 1012 R CB -0.624 29.654 30.300 -0.037 0.000 0.851 1012 R HN 0.333 nan 8.270 nan 0.000 0.432 1013 I N 1.057 121.523 120.570 -0.173 0.000 2.208 1013 I HA -0.304 3.866 4.170 0.001 0.000 0.245 1013 I C 2.230 178.249 176.117 -0.164 0.000 1.097 1013 I CA 1.315 62.495 61.300 -0.201 0.000 1.363 1013 I CB -0.290 37.509 38.000 -0.336 0.000 1.051 1013 I HN 0.074 nan 8.210 nan 0.000 0.413 1014 L N 0.016 121.116 121.223 -0.206 0.000 2.201 1014 L HA -0.183 4.157 4.340 0.001 0.000 0.212 1014 L C 2.320 179.131 176.870 -0.097 0.000 1.105 1014 L CA 1.302 56.046 54.840 -0.161 0.000 0.775 1014 L CB -0.488 41.424 42.059 -0.245 0.000 0.913 1014 L HN 0.288 nan 8.230 nan 0.000 0.440 1015 E N -1.357 118.751 120.200 -0.152 0.000 2.122 1015 E HA -0.090 4.260 4.350 0.001 0.000 0.190 1015 E C 1.806 178.155 176.600 -0.417 0.000 0.977 1015 E CA 0.651 56.905 56.400 -0.245 0.000 0.820 1015 E CB 0.196 29.700 29.700 -0.327 0.000 0.770 1015 E HN 0.561 nan 8.360 nan 0.000 0.462 1016 H N -1.155 117.864 119.070 -0.084 0.000 2.695 1016 H HA 0.190 4.747 4.556 0.001 0.000 0.267 1016 H C 0.760 176.039 175.328 -0.081 0.000 0.973 1016 H CA -0.109 55.890 56.048 -0.081 0.000 1.223 1016 H CB 0.082 29.790 29.762 -0.090 0.000 1.442 1016 H HN 0.090 nan 8.280 nan 0.000 0.478 1017 C N 2.478 121.782 119.300 0.005 0.000 2.657 1017 C HA 0.149 4.610 4.460 0.001 0.000 0.404 1017 C C 1.198 176.167 174.990 -0.034 0.000 1.291 1017 C CA -0.454 58.543 59.018 -0.036 0.000 2.218 1017 C CB 0.051 27.737 27.740 -0.090 0.000 2.687 1017 C HN 0.235 nan 8.230 nan 0.000 0.634 1018 L N 4.047 125.252 121.223 -0.030 0.000 2.479 1018 L HA 0.106 4.447 4.340 0.001 0.000 0.270 1018 L C -1.246 175.610 176.870 -0.023 0.000 1.236 1018 L CA -0.810 54.017 54.840 -0.022 0.000 0.823 1018 L CB -0.034 42.016 42.059 -0.016 0.000 1.098 1018 L HN 0.501 nan 8.230 nan 0.000 0.500 1019 P HA -0.213 nan 4.420 nan 0.000 0.215 1019 P C 1.095 178.390 177.300 -0.008 0.000 1.157 1019 P CA 1.499 64.594 63.100 -0.009 0.000 0.874 1019 P CB -0.009 31.689 31.700 -0.003 0.000 0.790 1020 D N -0.446 119.949 120.400 -0.008 0.000 2.218 1020 D HA -0.221 4.420 4.640 0.001 0.000 0.204 1020 D C 1.514 177.806 176.300 -0.013 0.000 0.976 1020 D CA 1.234 55.230 54.000 -0.006 0.000 0.853 1020 D CB -0.320 40.477 40.800 -0.004 0.000 0.939 1020 D HN 0.298 nan 8.370 nan 0.000 0.481 1021 Q N 0.087 119.873 119.800 -0.023 0.000 2.212 1021 Q HA -0.048 4.292 4.340 0.001 0.000 0.199 1021 Q C 2.459 178.430 176.000 -0.049 0.000 0.950 1021 Q CA 1.668 57.448 55.803 -0.039 0.000 0.863 1021 Q CB -0.030 28.675 28.738 -0.055 0.000 0.944 1021 Q HN 0.482 nan 8.270 nan 0.000 0.465 1022 T N -0.722 113.806 114.554 -0.044 0.000 2.995 1022 T HA -0.061 4.290 4.350 0.001 0.000 0.269 1022 T C 1.779 176.465 174.700 -0.025 0.000 1.091 1022 T CA 0.298 62.368 62.100 -0.049 0.000 1.128 1022 T CB -0.108 68.735 68.868 -0.041 0.000 0.891 1022 T HN 0.050 nan 8.240 nan 0.000 0.492 1023 L N 3.018 124.237 121.223 -0.007 0.000 1.970 1023 L HA 0.053 4.394 4.340 0.001 0.000 0.212 1023 L C -0.571 176.310 176.870 0.018 0.000 1.071 1023 L CA 1.979 56.828 54.840 0.014 0.000 0.751 1023 L CB -1.196 40.872 42.059 0.015 0.000 0.889 1023 L HN 0.177 nan 8.230 nan 0.000 0.432 1024 P HA -0.155 nan 4.420 nan 0.000 0.225 1024 P C 1.843 179.156 177.300 0.022 0.000 1.148 1024 P CA 1.283 64.395 63.100 0.020 0.000 0.779 1024 P CB -0.051 31.660 31.700 0.018 0.000 0.780 1025 I N -0.650 119.919 120.570 -0.002 0.000 2.339 1025 I HA -0.078 4.092 4.170 0.001 0.000 0.245 1025 I C 2.592 178.695 176.117 -0.023 0.000 1.096 1025 I CA 0.797 62.090 61.300 -0.011 0.000 1.408 1025 I CB -1.317 36.642 38.000 -0.069 0.000 1.092 1025 I HN -0.068 nan 8.210 nan 0.000 0.423 1026 L N 0.604 121.804 121.223 -0.038 0.000 2.127 1026 L HA -0.227 4.113 4.340 0.001 0.000 0.211 1026 L C 2.531 179.370 176.870 -0.051 0.000 1.089 1026 L CA 1.223 56.003 54.840 -0.099 0.000 0.757 1026 L CB -0.463 41.589 42.059 -0.012 0.000 0.899 1026 L HN 0.214 nan 8.230 nan 0.000 0.434 1027 E N 0.633 120.874 120.200 0.069 0.000 2.085 1027 E HA -0.244 4.106 4.350 0.001 0.000 0.194 1027 E C 1.989 178.629 176.600 0.067 0.000 0.994 1027 E CA 1.557 58.027 56.400 0.117 0.000 0.801 1027 E CB 0.007 29.750 29.700 0.071 0.000 0.743 1027 E HN 0.437 nan 8.360 nan 0.000 0.453 1028 E N -0.339 119.886 120.200 0.042 0.000 2.208 1028 E HA -0.084 4.266 4.350 0.001 0.000 0.193 1028 E C 2.162 178.798 176.600 0.059 0.000 0.988 1028 E CA 0.572 57.010 56.400 0.063 0.000 0.828 1028 E CB -0.018 29.750 29.700 0.113 0.000 0.763 1028 E HN 0.319 nan 8.360 nan 0.000 0.478 1029 L N 0.620 121.833 121.223 -0.018 0.000 2.027 1029 L HA -0.182 4.158 4.340 0.001 0.000 0.206 1029 L C 2.492 179.306 176.870 -0.094 0.000 1.074 1029 L CA 1.001 55.805 54.840 -0.059 0.000 0.745 1029 L CB -0.543 41.413 42.059 -0.172 0.000 0.898 1029 L HN 0.245 nan 8.230 nan 0.000 0.433 1030 H N 0.001 119.067 119.070 -0.007 0.000 2.353 1030 H HA -0.218 4.338 4.556 0.001 0.000 0.298 1030 H C 2.265 177.534 175.328 -0.098 0.000 1.103 1030 H CA 1.447 57.471 56.048 -0.039 0.000 1.293 1030 H CB -0.246 29.495 29.762 -0.035 0.000 1.372 1030 H HN 0.460 nan 8.280 nan 0.000 0.501 1031 Q N -0.279 119.496 119.800 -0.041 0.000 2.181 1031 Q HA -0.146 4.195 4.340 0.001 0.000 0.205 1031 Q C 1.071 176.783 176.000 -0.480 0.000 0.980 1031 Q CA 1.090 56.737 55.803 -0.260 0.000 0.862 1031 Q CB 0.120 28.649 28.738 -0.347 0.000 0.905 1031 Q HN 0.645 nan 8.270 nan 0.000 0.429 1032 H N -1.906 117.044 119.070 -0.200 0.000 2.672 1032 H HA 0.093 4.649 4.556 0.001 0.000 0.277 1032 H C 1.722 176.927 175.328 -0.204 0.000 1.074 1032 H CA 0.350 56.175 56.048 -0.371 0.000 1.173 1032 H CB 0.556 29.840 29.762 -0.796 0.000 1.558 1032 H HN 0.148 nan 8.280 nan 0.000 0.539 1033 T N 0.830 115.373 114.554 -0.017 0.000 2.755 1033 T HA -0.273 4.077 4.350 0.001 0.000 0.266 1033 T C 1.881 176.584 174.700 0.004 0.000 1.041 1033 T CA 2.247 64.354 62.100 0.012 0.000 1.147 1033 T CB 0.172 69.067 68.868 0.045 0.000 0.847 1033 T HN 0.606 nan 8.240 nan 0.000 0.478 1034 E N -0.782 119.409 120.200 -0.015 0.000 2.076 1034 E HA -0.130 4.220 4.350 0.001 0.000 0.190 1034 E C 2.234 178.830 176.600 -0.007 0.000 0.979 1034 E CA 0.915 57.304 56.400 -0.018 0.000 0.807 1034 E CB -0.072 29.612 29.700 -0.025 0.000 0.761 1034 E HN 0.508 nan 8.360 nan 0.000 0.454 1035 Q N 0.338 120.147 119.800 0.015 0.000 2.245 1035 Q HA 0.032 4.373 4.340 0.001 0.000 0.201 1035 Q C 2.070 178.145 176.000 0.125 0.000 0.955 1035 Q CA 0.797 56.648 55.803 0.081 0.000 0.870 1035 Q CB 0.053 28.870 28.738 0.132 0.000 0.945 1035 Q HN 0.336 nan 8.270 nan 0.000 0.461 1036 L N -0.012 121.281 121.223 0.116 0.000 2.179 1036 L HA -0.061 4.279 4.340 0.001 0.000 0.208 1036 L C 2.052 178.942 176.870 0.033 0.000 1.096 1036 L CA 0.641 55.553 54.840 0.120 0.000 0.779 1036 L CB -0.515 41.623 42.059 0.133 0.000 0.922 1036 L HN 0.219 nan 8.230 nan 0.000 0.443 1037 V N -2.981 116.930 119.914 -0.006 0.000 2.759 1037 V HA -0.207 3.914 4.120 0.001 0.000 0.256 1037 V C 1.665 177.708 176.094 -0.085 0.000 1.080 1037 V CA 1.248 63.519 62.300 -0.049 0.000 1.101 1037 V CB -0.673 31.112 31.823 -0.063 0.000 0.698 1037 V HN 0.526 nan 8.190 nan 0.000 0.477 1038 Q N 0.564 120.309 119.800 -0.093 0.000 2.280 1038 Q HA 0.229 4.570 4.340 0.001 0.000 0.201 1038 Q C 0.094 176.176 176.000 0.137 0.000 0.890 1038 Q CA 0.121 55.858 55.803 -0.110 0.000 0.947 1038 Q CB 0.394 29.001 28.738 -0.219 0.000 1.081 1038 Q HN 0.821 nan 8.270 nan 0.000 0.502 1039 D N 0.265 120.670 120.400 0.008 0.000 2.193 1039 D HA -0.020 4.620 4.640 0.001 0.000 0.249 1039 D C 1.154 177.145 176.300 -0.516 0.000 1.034 1039 D CA -0.266 53.669 54.000 -0.108 0.000 0.902 1039 D CB 1.060 41.839 40.800 -0.035 0.000 1.182 1039 D HN 0.027 nan 8.370 nan 0.000 0.436 1040 Q N 1.545 120.820 119.800 -0.874 0.000 2.364 1040 Q HA -0.198 4.143 4.340 0.001 0.000 0.209 1040 Q C 0.440 175.867 176.000 -0.956 0.000 0.977 1040 Q CA 1.461 56.338 55.803 -1.544 0.000 0.885 1040 Q CB -0.152 27.834 28.738 -1.252 0.000 0.941 1040 Q HN 0.711 nan 8.270 nan 0.000 0.464 1041 Y N -0.423 119.734 120.300 -0.238 0.000 2.664 1041 Y HA 0.330 4.880 4.550 0.001 0.000 0.278 1041 Y C 2.612 178.534 175.900 0.036 0.000 1.130 1041 Y CA -0.256 57.843 58.100 -0.001 0.000 1.260 1041 Y CB -0.065 38.377 38.460 -0.031 0.000 1.369 1041 Y HN 0.158 nan 8.280 nan 0.000 0.499 1042 G N 1.510 110.385 108.800 0.125 0.000 2.475 1042 G HA2 -0.384 3.577 3.960 0.001 0.000 0.220 1042 G HA3 -0.384 3.577 3.960 0.001 0.000 0.220 1042 G C 1.188 176.117 174.900 0.048 0.000 1.125 1042 G CA 1.604 46.765 45.100 0.102 0.000 0.755 1042 G HN 0.634 nan 8.290 nan 0.000 0.565 1043 N N -1.340 117.326 118.700 -0.058 0.000 2.381 1043 N HA -0.090 4.650 4.740 0.001 0.000 0.182 1043 N C 1.694 177.138 175.510 -0.110 0.000 1.025 1043 N CA 0.876 53.858 53.050 -0.115 0.000 0.888 1043 N CB -0.408 37.959 38.487 -0.199 0.000 0.965 1043 N HN 0.373 nan 8.380 nan 0.000 0.438 1044 Y N -0.095 120.212 120.300 0.012 0.000 2.420 1044 Y HA 0.132 4.683 4.550 0.000 0.000 0.292 1044 Y C 2.187 178.125 175.900 0.064 0.000 1.119 1044 Y CA 0.337 58.461 58.100 0.040 0.000 1.229 1044 Y CB 0.054 38.545 38.460 0.051 0.000 1.026 1044 Y HN 0.001 nan 8.280 nan 0.000 0.554 1045 V N -0.407 119.621 119.914 0.191 0.000 2.379 1045 V HA -0.237 3.884 4.120 0.001 0.000 0.245 1045 V C 2.133 178.286 176.094 0.098 0.000 1.044 1045 V CA 1.188 63.557 62.300 0.115 0.000 1.036 1045 V CB -0.441 31.426 31.823 0.073 0.000 0.664 1045 V HN 0.279 nan 8.190 nan 0.000 0.453 1046 I N -0.106 120.505 120.570 0.068 0.000 2.315 1046 I HA -0.219 3.952 4.170 0.001 0.000 0.248 1046 I C 2.535 178.677 176.117 0.041 0.000 1.117 1046 I CA 1.476 62.799 61.300 0.039 0.000 1.404 1046 I CB -1.281 36.730 38.000 0.018 0.000 1.071 1046 I HN 0.418 nan 8.210 nan 0.000 0.419 1047 Q N -0.335 119.492 119.800 0.045 0.000 2.096 1047 Q HA -0.252 4.088 4.340 0.001 0.000 0.204 1047 Q C 2.374 178.372 176.000 -0.002 0.000 0.982 1047 Q CA 1.446 57.255 55.803 0.011 0.000 0.850 1047 Q CB -0.241 28.511 28.738 0.024 0.000 0.901 1047 Q HN 0.531 nan 8.270 nan 0.000 0.422 1048 H N -0.119 118.951 119.070 0.001 0.000 2.387 1048 H HA -0.092 4.464 4.556 0.001 0.000 0.299 1048 H C 1.938 177.259 175.328 -0.012 0.000 1.090 1048 H CA 1.408 57.475 56.048 0.032 0.000 1.332 1048 H CB 0.088 29.908 29.762 0.097 0.000 1.386 1048 H HN 0.070 nan 8.280 nan 0.000 0.516 1049 V N 1.289 121.308 119.914 0.175 0.000 2.343 1049 V HA -0.261 3.859 4.120 0.001 0.000 0.247 1049 V C 3.035 179.113 176.094 -0.026 0.000 1.051 1049 V CA 1.622 63.984 62.300 0.104 0.000 1.036 1049 V CB -0.624 31.233 31.823 0.058 0.000 0.654 1049 V HN 0.311 nan 8.190 nan 0.000 0.451 1050 L N -0.598 120.570 121.223 -0.092 0.000 2.083 1050 L HA -0.181 4.160 4.340 0.001 0.000 0.209 1050 L C 2.478 179.053 176.870 -0.491 0.000 1.083 1050 L CA 1.603 56.337 54.840 -0.177 0.000 0.752 1050 L CB -0.424 41.561 42.059 -0.124 0.000 0.899 1050 L HN 0.380 nan 8.230 nan 0.000 0.433 1051 E N -1.476 118.311 120.200 -0.687 0.000 2.230 1051 E HA -0.073 4.277 4.350 0.001 0.000 0.192 1051 E C 1.021 177.040 176.600 -0.968 0.000 0.987 1051 E CA 0.566 56.294 56.400 -1.119 0.000 0.841 1051 E CB 0.351 29.350 29.700 -1.168 0.000 0.783 1051 E HN 0.534 nan 8.360 nan 0.000 0.481 1052 H N -1.954 116.929 119.070 -0.312 0.000 3.540 1052 H HA 0.253 4.809 4.556 0.000 0.000 0.259 1052 H C 0.612 175.887 175.328 -0.088 0.000 1.197 1052 H CA 0.208 56.128 56.048 -0.214 0.000 1.136 1052 H CB 0.654 30.212 29.762 -0.339 0.000 1.605 1052 H HN 0.017 nan 8.280 nan 0.000 0.657 1053 G N 0.904 109.718 108.800 0.023 0.000 2.543 1053 G HA2 0.385 4.346 3.960 0.001 0.000 0.290 1053 G HA3 0.385 4.346 3.960 0.001 0.000 0.290 1053 G C 0.093 175.016 174.900 0.039 0.000 1.310 1053 G CA -0.725 44.406 45.100 0.053 0.000 1.025 1053 G HN 0.063 nan 8.290 nan 0.000 0.502 1054 R N 0.282 120.810 120.500 0.046 0.000 2.539 1054 R HA 0.156 4.497 4.340 0.001 0.000 0.275 1054 R C -1.545 174.777 176.300 0.037 0.000 1.077 1054 R CA -1.242 54.880 56.100 0.037 0.000 1.097 1054 R CB 1.055 31.377 30.300 0.036 0.000 1.018 1054 R HN 0.238 nan 8.270 nan 0.000 0.483 1055 P HA -0.215 nan 4.420 nan 0.000 0.216 1055 P C 0.302 177.614 177.300 0.020 0.000 1.153 1055 P CA 1.406 64.521 63.100 0.025 0.000 0.858 1055 P CB 0.266 31.977 31.700 0.018 0.000 0.789 1056 E N -0.668 119.540 120.200 0.013 0.000 2.160 1056 E HA -0.185 4.165 4.350 0.001 0.000 0.195 1056 E C 1.688 178.283 176.600 -0.008 0.000 0.991 1056 E CA 1.240 57.637 56.400 -0.005 0.000 0.810 1056 E CB -0.769 28.926 29.700 -0.009 0.000 0.742 1056 E HN 0.369 nan 8.360 nan 0.000 0.466 1057 D N 0.612 121.039 120.400 0.044 0.000 2.103 1057 D HA -0.080 4.560 4.640 0.001 0.000 0.199 1057 D C 1.696 178.070 176.300 0.123 0.000 0.978 1057 D CA 0.924 55.001 54.000 0.128 0.000 0.829 1057 D CB -0.124 40.778 40.800 0.169 0.000 0.981 1057 D HN 0.128 nan 8.370 nan 0.000 0.464 1058 K N 0.813 121.259 120.400 0.075 0.000 2.044 1058 K HA -0.102 4.219 4.320 0.001 0.000 0.210 1058 K C 2.370 178.996 176.600 0.043 0.000 1.049 1058 K CA 1.134 57.457 56.287 0.060 0.000 0.927 1058 K CB -0.171 32.357 32.500 0.047 0.000 0.713 1058 K HN -0.099 nan 8.250 nan 0.000 0.443 1059 S N 1.008 116.719 115.700 0.018 0.000 2.372 1059 S HA -0.210 4.260 4.470 0.001 0.000 0.227 1059 S C 1.765 176.352 174.600 -0.021 0.000 1.044 1059 S CA 1.573 59.770 58.200 -0.004 0.000 1.050 1059 S CB -0.161 63.027 63.200 -0.020 0.000 0.901 1059 S HN 0.274 nan 8.310 nan 0.000 0.447 1060 K N 0.514 120.880 120.400 -0.057 0.000 2.009 1060 K HA -0.077 4.243 4.320 0.001 0.000 0.210 1060 K C 2.042 178.645 176.600 0.004 0.000 1.049 1060 K CA 1.540 57.764 56.287 -0.105 0.000 0.929 1060 K CB -0.403 31.859 32.500 -0.397 0.000 0.714 1060 K HN 0.334 nan 8.250 nan 0.000 0.440 1061 I N 0.457 121.076 120.570 0.081 0.000 2.127 1061 I HA -0.297 3.873 4.170 0.001 0.000 0.241 1061 I C 2.397 178.537 176.117 0.039 0.000 1.075 1061 I CA 1.068 62.418 61.300 0.084 0.000 1.334 1061 I CB -0.400 37.652 38.000 0.088 0.000 1.040 1061 I HN 0.032 nan 8.210 nan 0.000 0.405 1062 V N 1.046 120.978 119.914 0.030 0.000 2.469 1062 V HA -0.313 3.808 4.120 0.001 0.000 0.251 1062 V C 2.512 178.611 176.094 0.009 0.000 1.064 1062 V CA 2.196 64.508 62.300 0.019 0.000 1.066 1062 V CB -0.431 31.403 31.823 0.018 0.000 0.667 1062 V HN 0.472 nan 8.190 nan 0.000 0.461 1063 A N -0.979 121.842 122.820 0.001 0.000 2.067 1063 A HA -0.096 4.224 4.320 0.001 0.000 0.219 1063 A C 2.062 179.642 177.584 -0.007 0.000 1.158 1063 A CA 1.399 53.431 52.037 -0.008 0.000 0.661 1063 A CB -0.325 18.662 19.000 -0.022 0.000 0.801 1063 A HN 0.630 nan 8.150 nan 0.000 0.452 1064 E N -0.823 119.378 120.200 0.000 0.000 2.318 1064 E HA 0.009 4.360 4.350 0.001 0.000 0.193 1064 E C 1.303 177.901 176.600 -0.003 0.000 0.998 1064 E CA 0.375 56.774 56.400 -0.001 0.000 0.859 1064 E CB -0.046 29.659 29.700 0.009 0.000 0.812 1064 E HN 0.539 nan 8.360 nan 0.000 0.492 1065 I N 0.772 121.342 120.570 0.001 0.000 2.703 1065 I HA -0.051 4.120 4.170 0.001 0.000 0.259 1065 I C 0.734 176.851 176.117 0.001 0.000 1.151 1065 I CA 0.338 61.638 61.300 -0.000 0.000 1.470 1065 I CB -0.015 37.987 38.000 0.005 0.000 1.112 1065 I HN -0.193 nan 8.210 nan 0.000 0.437 1066 R N 0.138 120.639 120.500 0.002 0.000 2.570 1066 R HA 0.338 4.678 4.340 0.001 0.000 0.277 1066 R C 1.267 177.568 176.300 0.001 0.000 1.039 1066 R CA 1.099 57.200 56.100 0.002 0.000 1.065 1066 R CB -0.122 30.179 30.300 0.001 0.000 0.964 1066 R HN 0.422 nan 8.270 nan 0.000 0.428 1067 G N 1.987 110.789 108.800 0.004 0.000 2.213 1067 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 1067 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 1067 G C 0.339 175.242 174.900 0.006 0.000 0.991 1067 G CA 0.065 45.168 45.100 0.005 0.000 0.629 1067 G HN 0.668 nan 8.290 nan 0.000 0.517 1068 N N -0.174 118.529 118.700 0.005 0.000 2.184 1068 N HA 0.191 4.931 4.740 0.001 0.000 0.234 1068 N C 1.868 177.383 175.510 0.008 0.000 1.282 1068 N CA 0.620 53.673 53.050 0.005 0.000 0.877 1068 N CB 0.989 39.474 38.487 -0.003 0.000 1.184 1068 N HN 0.222 nan 8.380 nan 0.000 0.510 1069 V N 1.350 121.270 119.914 0.010 0.000 2.278 1069 V HA -0.275 3.845 4.120 0.001 0.000 0.251 1069 V C 2.448 178.553 176.094 0.018 0.000 1.062 1069 V CA 1.662 63.970 62.300 0.014 0.000 1.038 1069 V CB -0.450 31.382 31.823 0.015 0.000 0.646 1069 V HN 0.253 nan 8.190 nan 0.000 0.447 1070 L N 0.847 122.081 121.223 0.018 0.000 2.042 1070 L HA -0.136 4.204 4.340 0.001 0.000 0.210 1070 L C 2.457 179.342 176.870 0.025 0.000 1.076 1070 L CA 2.633 57.485 54.840 0.020 0.000 0.749 1070 L CB -0.563 41.509 42.059 0.021 0.000 0.893 1070 L HN 0.342 nan 8.230 nan 0.000 0.432 1071 V N -3.030 116.900 119.914 0.027 0.000 2.446 1071 V HA -0.123 3.997 4.120 0.001 0.000 0.244 1071 V C 2.338 178.463 176.094 0.052 0.000 1.039 1071 V CA 1.464 63.787 62.300 0.038 0.000 1.045 1071 V CB -0.908 30.936 31.823 0.034 0.000 0.681 1071 V HN 0.415 nan 8.190 nan 0.000 0.459 1072 L N 0.884 122.126 121.223 0.031 0.000 2.201 1072 L HA -0.077 4.263 4.340 0.001 0.000 0.212 1072 L C 2.775 179.676 176.870 0.051 0.000 1.105 1072 L CA 1.570 56.423 54.840 0.022 0.000 0.775 1072 L CB -0.604 41.444 42.059 -0.018 0.000 0.913 1072 L HN 0.362 nan 8.230 nan 0.000 0.440 1073 S N -0.584 115.145 115.700 0.047 0.000 2.423 1073 S HA -0.179 4.292 4.470 0.001 0.000 0.231 1073 S C 1.729 176.381 174.600 0.086 0.000 1.014 1073 S CA 1.080 59.314 58.200 0.058 0.000 0.965 1073 S CB -0.074 63.150 63.200 0.040 0.000 0.785 1073 S HN 0.513 nan 8.310 nan 0.000 0.495 1074 Q N -0.326 119.524 119.800 0.083 0.000 2.319 1074 Q HA 0.135 4.475 4.340 0.001 0.000 0.202 1074 Q C 0.226 176.278 176.000 0.087 0.000 0.896 1074 Q CA -0.025 55.841 55.803 0.106 0.000 0.942 1074 Q CB 0.308 29.082 28.738 0.060 0.000 1.083 1074 Q HN 0.485 nan 8.270 nan 0.000 0.510 1075 H N 1.328 120.353 119.070 -0.075 0.000 2.683 1075 H HA 0.049 4.605 4.556 0.001 0.000 0.339 1075 H C 0.805 175.844 175.328 -0.480 0.000 1.081 1075 H CA 0.618 56.543 56.048 -0.204 0.000 1.432 1075 H CB 1.179 30.864 29.762 -0.128 0.000 1.462 1075 H HN 0.022 nan 8.280 nan 0.000 0.557 1076 K N 3.672 123.480 120.400 -0.986 0.000 2.147 1076 K HA -0.106 4.215 4.320 0.001 0.000 0.205 1076 K C 0.896 177.058 176.600 -0.729 0.000 1.049 1076 K CA 1.450 56.894 56.287 -1.406 0.000 0.936 1076 K CB 0.144 31.773 32.500 -1.452 0.000 0.722 1076 K HN 0.539 nan 8.250 nan 0.000 0.446 1077 F N -0.791 119.115 119.950 -0.074 0.000 2.419 1077 F HA 0.197 4.724 4.527 0.001 0.000 0.283 1077 F C 2.354 178.107 175.800 -0.078 0.000 1.044 1077 F CA -0.021 57.940 58.000 -0.065 0.000 1.376 1077 F CB -0.023 38.970 39.000 -0.011 0.000 1.131 1077 F HN 0.016 nan 8.300 nan 0.000 0.585 1078 A N 0.466 123.376 122.820 0.150 0.000 2.015 1078 A HA -0.153 4.168 4.320 0.001 0.000 0.219 1078 A C 2.212 179.790 177.584 -0.010 0.000 1.163 1078 A CA 1.606 53.619 52.037 -0.040 0.000 0.646 1078 A CB -1.048 17.833 19.000 -0.199 0.000 0.806 1078 A HN 0.400 nan 8.150 nan 0.000 0.448 1079 S N 0.994 116.702 115.700 0.013 0.000 2.402 1079 S HA -0.265 4.205 4.470 0.001 0.000 0.233 1079 S C 1.443 176.051 174.600 0.013 0.000 1.030 1079 S CA 1.779 59.994 58.200 0.026 0.000 1.003 1079 S CB -0.880 62.353 63.200 0.055 0.000 0.813 1079 S HN 0.692 nan 8.310 nan 0.000 0.477 1080 N N 1.091 119.776 118.700 -0.026 0.000 2.270 1080 N HA 0.054 4.794 4.740 0.001 0.000 0.181 1080 N C 1.524 177.015 175.510 -0.032 0.000 1.016 1080 N CA 1.039 54.061 53.050 -0.048 0.000 0.870 1080 N CB -0.309 38.116 38.487 -0.104 0.000 0.979 1080 N HN 0.272 nan 8.380 nan 0.000 0.431 1081 V N 0.345 120.240 119.914 -0.031 0.000 2.323 1081 V HA -0.134 3.986 4.120 0.001 0.000 0.244 1081 V C 2.271 178.368 176.094 0.005 0.000 1.041 1081 V CA 1.323 63.612 62.300 -0.018 0.000 1.025 1081 V CB -0.542 31.267 31.823 -0.024 0.000 0.656 1081 V HN 0.295 nan 8.190 nan 0.000 0.451 1082 V N -0.407 119.512 119.914 0.008 0.000 2.568 1082 V HA -0.255 3.865 4.120 0.001 0.000 0.253 1082 V C 2.212 178.325 176.094 0.031 0.000 1.072 1082 V CA 2.339 64.651 62.300 0.020 0.000 1.084 1082 V CB -0.400 31.435 31.823 0.020 0.000 0.676 1082 V HN 0.664 nan 8.190 nan 0.000 0.469 1083 E N -0.037 120.184 120.200 0.034 0.000 2.031 1083 E HA -0.259 4.091 4.350 0.001 0.000 0.193 1083 E C 2.239 178.871 176.600 0.054 0.000 0.994 1083 E CA 1.712 58.138 56.400 0.043 0.000 0.800 1083 E CB -0.117 29.602 29.700 0.032 0.000 0.752 1083 E HN 0.487 nan 8.360 nan 0.000 0.447 1084 K N 0.184 120.623 120.400 0.065 0.000 2.209 1084 K HA -0.090 4.231 4.320 0.001 0.000 0.204 1084 K C 1.950 178.647 176.600 0.163 0.000 1.048 1084 K CA 0.687 57.063 56.287 0.148 0.000 0.940 1084 K CB -0.412 32.127 32.500 0.066 0.000 0.729 1084 K HN 0.168 nan 8.250 nan 0.000 0.451 1085 C N -0.638 118.710 119.300 0.080 0.000 2.446 1085 C HA -0.037 4.423 4.460 0.001 0.000 0.277 1085 C C 2.403 177.421 174.990 0.047 0.000 1.275 1085 C CA 0.492 59.549 59.018 0.064 0.000 1.727 1085 C CB -0.507 27.256 27.740 0.038 0.000 2.010 1085 C HN 0.211 nan 8.230 nan 0.000 0.486 1086 V N 0.352 120.285 119.914 0.031 0.000 2.626 1086 V HA -0.162 3.959 4.120 0.001 0.000 0.252 1086 V C 2.340 178.420 176.094 -0.024 0.000 1.067 1086 V CA 2.297 64.602 62.300 0.009 0.000 1.081 1086 V CB -0.855 30.976 31.823 0.013 0.000 0.686 1086 V HN 0.627 nan 8.190 nan 0.000 0.468 1087 T N -1.903 112.626 114.554 -0.041 0.000 3.031 1087 T HA 0.020 4.370 4.350 0.001 0.000 0.254 1087 T C 1.593 176.053 174.700 -0.400 0.000 1.060 1087 T CA 0.733 62.715 62.100 -0.196 0.000 1.135 1087 T CB -0.078 68.661 68.868 -0.214 0.000 0.896 1087 T HN 0.553 nan 8.240 nan 0.000 0.472 1088 H N -0.074 118.980 119.070 -0.026 0.000 2.885 1088 H HA 0.535 5.091 4.556 0.000 0.000 0.260 1088 H C 1.370 176.687 175.328 -0.019 0.000 0.985 1088 H CA 0.028 56.057 56.048 -0.031 0.000 1.210 1088 H CB 0.229 29.961 29.762 -0.051 0.000 1.466 1088 H HN 0.292 nan 8.280 nan 0.000 0.493 1089 A N 1.733 124.594 122.820 0.068 0.000 2.407 1089 A HA 0.175 4.496 4.320 0.001 0.000 0.257 1089 A C 0.868 178.463 177.584 0.020 0.000 1.131 1089 A CA 0.196 52.258 52.037 0.042 0.000 0.803 1089 A CB 0.027 19.044 19.000 0.028 0.000 1.083 1089 A HN 0.379 nan 8.150 nan 0.000 0.512 1090 S N -0.531 115.178 115.700 0.015 0.000 2.601 1090 S HA 0.316 4.786 4.470 0.001 0.000 0.271 1090 S C 1.083 175.684 174.600 0.002 0.000 1.305 1090 S CA -0.181 58.023 58.200 0.008 0.000 1.022 1090 S CB 0.822 64.026 63.200 0.007 0.000 0.940 1090 S HN 0.708 nan 8.310 nan 0.000 0.525 1091 R N 1.275 121.774 120.500 -0.001 0.000 2.317 1091 R HA -0.211 4.130 4.340 0.001 0.000 0.222 1091 R C 2.287 178.588 176.300 0.000 0.000 1.087 1091 R CA 2.525 58.624 56.100 -0.002 0.000 0.840 1091 R CB -1.999 28.301 30.300 -0.001 0.000 0.874 1091 R HN 0.846 nan 8.270 nan 0.000 0.418 1092 T N 0.932 115.487 114.554 0.001 0.000 2.684 1092 T HA -0.237 4.114 4.350 0.001 0.000 0.267 1092 T C 1.695 176.397 174.700 0.003 0.000 1.032 1092 T CA 2.166 64.267 62.100 0.002 0.000 1.155 1092 T CB -0.308 68.561 68.868 0.001 0.000 0.857 1092 T HN 0.450 nan 8.240 nan 0.000 0.457 1093 E N 0.141 120.343 120.200 0.003 0.000 2.072 1093 E HA -0.042 4.309 4.350 0.001 0.000 0.190 1093 E C 2.576 179.180 176.600 0.006 0.000 0.982 1093 E CA 0.657 57.059 56.400 0.005 0.000 0.803 1093 E CB -0.108 29.597 29.700 0.007 0.000 0.755 1093 E HN 0.336 nan 8.360 nan 0.000 0.453 1094 R N 0.483 120.986 120.500 0.004 0.000 2.105 1094 R HA -0.113 4.227 4.340 0.001 0.000 0.239 1094 R C 2.213 178.516 176.300 0.005 0.000 1.135 1094 R CA 1.345 57.447 56.100 0.003 0.000 0.967 1094 R CB -0.197 30.101 30.300 -0.004 0.000 0.861 1094 R HN 0.121 nan 8.270 nan 0.000 0.442 1095 A N -0.202 122.621 122.820 0.005 0.000 2.014 1095 A HA -0.052 4.269 4.320 0.001 0.000 0.218 1095 A C 2.077 179.666 177.584 0.009 0.000 1.163 1095 A CA 1.019 53.061 52.037 0.008 0.000 0.652 1095 A CB -0.052 18.952 19.000 0.007 0.000 0.808 1095 A HN 0.155 nan 8.150 nan 0.000 0.449 1096 V N -0.305 119.614 119.914 0.008 0.000 3.041 1096 V HA -0.088 4.033 4.120 0.001 0.000 0.260 1096 V C 2.241 178.340 176.094 0.010 0.000 1.105 1096 V CA 1.242 63.547 62.300 0.008 0.000 1.125 1096 V CB -0.444 31.383 31.823 0.006 0.000 0.730 1096 V HN 0.536 nan 8.190 nan 0.000 0.479 1097 L N -0.876 120.354 121.223 0.011 0.000 2.209 1097 L HA 0.042 4.383 4.340 0.001 0.000 0.207 1097 L C 2.173 179.051 176.870 0.014 0.000 1.094 1097 L CA 1.191 56.038 54.840 0.012 0.000 0.790 1097 L CB -0.261 41.806 42.059 0.013 0.000 0.932 1097 L HN 0.226 nan 8.230 nan 0.000 0.447 1098 I N -0.164 120.414 120.570 0.014 0.000 2.286 1098 I HA -0.243 3.928 4.170 0.001 0.000 0.245 1098 I C 2.087 178.217 176.117 0.020 0.000 1.104 1098 I CA 1.303 62.613 61.300 0.017 0.000 1.397 1098 I CB -0.299 37.711 38.000 0.017 0.000 1.072 1098 I HN 0.242 nan 8.210 nan 0.000 0.417 1099 D N 0.995 121.406 120.400 0.018 0.000 2.178 1099 D HA -0.251 4.389 4.640 0.001 0.000 0.201 1099 D C 2.090 178.402 176.300 0.020 0.000 0.980 1099 D CA 1.197 55.209 54.000 0.019 0.000 0.842 1099 D CB 0.084 40.893 40.800 0.015 0.000 0.948 1099 D HN 0.327 nan 8.370 nan 0.000 0.472 1100 E N -0.317 119.893 120.200 0.018 0.000 2.028 1100 E HA -0.169 4.181 4.350 0.001 0.000 0.191 1100 E C 2.206 178.819 176.600 0.023 0.000 0.988 1100 E CA 1.839 58.251 56.400 0.018 0.000 0.799 1100 E CB 0.039 29.749 29.700 0.015 0.000 0.755 1100 E HN 0.310 nan 8.360 nan 0.000 0.447 1101 V N -0.784 119.143 119.914 0.023 0.000 2.667 1101 V HA -0.185 3.936 4.120 0.001 0.000 0.252 1101 V C 2.326 178.441 176.094 0.034 0.000 1.065 1101 V CA 1.305 63.620 62.300 0.026 0.000 1.083 1101 V CB -0.841 30.995 31.823 0.022 0.000 0.692 1101 V HN 0.376 nan 8.190 nan 0.000 0.468 1102 C N 1.160 120.481 119.300 0.035 0.000 2.518 1102 C HA -0.036 4.425 4.460 0.001 0.000 0.279 1102 C C 2.749 177.767 174.990 0.046 0.000 1.279 1102 C CA 1.615 60.660 59.018 0.044 0.000 1.703 1102 C CB -1.128 26.637 27.740 0.042 0.000 2.072 1102 C HN 0.614 nan 8.230 nan 0.000 0.487 1103 T N 0.414 114.990 114.554 0.037 0.000 3.194 1103 T HA 0.109 4.460 4.350 0.001 0.000 0.251 1103 T C 0.236 174.956 174.700 0.034 0.000 1.132 1103 T CA 0.483 62.604 62.100 0.034 0.000 1.028 1103 T CB -0.233 68.650 68.868 0.026 0.000 0.976 1103 T HN 0.522 nan 8.240 nan 0.000 0.535 1104 M N 1.130 120.752 119.600 0.037 0.000 2.724 1104 M HA 0.539 5.019 4.480 0.001 0.000 0.310 1104 M C -1.582 174.745 176.300 0.046 0.000 1.217 1104 M CA -0.745 54.577 55.300 0.036 0.000 0.894 1104 M CB 1.893 34.512 32.600 0.031 0.000 1.719 1104 M HN -0.204 nan 8.290 nan 0.000 0.479 1105 N N 1.041 119.769 118.700 0.046 0.000 2.229 1105 N HA 0.418 5.159 4.740 0.001 0.000 0.298 1105 N C -1.852 173.691 175.510 0.055 0.000 1.114 1105 N CA -0.439 52.646 53.050 0.058 0.000 0.776 1105 N CB 1.970 40.489 38.487 0.054 0.000 1.501 1105 N HN 0.654 nan 8.380 nan 0.000 0.474 1106 D N -0.059 120.383 120.400 0.071 0.000 2.588 1106 D HA 0.604 5.244 4.640 0.001 0.000 0.268 1106 D C 1.203 177.546 176.300 0.072 0.000 1.176 1106 D CA -0.091 53.949 54.000 0.068 0.000 1.080 1106 D CB 0.571 41.417 40.800 0.076 0.000 1.186 1106 D HN 0.514 nan 8.370 nan 0.000 0.619 1107 G N -0.155 108.685 108.800 0.067 0.000 2.540 1107 G HA2 -0.209 3.751 3.960 0.001 0.000 1.025 1107 G HA3 -0.209 3.751 3.960 0.001 0.000 1.025 1107 G C -1.519 173.403 174.900 0.036 0.000 1.306 1107 G CA 0.682 45.813 45.100 0.052 0.000 0.900 1107 G HN 0.638 nan 8.290 nan 0.000 0.708 1108 P HA 0.088 nan 4.420 nan 0.000 0.252 1108 P C 0.149 177.374 177.300 -0.126 0.000 1.265 1108 P CA 0.922 63.981 63.100 -0.069 0.000 0.775 1108 P CB -0.161 31.473 31.700 -0.110 0.000 1.128 1109 H N -1.469 117.574 119.070 -0.044 0.000 2.797 1109 H HA 0.416 4.972 4.556 0.001 0.000 0.372 1109 H C -0.132 175.180 175.328 -0.027 0.000 1.168 1109 H CA -1.056 54.932 56.048 -0.100 0.000 1.163 1109 H CB 1.921 31.566 29.762 -0.197 0.000 1.778 1109 H HN -0.211 nan 8.280 nan 0.000 0.551 1110 S N 0.898 116.702 115.700 0.172 0.000 2.563 1110 S HA 0.044 4.515 4.470 0.001 0.000 0.284 1110 S C 1.278 175.937 174.600 0.099 0.000 1.331 1110 S CA 0.164 58.430 58.200 0.111 0.000 1.047 1110 S CB 0.722 63.987 63.200 0.109 0.000 0.859 1110 S HN 0.717 nan 8.310 nan 0.000 0.514 1111 A N 5.127 127.994 122.820 0.078 0.000 1.898 1111 A HA 0.023 4.343 4.320 0.001 0.000 0.216 1111 A C 2.092 179.697 177.584 0.036 0.000 1.181 1111 A CA 0.917 52.987 52.037 0.055 0.000 0.620 1111 A CB -0.612 18.415 19.000 0.044 0.000 0.819 1111 A HN 0.774 nan 8.150 nan 0.000 0.442 1112 L N -1.572 119.677 121.223 0.042 0.000 2.201 1112 L HA -0.144 4.197 4.340 0.001 0.000 0.212 1112 L C 2.304 179.162 176.870 -0.021 0.000 1.105 1112 L CA 1.691 56.540 54.840 0.015 0.000 0.775 1112 L CB -1.612 40.471 42.059 0.039 0.000 0.913 1112 L HN 0.647 nan 8.230 nan 0.000 0.440 1113 Y N 1.002 121.203 120.300 -0.165 0.000 2.181 1113 Y HA -0.257 4.293 4.550 0.001 0.000 0.288 1113 Y C 2.582 178.318 175.900 -0.273 0.000 1.146 1113 Y CA 2.141 60.045 58.100 -0.326 0.000 1.164 1113 Y CB -0.229 37.870 38.460 -0.600 0.000 0.982 1113 Y HN 0.110 nan 8.280 nan 0.000 0.515 1114 T N 0.640 115.110 114.554 -0.141 0.000 2.737 1114 T HA -0.179 4.172 4.350 0.001 0.000 0.265 1114 T C 1.903 176.476 174.700 -0.212 0.000 1.038 1114 T CA 1.943 63.935 62.100 -0.181 0.000 1.144 1114 T CB -0.263 68.582 68.868 -0.039 0.000 0.866 1114 T HN 0.333 nan 8.240 nan 0.000 0.434 1115 M N 1.301 120.815 119.600 -0.143 0.000 2.132 1115 M HA -0.013 4.468 4.480 0.001 0.000 0.263 1115 M C 2.506 178.700 176.300 -0.176 0.000 1.065 1115 M CA 1.485 56.710 55.300 -0.124 0.000 1.122 1115 M CB -0.655 31.907 32.600 -0.064 0.000 1.365 1115 M HN 0.339 nan 8.290 nan 0.000 0.411 1116 M N 0.938 120.412 119.600 -0.211 0.000 2.213 1116 M HA -0.144 4.337 4.480 0.001 0.000 0.263 1116 M C 1.436 177.555 176.300 -0.301 0.000 1.062 1116 M CA 1.680 56.846 55.300 -0.224 0.000 1.105 1116 M CB -0.853 31.627 32.600 -0.200 0.000 1.385 1116 M HN 0.164 nan 8.290 nan 0.000 0.417 1117 K N 0.345 120.474 120.400 -0.451 0.000 2.372 1117 K HA 0.259 4.579 4.320 0.001 0.000 0.200 1117 K C -0.692 175.715 176.600 -0.322 0.000 1.022 1117 K CA -0.121 55.799 56.287 -0.610 0.000 1.125 1117 K CB -0.003 31.757 32.500 -1.234 0.000 0.855 1117 K HN 0.271 nan 8.250 nan 0.000 0.524 1118 D N 1.721 121.973 120.400 -0.246 0.000 2.210 1118 D HA -0.008 4.633 4.640 0.001 0.000 0.249 1118 D C 1.053 177.102 176.300 -0.417 0.000 1.078 1118 D CA -0.354 53.515 54.000 -0.218 0.000 0.875 1118 D CB 1.667 42.366 40.800 -0.169 0.000 1.175 1118 D HN 0.116 nan 8.370 nan 0.000 0.440 1119 Q N 2.394 121.716 119.800 -0.796 0.000 2.156 1119 Q HA -0.291 4.049 4.340 0.001 0.000 0.211 1119 Q C 0.498 175.891 176.000 -1.011 0.000 0.995 1119 Q CA 1.884 56.687 55.803 -1.667 0.000 0.877 1119 Q CB 0.007 27.752 28.738 -1.656 0.000 0.920 1119 Q HN 0.780 nan 8.270 nan 0.000 0.416 1120 Y N -2.271 117.868 120.300 -0.268 0.000 2.559 1120 Y HA 0.308 4.859 4.550 0.001 0.000 0.279 1120 Y C 2.104 178.019 175.900 0.026 0.000 1.117 1120 Y CA 0.107 58.187 58.100 -0.033 0.000 1.263 1120 Y CB -0.008 38.422 38.460 -0.049 0.000 1.230 1120 Y HN 0.143 nan 8.280 nan 0.000 0.528 1121 A N 1.394 124.254 122.820 0.067 0.000 2.015 1121 A HA -0.223 4.097 4.320 0.001 0.000 0.219 1121 A C 1.774 179.338 177.584 -0.035 0.000 1.163 1121 A CA 1.769 53.825 52.037 0.031 0.000 0.646 1121 A CB -1.098 17.896 19.000 -0.010 0.000 0.806 1121 A HN 0.710 nan 8.150 nan 0.000 0.448 1122 N N -1.265 117.336 118.700 -0.165 0.000 2.272 1122 N HA -0.238 4.502 4.740 0.001 0.000 0.185 1122 N C 1.273 176.658 175.510 -0.208 0.000 1.014 1122 N CA 2.007 54.916 53.050 -0.235 0.000 0.870 1122 N CB -0.808 37.476 38.487 -0.338 0.000 0.975 1122 N HN 0.591 nan 8.380 nan 0.000 0.433 1123 Y N -0.123 120.155 120.300 -0.036 0.000 2.314 1123 Y HA 0.049 4.600 4.550 0.001 0.000 0.293 1123 Y C 2.331 178.222 175.900 -0.015 0.000 1.129 1123 Y CA 0.556 58.640 58.100 -0.026 0.000 1.201 1123 Y CB -0.087 38.362 38.460 -0.017 0.000 0.999 1123 Y HN -0.012 nan 8.280 nan 0.000 0.541 1124 V N -1.048 118.949 119.914 0.137 0.000 2.427 1124 V HA -0.235 3.886 4.120 0.001 0.000 0.248 1124 V C 2.108 178.225 176.094 0.038 0.000 1.051 1124 V CA 1.418 63.764 62.300 0.077 0.000 1.048 1124 V CB -0.681 31.177 31.823 0.059 0.000 0.666 1124 V HN 0.243 nan 8.190 nan 0.000 0.456 1125 V N -0.368 119.553 119.914 0.013 0.000 2.427 1125 V HA -0.274 3.846 4.120 0.001 0.000 0.248 1125 V C 2.448 178.542 176.094 -0.000 0.000 1.051 1125 V CA 1.797 64.094 62.300 -0.006 0.000 1.048 1125 V CB -0.659 31.142 31.823 -0.035 0.000 0.666 1125 V HN 0.586 nan 8.190 nan 0.000 0.456 1126 Q N -0.334 119.472 119.800 0.010 0.000 2.084 1126 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 1126 Q C 2.352 178.368 176.000 0.027 0.000 0.978 1126 Q CA 1.510 57.326 55.803 0.023 0.000 0.844 1126 Q CB -0.210 28.558 28.738 0.050 0.000 0.898 1126 Q HN 0.369 nan 8.270 nan 0.000 0.426 1127 K N 0.730 121.153 120.400 0.037 0.000 2.057 1127 K HA -0.058 4.262 4.320 0.001 0.000 0.207 1127 K C 1.872 178.477 176.600 0.009 0.000 1.049 1127 K CA 1.390 57.691 56.287 0.024 0.000 0.931 1127 K CB -0.054 32.464 32.500 0.031 0.000 0.714 1127 K HN 0.162 nan 8.250 nan 0.000 0.440 1128 M N -0.452 119.155 119.600 0.011 0.000 2.132 1128 M HA -0.115 4.366 4.480 0.001 0.000 0.263 1128 M C 2.004 178.306 176.300 0.002 0.000 1.065 1128 M CA 1.467 56.770 55.300 0.006 0.000 1.122 1128 M CB -0.337 32.269 32.600 0.009 0.000 1.365 1128 M HN 0.064 nan 8.290 nan 0.000 0.411 1129 I N 0.476 121.044 120.570 -0.003 0.000 2.208 1129 I HA -0.325 3.845 4.170 0.001 0.000 0.245 1129 I C 1.807 177.919 176.117 -0.008 0.000 1.097 1129 I CA 1.278 62.571 61.300 -0.013 0.000 1.363 1129 I CB -0.669 37.312 38.000 -0.033 0.000 1.051 1129 I HN 0.289 nan 8.210 nan 0.000 0.413 1130 D N 0.688 121.085 120.400 -0.005 0.000 2.077 1130 D HA -0.168 4.472 4.640 0.001 0.000 0.193 1130 D C 2.200 178.496 176.300 -0.006 0.000 0.989 1130 D CA 1.827 55.824 54.000 -0.004 0.000 0.831 1130 D CB -0.789 40.009 40.800 -0.004 0.000 0.979 1130 D HN 0.341 nan 8.370 nan 0.000 0.449 1131 V N -0.859 119.048 119.914 -0.011 0.000 2.970 1131 V HA 0.187 4.308 4.120 0.001 0.000 0.260 1131 V C 1.034 177.126 176.094 -0.004 0.000 1.100 1131 V CA 0.588 62.879 62.300 -0.015 0.000 1.122 1131 V CB -1.190 30.616 31.823 -0.027 0.000 0.721 1131 V HN 0.143 nan 8.190 nan 0.000 0.483 1132 A N 1.211 124.034 122.820 0.004 0.000 2.531 1132 A HA 0.242 4.562 4.320 0.001 0.000 0.236 1132 A C 0.387 177.981 177.584 0.017 0.000 1.062 1132 A CA 0.008 52.053 52.037 0.012 0.000 0.760 1132 A CB -0.180 18.831 19.000 0.018 0.000 0.995 1132 A HN 0.705 nan 8.150 nan 0.000 0.501 1133 E N 3.355 123.566 120.200 0.018 0.000 2.174 1133 E HA 0.252 4.603 4.350 0.001 0.000 0.282 1133 E C -1.812 174.805 176.600 0.027 0.000 0.992 1133 E CA -1.703 54.709 56.400 0.020 0.000 0.803 1133 E CB 0.897 30.605 29.700 0.013 0.000 1.090 1133 E HN 0.429 nan 8.360 nan 0.000 0.396 1134 P HA -0.372 nan 4.420 nan 0.000 0.230 1134 P C 1.283 178.608 177.300 0.041 0.000 0.769 1134 P CA 2.546 65.670 63.100 0.040 0.000 1.097 1134 P CB -0.269 31.447 31.700 0.025 0.000 0.679 1135 G N -1.382 107.434 108.800 0.026 0.000 2.459 1135 G HA2 -0.344 3.616 3.960 0.001 0.000 0.217 1135 G HA3 -0.344 3.616 3.960 0.001 0.000 0.217 1135 G C 1.647 176.565 174.900 0.029 0.000 1.183 1135 G CA 1.566 46.679 45.100 0.020 0.000 0.776 1135 G HN 0.462 nan 8.290 nan 0.000 0.552 1136 Q N -0.154 119.664 119.800 0.030 0.000 2.079 1136 Q HA -0.012 4.329 4.340 0.001 0.000 0.200 1136 Q C 2.558 178.586 176.000 0.048 0.000 0.974 1136 Q CA 1.401 57.224 55.803 0.033 0.000 0.840 1136 Q CB -0.196 28.557 28.738 0.025 0.000 0.898 1136 Q HN 0.494 nan 8.270 nan 0.000 0.430 1137 R N -0.349 120.184 120.500 0.056 0.000 2.152 1137 R HA -0.158 4.182 4.340 0.001 0.000 0.232 1137 R C 2.177 178.550 176.300 0.122 0.000 1.117 1137 R CA 1.792 57.936 56.100 0.073 0.000 0.981 1137 R CB -0.117 30.230 30.300 0.078 0.000 0.870 1137 R HN 0.203 nan 8.270 nan 0.000 0.451 1138 K N 0.642 121.125 120.400 0.138 0.000 2.211 1138 K HA 0.065 4.385 4.320 0.001 0.000 0.201 1138 K C 1.844 178.541 176.600 0.161 0.000 1.052 1138 K CA 1.001 57.408 56.287 0.199 0.000 0.973 1138 K CB -0.539 32.041 32.500 0.134 0.000 0.766 1138 K HN 0.207 nan 8.250 nan 0.000 0.466 1139 I N 0.950 121.582 120.570 0.102 0.000 2.118 1139 I HA -0.290 3.881 4.170 0.001 0.000 0.241 1139 I C 2.296 178.491 176.117 0.130 0.000 1.070 1139 I CA 1.501 62.858 61.300 0.096 0.000 1.327 1139 I CB -0.353 37.681 38.000 0.056 0.000 1.034 1139 I HN 0.120 nan 8.210 nan 0.000 0.405 1140 V N 0.382 120.353 119.914 0.096 0.000 2.490 1140 V HA -0.270 3.850 4.120 0.001 0.000 0.250 1140 V C 2.463 178.602 176.094 0.075 0.000 1.061 1140 V CA 1.394 63.739 62.300 0.075 0.000 1.064 1140 V CB -0.533 31.315 31.823 0.041 0.000 0.670 1140 V HN 0.401 nan 8.190 nan 0.000 0.461 1141 M N -0.818 118.840 119.600 0.096 0.000 2.296 1141 M HA -0.110 4.371 4.480 0.001 0.000 0.265 1141 M C 2.141 178.527 176.300 0.142 0.000 1.064 1141 M CA 1.549 56.896 55.300 0.078 0.000 1.109 1141 M CB -1.296 31.354 32.600 0.085 0.000 1.396 1141 M HN 0.490 nan 8.290 nan 0.000 0.430 1142 H N -0.103 119.022 119.070 0.091 0.000 2.529 1142 H HA -0.024 4.533 4.556 0.001 0.000 0.277 1142 H C 1.346 176.701 175.328 0.045 0.000 0.999 1142 H CA 1.003 57.092 56.048 0.068 0.000 1.256 1142 H CB 0.524 30.322 29.762 0.060 0.000 1.402 1142 H HN 0.130 nan 8.280 nan 0.000 0.566 1143 K N 0.070 120.532 120.400 0.103 0.000 2.314 1143 K HA 0.146 4.467 4.320 0.001 0.000 0.198 1143 K C 1.855 178.496 176.600 0.068 0.000 1.045 1143 K CA 0.267 56.600 56.287 0.076 0.000 0.988 1143 K CB 0.430 32.991 32.500 0.101 0.000 0.783 1143 K HN 0.299 nan 8.250 nan 0.000 0.484 1144 I N -1.022 119.576 120.570 0.047 0.000 3.616 1144 I HA 0.030 4.201 4.170 0.001 0.000 0.296 1144 I C 2.095 178.227 176.117 0.024 0.000 1.226 1144 I CA -0.022 61.323 61.300 0.074 0.000 1.394 1144 I CB 0.046 38.063 38.000 0.029 0.000 1.171 1144 I HN 0.032 nan 8.210 nan 0.000 0.442 1145 R N 2.200 122.679 120.500 -0.034 0.000 2.103 1145 R HA -0.170 4.171 4.340 0.001 0.000 0.242 1145 R C -0.760 175.469 176.300 -0.119 0.000 1.142 1145 R CA 1.932 58.000 56.100 -0.053 0.000 0.960 1145 R CB -1.055 29.219 30.300 -0.043 0.000 0.858 1145 R HN 0.196 nan 8.270 nan 0.000 0.439 1146 P HA -0.043 nan 4.420 nan 0.000 0.239 1146 P C -0.633 176.359 177.300 -0.512 0.000 1.184 1146 P CA 1.262 64.118 63.100 -0.406 0.000 0.760 1146 P CB 0.131 31.502 31.700 -0.548 0.000 0.884 1147 H N -2.375 116.705 119.070 0.017 0.000 2.587 1147 H HA 0.293 4.849 4.556 0.001 0.000 0.245 1147 H C 1.322 176.685 175.328 0.057 0.000 1.238 1147 H CA -0.282 55.808 56.048 0.070 0.000 0.963 1147 H CB -0.086 29.772 29.762 0.159 0.000 1.904 1147 H HN 0.010 nan 8.280 nan 0.000 0.584 1148 I N 0.485 121.119 120.570 0.107 0.000 2.141 1148 I HA -0.189 3.981 4.170 0.001 0.000 0.236 1148 I C 2.596 178.766 176.117 0.088 0.000 1.071 1148 I CA 1.144 62.490 61.300 0.076 0.000 1.345 1148 I CB -0.274 37.749 38.000 0.038 0.000 1.066 1148 I HN 0.443 nan 8.210 nan 0.000 0.406 1149 A N 0.529 123.399 122.820 0.083 0.000 1.940 1149 A HA -0.301 4.020 4.320 0.001 0.000 0.221 1149 A C 2.353 180.004 177.584 0.111 0.000 1.190 1149 A CA 2.922 55.008 52.037 0.081 0.000 0.647 1149 A CB -1.328 17.716 19.000 0.074 0.000 0.821 1149 A HN 0.465 nan 8.150 nan 0.000 0.457 1150 T N -0.222 114.429 114.554 0.161 0.000 2.732 1150 T HA -0.036 4.315 4.350 0.001 0.000 0.261 1150 T C 1.832 176.652 174.700 0.201 0.000 1.040 1150 T CA 1.093 63.312 62.100 0.199 0.000 1.145 1150 T CB -0.367 68.653 68.868 0.253 0.000 0.866 1150 T HN 0.367 nan 8.240 nan 0.000 0.427 1151 L N 0.685 121.978 121.223 0.116 0.000 2.089 1151 L HA -0.204 4.137 4.340 0.001 0.000 0.213 1151 L C 2.815 179.751 176.870 0.110 0.000 1.079 1151 L CA 1.587 56.467 54.840 0.066 0.000 0.758 1151 L CB -0.274 41.796 42.059 0.019 0.000 0.891 1151 L HN 0.233 nan 8.230 nan 0.000 0.433 1152 R N 0.037 120.587 120.500 0.084 0.000 2.152 1152 R HA -0.136 4.205 4.340 0.001 0.000 0.232 1152 R C 1.383 177.706 176.300 0.039 0.000 1.117 1152 R CA 1.181 57.310 56.100 0.048 0.000 0.981 1152 R CB 0.007 30.327 30.300 0.033 0.000 0.870 1152 R HN 0.455 nan 8.270 nan 0.000 0.451 1153 K N -0.718 119.719 120.400 0.062 0.000 2.520 1153 K HA 0.063 4.383 4.320 0.001 0.000 0.205 1153 K C -0.706 175.815 176.600 -0.131 0.000 1.035 1153 K CA 0.162 56.424 56.287 -0.041 0.000 1.188 1153 K CB 0.353 32.798 32.500 -0.092 0.000 0.894 1153 K HN 0.099 nan 8.250 nan 0.000 0.497 1154 Y N 0.648 120.895 120.300 -0.088 0.000 2.345 1154 Y HA 0.102 4.652 4.550 0.001 0.000 0.331 1154 Y C 1.295 177.117 175.900 -0.129 0.000 0.959 1154 Y CA -0.501 57.521 58.100 -0.130 0.000 1.204 1154 Y CB 1.982 40.370 38.460 -0.119 0.000 1.135 1154 Y HN 0.003 nan 8.280 nan 0.000 0.477 1155 T N 2.067 116.571 114.554 -0.084 0.000 2.803 1155 T HA -0.223 4.128 4.350 0.001 0.000 0.269 1155 T C 1.019 175.718 174.700 -0.002 0.000 1.052 1155 T CA 1.565 63.622 62.100 -0.073 0.000 1.136 1155 T CB -0.311 68.469 68.868 -0.148 0.000 0.864 1155 T HN 0.495 nan 8.240 nan 0.000 0.467 1156 Y N 1.050 121.358 120.300 0.013 0.000 2.621 1156 Y HA 0.327 4.877 4.550 0.001 0.000 0.330 1156 Y C 1.953 177.776 175.900 -0.128 0.000 1.219 1156 Y CA -0.657 57.381 58.100 -0.103 0.000 1.286 1156 Y CB -0.777 37.609 38.460 -0.124 0.000 1.053 1156 Y HN 0.271 nan 8.280 nan 0.000 0.498 1157 G N -1.716 107.127 108.800 0.072 0.000 3.738 1157 G HA2 0.121 4.082 3.960 0.001 0.000 0.241 1157 G HA3 0.121 4.082 3.960 0.001 0.000 0.241 1157 G C 1.275 176.195 174.900 0.034 0.000 1.068 1157 G CA 0.066 45.179 45.100 0.021 0.000 0.899 1157 G HN 0.197 nan 8.290 nan 0.000 0.519 1158 K N 0.556 120.995 120.400 0.064 0.000 2.743 1158 K HA 0.267 4.588 4.320 0.001 0.000 0.219 1158 K C 0.965 177.588 176.600 0.038 0.000 1.003 1158 K CA 0.342 56.654 56.287 0.042 0.000 1.156 1158 K CB -1.131 31.395 32.500 0.045 0.000 0.932 1158 K HN 0.626 nan 8.250 nan 0.000 0.490 1159 H N -2.027 117.015 119.070 -0.047 0.000 3.580 1159 H HA 0.199 4.755 4.556 0.001 0.000 0.245 1159 H C 1.198 176.492 175.328 -0.056 0.000 1.015 1159 H CA 0.054 56.078 56.048 -0.041 0.000 1.113 1159 H CB 0.801 30.545 29.762 -0.030 0.000 1.469 1159 H HN 0.259 nan 8.280 nan 0.000 0.554 1160 I N 1.328 121.927 120.570 0.049 0.000 2.130 1160 I HA -0.225 3.945 4.170 0.001 0.000 0.232 1160 I C 2.560 178.644 176.117 -0.054 0.000 1.064 1160 I CA 0.935 62.223 61.300 -0.019 0.000 1.338 1160 I CB -1.032 36.943 38.000 -0.042 0.000 1.084 1160 I HN 0.143 nan 8.210 nan 0.000 0.404 1161 L N 1.370 122.565 121.223 -0.048 0.000 2.077 1161 L HA -0.358 3.982 4.340 0.001 0.000 0.231 1161 L C 2.595 179.411 176.870 -0.091 0.000 1.100 1161 L CA 3.042 57.847 54.840 -0.058 0.000 0.819 1161 L CB -0.675 41.363 42.059 -0.036 0.000 0.913 1161 L HN 0.359 nan 8.230 nan 0.000 0.446 1162 A N -1.536 121.222 122.820 -0.103 0.000 1.997 1162 A HA -0.336 3.984 4.320 0.001 0.000 0.221 1162 A C 2.244 179.743 177.584 -0.143 0.000 1.172 1162 A CA 2.453 54.409 52.037 -0.135 0.000 0.645 1162 A CB -0.590 18.294 19.000 -0.194 0.000 0.813 1162 A HN 0.591 nan 8.150 nan 0.000 0.454 1163 K N -1.125 119.195 120.400 -0.133 0.000 2.031 1163 K HA -0.003 4.317 4.320 0.001 0.000 0.205 1163 K C 1.869 178.309 176.600 -0.267 0.000 1.049 1163 K CA 1.155 57.345 56.287 -0.162 0.000 0.939 1163 K CB -0.327 32.097 32.500 -0.126 0.000 0.717 1163 K HN 0.396 nan 8.250 nan 0.000 0.438 1164 L N 1.774 122.839 121.223 -0.263 0.000 2.131 1164 L HA -0.145 4.196 4.340 0.001 0.000 0.210 1164 L C 1.955 178.638 176.870 -0.311 0.000 1.092 1164 L CA 1.827 56.460 54.840 -0.345 0.000 0.759 1164 L CB -0.429 41.512 42.059 -0.197 0.000 0.903 1164 L HN 0.247 nan 8.230 nan 0.000 0.435 1165 E N 0.034 120.100 120.200 -0.223 0.000 2.046 1165 E HA -0.257 4.094 4.350 0.001 0.000 0.190 1165 E C 1.867 178.200 176.600 -0.446 0.000 0.982 1165 E CA 0.745 57.015 56.400 -0.216 0.000 0.800 1165 E CB -0.247 29.368 29.700 -0.141 0.000 0.756 1165 E HN 0.497 nan 8.360 nan 0.000 0.449 1166 K N 0.766 120.938 120.400 -0.379 0.000 2.587 1166 K HA -0.191 4.129 4.320 0.001 0.000 0.196 1166 K C 0.758 177.166 176.600 -0.321 0.000 1.046 1166 K CA 1.323 57.392 56.287 -0.364 0.000 0.930 1166 K CB -0.182 32.205 32.500 -0.189 0.000 0.771 1166 K HN 0.400 nan 8.250 nan 0.000 0.492 1167 Y N -1.439 118.556 120.300 -0.509 0.000 2.795 1167 Y HA 0.114 4.664 4.550 0.000 0.000 0.274 1167 Y C -0.051 176.029 175.900 0.299 0.000 1.035 1167 Y CA -1.807 56.199 58.100 -0.156 0.000 1.252 1167 Y CB -1.229 37.208 38.460 -0.037 0.000 1.399 1167 Y HN 0.143 nan 8.280 nan 0.000 0.579 1168 Y N 0.000 120.554 120.300 0.424 0.000 2.660 1168 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 1168 Y CA 0.000 58.227 58.100 0.212 0.000 1.940 1168 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 1168 Y HN 0.000 nan 8.280 nan 0.000 0.758