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 1m8y_1_A 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 0.000 174.920 174.900 0.033 0.000 0.946 828 G CA 0.000 45.116 45.100 0.027 0.000 0.502 829 R N 0.143 120.661 120.500 0.031 0.000 2.668 829 R HA 0.681 5.021 4.340 0.001 0.000 0.268 829 R C 1.110 177.443 176.300 0.055 0.000 1.232 829 R CA 0.110 56.232 56.100 0.037 0.000 1.166 829 R CB 0.550 30.858 30.300 0.014 0.000 1.179 829 R HN 0.499 nan 8.270 nan 0.000 0.606 830 S N -0.493 115.254 115.700 0.078 0.000 2.730 830 S HA 0.190 4.661 4.470 0.001 0.000 0.284 830 S C 1.017 175.661 174.600 0.073 0.000 1.153 830 S CA -0.798 57.466 58.200 0.106 0.000 0.995 830 S CB 1.732 65.053 63.200 0.201 0.000 1.058 830 S HN 0.610 nan 8.310 nan 0.000 0.552 831 R N -0.381 120.165 120.500 0.076 0.000 2.073 831 R HA -0.009 4.332 4.340 0.001 0.000 0.229 831 R C 1.995 178.337 176.300 0.071 0.000 1.120 831 R CA 1.340 57.480 56.100 0.066 0.000 0.967 831 R CB -1.422 28.918 30.300 0.067 0.000 0.862 831 R HN 0.715 nan 8.270 nan 0.000 0.436 832 L N 1.191 122.421 121.223 0.012 0.000 2.017 832 L HA -0.124 4.216 4.340 0.001 0.000 0.208 832 L C 2.344 179.254 176.870 0.067 0.000 1.073 832 L CA 1.467 56.275 54.840 -0.052 0.000 0.745 832 L CB -0.696 41.139 42.059 -0.372 0.000 0.894 832 L HN 0.245 nan 8.230 nan 0.000 0.432 833 L N -0.717 120.548 121.223 0.070 0.000 2.056 833 L HA -0.128 4.213 4.340 0.001 0.000 0.207 833 L C 2.443 179.320 176.870 0.011 0.000 1.078 833 L CA 1.564 56.356 54.840 -0.080 0.000 0.749 833 L CB -0.793 41.091 42.059 -0.290 0.000 0.901 833 L HN 0.267 nan 8.230 nan 0.000 0.433 834 E N 0.255 120.473 120.200 0.030 0.000 2.049 834 E HA -0.253 4.097 4.350 0.001 0.000 0.198 834 E C 1.818 178.451 176.600 0.056 0.000 1.007 834 E CA 1.755 58.173 56.400 0.029 0.000 0.809 834 E CB -0.410 29.310 29.700 0.033 0.000 0.749 834 E HN 0.606 nan 8.360 nan 0.000 0.450 835 D N -0.703 119.781 120.400 0.140 0.000 2.348 835 D HA -0.109 4.531 4.640 0.001 0.000 0.216 835 D C 1.616 178.065 176.300 0.250 0.000 0.970 835 D CA 0.329 54.435 54.000 0.177 0.000 0.889 835 D CB -0.201 40.772 40.800 0.288 0.000 0.912 835 D HN 0.159 nan 8.370 nan 0.000 0.524 836 F N 1.161 121.175 119.950 0.108 0.000 2.446 836 F HA 0.129 4.656 4.527 0.001 0.000 0.292 836 F C 2.217 177.958 175.800 -0.100 0.000 1.096 836 F CA 0.358 58.379 58.000 0.035 0.000 1.438 836 F CB 0.111 39.086 39.000 -0.040 0.000 1.107 836 F HN -0.295 nan 8.300 nan 0.000 0.546 837 R N 0.354 120.756 120.500 -0.163 0.000 2.092 837 R HA -0.106 4.234 4.340 0.001 0.000 0.231 837 R C 1.270 177.385 176.300 -0.309 0.000 1.119 837 R CA 1.500 57.435 56.100 -0.276 0.000 0.970 837 R CB -0.350 29.891 30.300 -0.099 0.000 0.864 837 R HN 0.214 nan 8.270 nan 0.000 0.440 838 N N 1.310 119.895 118.700 -0.192 0.000 2.383 838 N HA -0.098 4.642 4.740 0.001 0.000 0.192 838 N C -0.404 174.988 175.510 -0.196 0.000 1.141 838 N CA 0.260 53.210 53.050 -0.165 0.000 0.851 838 N CB -0.053 38.376 38.487 -0.097 0.000 0.976 838 N HN 0.248 nan 8.380 nan 0.000 0.465 839 N N 1.256 119.788 118.700 -0.279 0.000 2.648 839 N HA -0.191 4.550 4.740 0.001 0.000 0.265 839 N C -0.611 174.800 175.510 -0.164 0.000 1.100 839 N CA 0.443 53.330 53.050 -0.272 0.000 0.715 839 N CB -0.650 37.681 38.487 -0.259 0.000 0.881 839 N HN 0.379 nan 8.380 nan 0.000 0.548 840 R N 0.990 121.414 120.500 -0.125 0.000 2.629 840 R HA 0.111 4.452 4.340 0.001 0.000 0.408 840 R C -0.669 175.436 176.300 -0.325 0.000 1.057 840 R CA -0.071 55.907 56.100 -0.202 0.000 1.119 840 R CB 0.495 30.651 30.300 -0.240 0.000 1.403 840 R HN 0.259 nan 8.270 nan 0.000 0.576 841 Y N 0.788 121.084 120.300 -0.007 0.000 2.497 841 Y HA 0.229 4.779 4.550 0.001 0.000 0.333 841 Y C -1.700 174.237 175.900 0.060 0.000 1.046 841 Y CA -2.008 56.118 58.100 0.043 0.000 1.160 841 Y CB 1.263 39.787 38.460 0.106 0.000 1.123 841 Y HN -0.011 nan 8.280 nan 0.000 0.638 842 P HA 0.003 nan 4.420 nan 0.000 0.239 842 P C -0.302 177.080 177.300 0.137 0.000 1.184 842 P CA 0.985 64.148 63.100 0.104 0.000 0.760 842 P CB 0.381 32.103 31.700 0.035 0.000 0.884 843 N N -1.133 117.665 118.700 0.164 0.000 2.307 843 N HA 0.138 4.878 4.740 0.001 0.000 0.248 843 N C -0.345 175.259 175.510 0.156 0.000 1.322 843 N CA -0.408 52.730 53.050 0.146 0.000 0.861 843 N CB -0.018 38.530 38.487 0.100 0.000 1.303 843 N HN -0.031 nan 8.380 nan 0.000 0.498 844 L N 1.409 122.733 121.223 0.168 0.000 2.506 844 L HA 0.116 4.457 4.340 0.001 0.000 0.281 844 L C -0.071 176.921 176.870 0.203 0.000 1.228 844 L CA 0.863 55.735 54.840 0.053 0.000 0.850 844 L CB 0.391 42.297 42.059 -0.254 0.000 1.110 844 L HN 0.183 nan 8.230 nan 0.000 0.496 845 Q N 3.812 123.675 119.800 0.105 0.000 2.399 845 Q HA 0.322 4.662 4.340 0.001 0.000 0.276 845 Q C 0.853 176.908 176.000 0.092 0.000 1.098 845 Q CA -0.743 55.136 55.803 0.127 0.000 0.827 845 Q CB 1.553 30.318 28.738 0.045 0.000 1.386 845 Q HN 0.663 nan 8.270 nan 0.000 0.443 846 L N 0.386 121.648 121.223 0.064 0.000 2.127 846 L HA -0.190 4.150 4.340 0.001 0.000 0.211 846 L C 2.165 179.017 176.870 -0.029 0.000 1.089 846 L CA 1.198 56.049 54.840 0.018 0.000 0.757 846 L CB -0.296 41.748 42.059 -0.024 0.000 0.899 846 L HN 0.528 nan 8.230 nan 0.000 0.434 847 R N 0.876 121.363 120.500 -0.023 0.000 2.152 847 R HA -0.158 4.183 4.340 0.001 0.000 0.232 847 R C 1.813 178.081 176.300 -0.053 0.000 1.117 847 R CA 1.348 57.431 56.100 -0.029 0.000 0.981 847 R CB -0.142 30.148 30.300 -0.016 0.000 0.870 847 R HN 0.446 nan 8.270 nan 0.000 0.451 848 E N -0.320 119.830 120.200 -0.083 0.000 2.474 848 E HA 0.024 4.375 4.350 0.001 0.000 0.194 848 E C 0.883 177.345 176.600 -0.230 0.000 1.041 848 E CA 0.629 56.949 56.400 -0.133 0.000 0.874 848 E CB 0.182 29.797 29.700 -0.143 0.000 0.914 848 E HN 0.576 nan 8.360 nan 0.000 0.498 849 I N -2.559 117.850 120.570 -0.269 0.000 3.889 849 I HA 0.407 4.578 4.170 0.001 0.000 0.332 849 I C 0.572 176.581 176.117 -0.181 0.000 1.493 849 I CA -0.751 60.293 61.300 -0.425 0.000 1.158 849 I CB 0.343 37.821 38.000 -0.870 0.000 1.117 849 I HN -0.243 nan 8.210 nan 0.000 0.411 850 A N 1.226 124.000 122.820 -0.077 0.000 2.466 850 A HA 0.478 4.798 4.320 0.001 0.000 0.238 850 A C 1.633 179.212 177.584 -0.009 0.000 1.074 850 A CA 0.718 52.733 52.037 -0.036 0.000 0.774 850 A CB -0.381 18.601 19.000 -0.030 0.000 1.015 850 A HN 1.199 nan 8.150 nan 0.000 0.498 851 G N -0.203 108.547 108.800 -0.084 0.000 2.212 851 G HA2 -0.264 3.697 3.960 0.001 0.000 0.266 851 G HA3 -0.264 3.697 3.960 0.001 0.000 0.266 851 G C 0.614 175.277 174.900 -0.395 0.000 0.978 851 G CA 0.928 45.899 45.100 -0.216 0.000 0.632 851 G HN 1.022 nan 8.290 nan 0.000 0.537 852 H N -0.573 118.446 119.070 -0.084 0.000 3.170 852 H HA 0.240 4.797 4.556 0.001 0.000 0.264 852 H C 2.532 177.860 175.328 0.001 0.000 1.113 852 H CA 0.152 56.176 56.048 -0.040 0.000 1.194 852 H CB 0.264 29.960 29.762 -0.110 0.000 1.553 852 H HN 0.314 nan 8.280 nan 0.000 0.538 853 I N 1.034 121.625 120.570 0.036 0.000 2.181 853 I HA -0.335 3.836 4.170 0.001 0.000 0.247 853 I C 2.463 178.653 176.117 0.122 0.000 1.081 853 I CA 1.435 62.772 61.300 0.061 0.000 1.340 853 I CB -0.717 37.299 38.000 0.028 0.000 1.036 853 I HN 0.212 nan 8.210 nan 0.000 0.417 854 M N 0.623 120.268 119.600 0.075 0.000 2.080 854 M HA -0.232 4.248 4.480 0.001 0.000 0.260 854 M C 2.283 178.655 176.300 0.120 0.000 1.068 854 M CA 1.882 57.223 55.300 0.068 0.000 1.109 854 M CB -0.470 32.143 32.600 0.023 0.000 1.342 854 M HN 0.284 nan 8.290 nan 0.000 0.405 855 E N -1.236 119.066 120.200 0.170 0.000 2.072 855 E HA -0.181 4.169 4.350 0.001 0.000 0.190 855 E C 1.777 178.512 176.600 0.226 0.000 0.982 855 E CA 1.153 57.670 56.400 0.195 0.000 0.803 855 E CB -0.185 29.662 29.700 0.245 0.000 0.755 855 E HN 0.480 nan 8.360 nan 0.000 0.453 856 F N 1.137 121.119 119.950 0.054 0.000 2.234 856 F HA -0.073 4.455 4.527 0.001 0.000 0.299 856 F C 2.558 178.397 175.800 0.065 0.000 1.087 856 F CA 1.082 59.102 58.000 0.033 0.000 1.340 856 F CB -0.157 38.835 39.000 -0.014 0.000 1.031 856 F HN -0.002 nan 8.300 nan 0.000 0.500 857 S N -0.950 114.900 115.700 0.251 0.000 2.481 857 S HA -0.106 4.365 4.470 0.001 0.000 0.231 857 S C 1.572 176.282 174.600 0.183 0.000 0.996 857 S CA 0.554 58.874 58.200 0.200 0.000 0.942 857 S CB -0.255 63.047 63.200 0.170 0.000 0.768 857 S HN 0.476 nan 8.310 nan 0.000 0.520 858 Q N 0.561 120.453 119.800 0.153 0.000 2.280 858 Q HA 0.191 4.532 4.340 0.001 0.000 0.201 858 Q C -0.440 175.676 176.000 0.192 0.000 0.890 858 Q CA 0.096 55.999 55.803 0.167 0.000 0.947 858 Q CB 0.218 29.022 28.738 0.110 0.000 1.081 858 Q HN 0.433 nan 8.270 nan 0.000 0.502 859 D N -0.096 120.337 120.400 0.055 0.000 2.362 859 D HA 0.021 4.662 4.640 0.001 0.000 0.247 859 D C 0.717 176.720 176.300 -0.496 0.000 1.050 859 D CA -0.310 53.595 54.000 -0.158 0.000 0.839 859 D CB 1.422 42.113 40.800 -0.182 0.000 1.283 859 D HN -0.142 nan 8.370 nan 0.000 0.477 860 Q N 1.885 120.947 119.800 -1.231 0.000 2.181 860 Q HA -0.242 4.098 4.340 0.001 0.000 0.205 860 Q C 0.750 176.309 176.000 -0.734 0.000 0.980 860 Q CA 1.558 56.392 55.803 -1.615 0.000 0.862 860 Q CB 0.135 27.821 28.738 -1.754 0.000 0.905 860 Q HN 0.646 nan 8.270 nan 0.000 0.429 861 H N -1.826 117.077 119.070 -0.278 0.000 2.399 861 H HA 0.083 4.639 4.556 0.001 0.000 0.300 861 H C 1.985 177.451 175.328 0.230 0.000 1.048 861 H CA 1.063 57.103 56.048 -0.012 0.000 1.370 861 H CB -0.378 29.367 29.762 -0.028 0.000 1.428 861 H HN 0.418 nan 8.280 nan 0.000 0.534 862 G N 0.523 109.427 108.800 0.174 0.000 2.446 862 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 862 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 862 G C 2.069 177.152 174.900 0.305 0.000 1.168 862 G CA 1.406 46.580 45.100 0.124 0.000 0.771 862 G HN 0.438 nan 8.290 nan 0.000 0.551 863 S N 0.354 116.150 115.700 0.159 0.000 2.351 863 S HA -0.151 4.320 4.470 0.001 0.000 0.220 863 S C 2.467 177.145 174.600 0.129 0.000 1.035 863 S CA 1.610 59.905 58.200 0.158 0.000 1.031 863 S CB -0.316 62.968 63.200 0.140 0.000 0.928 863 S HN 0.446 nan 8.310 nan 0.000 0.433 864 R N -0.761 119.786 120.500 0.079 0.000 2.127 864 R HA -0.093 4.247 4.340 0.001 0.000 0.238 864 R C 2.119 178.502 176.300 0.138 0.000 1.134 864 R CA 1.661 57.796 56.100 0.059 0.000 0.975 864 R CB -0.570 29.760 30.300 0.049 0.000 0.865 864 R HN 0.578 nan 8.270 nan 0.000 0.447 865 F N 1.424 121.461 119.950 0.144 0.000 2.084 865 F HA -0.141 4.387 4.527 0.001 0.000 0.296 865 F C 1.993 177.819 175.800 0.045 0.000 1.111 865 F CA 1.299 59.387 58.000 0.147 0.000 1.224 865 F CB -0.263 38.809 39.000 0.121 0.000 0.991 865 F HN -0.147 nan 8.300 nan 0.000 0.471 866 I N 0.321 120.883 120.570 -0.014 0.000 2.142 866 I HA -0.357 3.813 4.170 0.001 0.000 0.240 866 I C 2.433 178.443 176.117 -0.180 0.000 1.078 866 I CA 1.699 62.920 61.300 -0.131 0.000 1.343 866 I CB -0.798 37.251 38.000 0.081 0.000 1.046 866 I HN 0.269 nan 8.210 nan 0.000 0.405 867 Q N 0.547 120.301 119.800 -0.077 0.000 2.112 867 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 867 Q C 2.330 178.223 176.000 -0.177 0.000 0.987 867 Q CA 1.538 57.289 55.803 -0.086 0.000 0.858 867 Q CB -0.248 28.477 28.738 -0.022 0.000 0.905 867 Q HN 0.559 nan 8.270 nan 0.000 0.420 868 L N 0.309 121.414 121.223 -0.197 0.000 2.056 868 L HA -0.145 4.195 4.340 0.001 0.000 0.207 868 L C 2.269 178.957 176.870 -0.304 0.000 1.078 868 L CA 0.915 55.623 54.840 -0.221 0.000 0.749 868 L CB -0.543 41.416 42.059 -0.166 0.000 0.901 868 L HN 0.128 nan 8.230 nan 0.000 0.433 869 K N 0.505 120.660 120.400 -0.409 0.000 2.217 869 K HA -0.019 4.302 4.320 0.001 0.000 0.202 869 K C 2.123 178.527 176.600 -0.326 0.000 1.051 869 K CA 0.844 56.891 56.287 -0.400 0.000 0.952 869 K CB -0.258 31.897 32.500 -0.576 0.000 0.736 869 K HN 0.307 nan 8.250 nan 0.000 0.453 870 L N 1.023 122.045 121.223 -0.336 0.000 2.131 870 L HA -0.181 4.160 4.340 0.001 0.000 0.210 870 L C 2.588 179.221 176.870 -0.396 0.000 1.092 870 L CA 1.219 55.853 54.840 -0.342 0.000 0.759 870 L CB -0.275 41.544 42.059 -0.402 0.000 0.903 870 L HN 0.299 nan 8.230 nan 0.000 0.435 871 E N 0.219 120.084 120.200 -0.558 0.000 2.077 871 E HA -0.201 4.149 4.350 0.001 0.000 0.193 871 E C 1.788 178.169 176.600 -0.365 0.000 0.989 871 E CA 0.937 56.900 56.400 -0.729 0.000 0.800 871 E CB 0.241 29.342 29.700 -0.997 0.000 0.746 871 E HN 0.353 nan 8.360 nan 0.000 0.452 872 R N 0.093 120.427 120.500 -0.275 0.000 2.334 872 R HA 0.281 4.622 4.340 0.001 0.000 0.216 872 R C 0.597 176.819 176.300 -0.131 0.000 0.905 872 R CA 0.345 56.344 56.100 -0.168 0.000 1.064 872 R CB 0.077 30.291 30.300 -0.144 0.000 1.046 872 R HN 0.042 nan 8.270 nan 0.000 0.508 873 A N 1.666 124.395 122.820 -0.151 0.000 2.346 873 A HA 0.258 4.578 4.320 0.001 0.000 0.255 873 A C 0.669 178.209 177.584 -0.072 0.000 1.113 873 A CA -0.001 51.970 52.037 -0.111 0.000 0.798 873 A CB 0.159 19.083 19.000 -0.126 0.000 1.073 873 A HN 0.317 nan 8.150 nan 0.000 0.502 874 T N -2.140 112.385 114.554 -0.048 0.000 2.918 874 T HA 0.479 4.830 4.350 0.001 0.000 0.283 874 T C -2.049 172.640 174.700 -0.019 0.000 1.001 874 T CA -1.466 60.617 62.100 -0.029 0.000 1.041 874 T CB 1.122 69.979 68.868 -0.019 0.000 1.028 874 T HN 0.288 nan 8.240 nan 0.000 0.511 875 P HA -0.130 nan 4.420 nan 0.000 0.215 875 P C 1.724 179.029 177.300 0.007 0.000 1.163 875 P CA 1.909 65.007 63.100 -0.004 0.000 0.894 875 P CB -0.295 31.402 31.700 -0.006 0.000 0.791 876 A N -0.395 122.428 122.820 0.005 0.000 1.908 876 A HA -0.260 4.061 4.320 0.001 0.000 0.218 876 A C 2.160 179.758 177.584 0.023 0.000 1.181 876 A CA 1.860 53.904 52.037 0.012 0.000 0.627 876 A CB -1.265 17.739 19.000 0.006 0.000 0.818 876 A HN 0.198 nan 8.150 nan 0.000 0.445 877 E N -0.696 119.512 120.200 0.013 0.000 2.077 877 E HA -0.158 4.193 4.350 0.001 0.000 0.193 877 E C 2.320 178.949 176.600 0.048 0.000 0.989 877 E CA 0.996 57.405 56.400 0.015 0.000 0.800 877 E CB -0.129 29.564 29.700 -0.011 0.000 0.746 877 E HN 0.510 nan 8.360 nan 0.000 0.452 878 R N 0.266 120.799 120.500 0.054 0.000 2.148 878 R HA -0.116 4.225 4.340 0.001 0.000 0.223 878 R C 2.280 178.725 176.300 0.242 0.000 1.088 878 R CA 0.923 57.104 56.100 0.134 0.000 0.985 878 R CB -0.056 30.282 30.300 0.063 0.000 0.880 878 R HN 0.061 nan 8.270 nan 0.000 0.451 879 Q N 1.335 121.217 119.800 0.136 0.000 2.172 879 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 879 Q C 1.904 177.993 176.000 0.148 0.000 0.964 879 Q CA 1.091 56.972 55.803 0.130 0.000 0.855 879 Q CB -0.118 28.654 28.738 0.056 0.000 0.918 879 Q HN 0.375 nan 8.270 nan 0.000 0.444 880 L N -0.857 120.430 121.223 0.106 0.000 1.994 880 L HA -0.131 4.209 4.340 0.001 0.000 0.208 880 L C 1.911 178.838 176.870 0.094 0.000 1.071 880 L CA 1.311 56.196 54.840 0.074 0.000 0.745 880 L CB -0.395 41.689 42.059 0.042 0.000 0.892 880 L HN 0.123 nan 8.230 nan 0.000 0.431 881 V N -0.146 119.858 119.914 0.149 0.000 2.287 881 V HA -0.339 3.782 4.120 0.001 0.000 0.248 881 V C 2.290 178.474 176.094 0.150 0.000 1.053 881 V CA 2.401 64.811 62.300 0.182 0.000 1.027 881 V CB -0.816 31.192 31.823 0.310 0.000 0.646 881 V HN 0.528 nan 8.190 nan 0.000 0.447 882 F N 1.218 121.176 119.950 0.014 0.000 2.171 882 F HA -0.197 4.331 4.527 0.001 0.000 0.300 882 F C 2.221 177.913 175.800 -0.179 0.000 1.090 882 F CA 2.084 59.916 58.000 -0.279 0.000 1.293 882 F CB -0.427 38.398 39.000 -0.290 0.000 1.013 882 F HN 0.223 nan 8.300 nan 0.000 0.486 883 N N -0.041 118.695 118.700 0.060 0.000 2.091 883 N HA -0.250 4.490 4.740 0.001 0.000 0.193 883 N C 1.427 176.867 175.510 -0.116 0.000 1.021 883 N CA 1.823 54.866 53.050 -0.012 0.000 0.862 883 N CB -0.228 38.272 38.487 0.022 0.000 1.018 883 N HN 0.471 nan 8.380 nan 0.000 0.429 884 E N -0.153 119.981 120.200 -0.110 0.000 2.385 884 E HA -0.051 4.299 4.350 0.001 0.000 0.194 884 E C 1.378 177.878 176.600 -0.167 0.000 1.013 884 E CA 0.427 56.759 56.400 -0.114 0.000 0.866 884 E CB 0.216 29.879 29.700 -0.063 0.000 0.832 884 E HN 0.546 nan 8.360 nan 0.000 0.500 885 I N -1.599 118.801 120.570 -0.285 0.000 3.603 885 I HA 0.014 4.185 4.170 0.001 0.000 0.297 885 I C 1.849 177.698 176.117 -0.447 0.000 1.269 885 I CA 0.318 61.424 61.300 -0.323 0.000 1.361 885 I CB -0.179 37.610 38.000 -0.351 0.000 1.063 885 I HN -0.049 nan 8.210 nan 0.000 0.448 886 L N 0.695 121.561 121.223 -0.595 0.000 2.093 886 L HA -0.058 4.283 4.340 0.001 0.000 0.208 886 L C 2.310 179.022 176.870 -0.263 0.000 1.085 886 L CA 1.873 56.374 54.840 -0.564 0.000 0.755 886 L CB -0.728 40.982 42.059 -0.582 0.000 0.904 886 L HN 0.248 nan 8.230 nan 0.000 0.435 887 Q N -0.541 119.147 119.800 -0.186 0.000 2.245 887 Q HA 0.185 4.526 4.340 0.001 0.000 0.201 887 Q C 1.308 177.268 176.000 -0.067 0.000 0.955 887 Q CA 1.151 56.892 55.803 -0.102 0.000 0.870 887 Q CB -0.096 28.594 28.738 -0.081 0.000 0.945 887 Q HN 0.568 nan 8.270 nan 0.000 0.461 888 A N -0.266 122.510 122.820 -0.072 0.000 2.749 888 A HA 0.594 4.915 4.320 0.001 0.000 0.299 888 A C 1.460 179.029 177.584 -0.025 0.000 1.105 888 A CA 0.510 52.530 52.037 -0.028 0.000 0.987 888 A CB 0.010 18.997 19.000 -0.022 0.000 1.180 888 A HN 0.157 nan 8.150 nan 0.000 0.528 889 A N -0.206 122.582 122.820 -0.052 0.000 1.873 889 A HA -0.196 4.124 4.320 0.001 0.000 0.218 889 A C 1.882 179.474 177.584 0.013 0.000 1.193 889 A CA 1.991 53.992 52.037 -0.059 0.000 0.629 889 A CB -0.932 18.015 19.000 -0.090 0.000 0.826 889 A HN 0.822 nan 8.150 nan 0.000 0.447 890 Y N 0.336 120.610 120.300 -0.043 0.000 2.114 890 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 890 Y C 2.694 178.567 175.900 -0.045 0.000 1.165 890 Y CA 2.558 60.631 58.100 -0.045 0.000 1.148 890 Y CB -0.416 37.982 38.460 -0.103 0.000 0.972 890 Y HN 0.555 nan 8.280 nan 0.000 0.504 891 Q N -0.002 119.864 119.800 0.110 0.000 2.112 891 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 891 Q C 2.032 178.011 176.000 -0.035 0.000 0.987 891 Q CA 2.359 58.189 55.803 0.046 0.000 0.858 891 Q CB -0.351 28.415 28.738 0.047 0.000 0.905 891 Q HN 0.647 nan 8.270 nan 0.000 0.420 892 L N -0.368 120.830 121.223 -0.042 0.000 2.179 892 L HA -0.108 4.233 4.340 0.001 0.000 0.208 892 L C 2.578 179.397 176.870 -0.084 0.000 1.096 892 L CA 0.605 55.419 54.840 -0.043 0.000 0.779 892 L CB -0.299 41.752 42.059 -0.013 0.000 0.922 892 L HN 0.349 nan 8.230 nan 0.000 0.443 893 M N -0.100 119.421 119.600 -0.133 0.000 2.144 893 M HA -0.158 4.322 4.480 0.001 0.000 0.260 893 M C 1.756 177.958 176.300 -0.164 0.000 1.067 893 M CA 1.623 56.824 55.300 -0.165 0.000 1.095 893 M CB -0.336 32.103 32.600 -0.267 0.000 1.365 893 M HN 0.284 nan 8.290 nan 0.000 0.406 894 V N -3.108 116.687 119.914 -0.198 0.000 3.421 894 V HA 0.187 4.308 4.120 0.001 0.000 0.316 894 V C 0.123 176.232 176.094 0.026 0.000 1.347 894 V CA -0.369 61.895 62.300 -0.061 0.000 1.183 894 V CB -0.737 31.010 31.823 -0.127 0.000 1.092 894 V HN 0.194 nan 8.190 nan 0.000 0.433 895 D N 0.117 120.435 120.400 -0.137 0.000 2.168 895 D HA 0.182 4.823 4.640 0.001 0.000 0.246 895 D C 1.123 176.945 176.300 -0.797 0.000 1.050 895 D CA -0.091 53.733 54.000 -0.293 0.000 0.857 895 D CB 2.829 43.539 40.800 -0.150 0.000 1.169 895 D HN 0.012 nan 8.370 nan 0.000 0.453 896 V N 4.450 123.629 119.914 -1.226 0.000 2.439 896 V HA -0.243 3.878 4.120 0.001 0.000 0.253 896 V C 1.070 176.519 176.094 -1.074 0.000 1.074 896 V CA 1.847 63.088 62.300 -1.765 0.000 1.076 896 V CB -0.504 30.526 31.823 -1.322 0.000 0.664 896 V HN 0.615 nan 8.190 nan 0.000 0.461 897 F N -0.647 119.176 119.950 -0.212 0.000 2.680 897 F HA 0.361 4.888 4.527 0.001 0.000 0.290 897 F C 2.283 178.159 175.800 0.127 0.000 1.114 897 F CA 0.518 58.556 58.000 0.064 0.000 1.333 897 F CB -0.363 38.645 39.000 0.014 0.000 1.091 897 F HN 0.169 nan 8.300 nan 0.000 0.606 898 G N 1.171 110.046 108.800 0.124 0.000 2.443 898 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 898 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 898 G C 1.246 176.185 174.900 0.065 0.000 1.131 898 G CA 1.133 46.297 45.100 0.108 0.000 0.775 898 G HN 0.492 nan 8.290 nan 0.000 0.547 899 N N -0.194 118.460 118.700 -0.077 0.000 2.205 899 N HA -0.222 4.518 4.740 0.001 0.000 0.186 899 N C 1.749 177.220 175.510 -0.065 0.000 1.015 899 N CA 1.573 54.549 53.050 -0.123 0.000 0.862 899 N CB -0.697 37.648 38.487 -0.237 0.000 0.986 899 N HN 0.454 nan 8.380 nan 0.000 0.429 900 Y N 0.194 120.541 120.300 0.079 0.000 2.274 900 Y HA -0.025 4.526 4.550 0.001 0.000 0.290 900 Y C 2.382 178.355 175.900 0.122 0.000 1.145 900 Y CA 0.709 58.868 58.100 0.099 0.000 1.203 900 Y CB -0.302 38.216 38.460 0.097 0.000 0.984 900 Y HN -0.011 nan 8.280 nan 0.000 0.533 901 V N -0.521 119.569 119.914 0.293 0.000 2.427 901 V HA -0.258 3.863 4.120 0.001 0.000 0.248 901 V C 2.055 178.358 176.094 0.349 0.000 1.051 901 V CA 1.512 63.977 62.300 0.276 0.000 1.048 901 V CB -0.554 31.422 31.823 0.255 0.000 0.666 901 V HN 0.288 nan 8.190 nan 0.000 0.456 902 I N -0.316 120.411 120.570 0.263 0.000 2.286 902 I HA -0.209 3.962 4.170 0.001 0.000 0.245 902 I C 2.596 178.921 176.117 0.346 0.000 1.104 902 I CA 1.479 62.942 61.300 0.272 0.000 1.397 902 I CB -0.444 37.664 38.000 0.179 0.000 1.072 902 I HN 0.300 nan 8.210 nan 0.000 0.417 903 Q N -0.091 119.872 119.800 0.272 0.000 2.135 903 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 903 Q C 2.185 178.293 176.000 0.180 0.000 0.981 903 Q CA 1.514 57.462 55.803 0.242 0.000 0.856 903 Q CB -0.200 28.621 28.738 0.138 0.000 0.902 903 Q HN 0.356 nan 8.270 nan 0.000 0.425 904 K N -0.183 120.325 120.400 0.180 0.000 2.283 904 K HA -0.091 4.230 4.320 0.001 0.000 0.202 904 K C 1.473 178.091 176.600 0.030 0.000 1.048 904 K CA 0.715 57.080 56.287 0.130 0.000 0.948 904 K CB 0.063 32.619 32.500 0.093 0.000 0.742 904 K HN 0.049 nan 8.250 nan 0.000 0.458 905 F N -0.722 119.266 119.950 0.064 0.000 2.206 905 F HA -0.030 4.498 4.527 0.001 0.000 0.298 905 F C 1.426 177.126 175.800 -0.168 0.000 1.090 905 F CA 1.073 59.058 58.000 -0.025 0.000 1.323 905 F CB -0.090 38.897 39.000 -0.022 0.000 1.028 905 F HN -0.029 nan 8.300 nan 0.000 0.492 906 F N 0.267 120.235 119.950 0.030 0.000 2.365 906 F HA -0.130 4.397 4.527 0.001 0.000 0.300 906 F C 2.176 177.618 175.800 -0.596 0.000 1.090 906 F CA 1.141 59.044 58.000 -0.162 0.000 1.408 906 F CB -0.326 38.582 39.000 -0.153 0.000 1.060 906 F HN 0.011 nan 8.300 nan 0.000 0.534 907 E N -1.109 118.753 120.200 -0.564 0.000 2.086 907 E HA -0.046 4.304 4.350 0.001 0.000 0.190 907 E C 0.765 176.788 176.600 -0.962 0.000 0.975 907 E CA 0.917 56.677 56.400 -1.067 0.000 0.813 907 E CB -0.008 29.137 29.700 -0.924 0.000 0.768 907 E HN 0.374 nan 8.360 nan 0.000 0.457 908 F N -0.195 119.631 119.950 -0.207 0.000 2.775 908 F HA 0.310 4.838 4.527 0.001 0.000 0.313 908 F C 0.912 176.615 175.800 -0.161 0.000 1.121 908 F CA -0.607 57.297 58.000 -0.160 0.000 1.206 908 F CB 0.972 39.858 39.000 -0.190 0.000 1.052 908 F HN -0.121 nan 8.300 nan 0.000 0.524 909 G N 0.338 109.126 108.800 -0.020 0.000 2.557 909 G HA2 0.430 4.391 3.960 0.001 0.000 0.292 909 G HA3 0.430 4.391 3.960 0.001 0.000 0.292 909 G C 0.037 174.929 174.900 -0.013 0.000 1.237 909 G CA -0.329 44.786 45.100 0.024 0.000 0.978 909 G HN 0.197 nan 8.290 nan 0.000 0.498 910 S N -0.870 114.798 115.700 -0.055 0.000 2.681 910 S HA 0.232 4.703 4.470 0.001 0.000 0.270 910 S C 1.327 175.893 174.600 -0.056 0.000 1.209 910 S CA -0.556 57.612 58.200 -0.054 0.000 0.988 910 S CB 1.276 64.428 63.200 -0.081 0.000 1.006 910 S HN 0.542 nan 8.310 nan 0.000 0.558 911 L N 0.720 121.927 121.223 -0.028 0.000 2.141 911 L HA 0.029 4.369 4.340 0.001 0.000 0.209 911 L C 2.122 178.971 176.870 -0.035 0.000 1.094 911 L CA 1.872 56.708 54.840 -0.006 0.000 0.763 911 L CB -1.253 40.812 42.059 0.009 0.000 0.908 911 L HN 0.801 nan 8.230 nan 0.000 0.437 912 E N -0.658 119.500 120.200 -0.070 0.000 2.106 912 E HA -0.219 4.132 4.350 0.001 0.000 0.192 912 E C 2.200 178.704 176.600 -0.160 0.000 0.984 912 E CA 1.401 57.748 56.400 -0.088 0.000 0.806 912 E CB -0.270 29.373 29.700 -0.094 0.000 0.750 912 E HN 0.601 nan 8.360 nan 0.000 0.458 913 Q N 0.451 120.074 119.800 -0.294 0.000 2.083 913 Q HA -0.050 4.291 4.340 0.001 0.000 0.198 913 Q C 1.936 177.772 176.000 -0.274 0.000 0.969 913 Q CA 1.073 56.538 55.803 -0.564 0.000 0.838 913 Q CB 0.033 28.274 28.738 -0.828 0.000 0.900 913 Q HN 0.153 nan 8.270 nan 0.000 0.436 914 K N 0.387 120.685 120.400 -0.171 0.000 2.057 914 K HA -0.098 4.223 4.320 0.001 0.000 0.206 914 K C 2.047 178.673 176.600 0.043 0.000 1.050 914 K CA 0.933 57.149 56.287 -0.118 0.000 0.935 914 K CB -0.066 32.479 32.500 0.075 0.000 0.715 914 K HN 0.200 nan 8.250 nan 0.000 0.439 915 L N 0.425 121.675 121.223 0.044 0.000 2.093 915 L HA -0.121 4.219 4.340 0.001 0.000 0.208 915 L C 2.574 179.490 176.870 0.077 0.000 1.085 915 L CA 0.912 55.798 54.840 0.077 0.000 0.755 915 L CB -0.548 41.538 42.059 0.045 0.000 0.904 915 L HN 0.175 nan 8.230 nan 0.000 0.435 916 A N -0.039 122.816 122.820 0.057 0.000 1.969 916 A HA -0.114 4.207 4.320 0.001 0.000 0.218 916 A C 2.261 179.924 177.584 0.131 0.000 1.169 916 A CA 1.183 53.281 52.037 0.103 0.000 0.635 916 A CB -0.475 18.618 19.000 0.154 0.000 0.810 916 A HN 0.340 nan 8.150 nan 0.000 0.445 917 L N -0.959 120.337 121.223 0.122 0.000 2.044 917 L HA -0.125 4.216 4.340 0.001 0.000 0.205 917 L C 3.046 180.051 176.870 0.225 0.000 1.075 917 L CA 0.938 55.841 54.840 0.105 0.000 0.747 917 L CB -0.491 41.487 42.059 -0.135 0.000 0.903 917 L HN 0.416 nan 8.230 nan 0.000 0.435 918 A N -0.198 122.791 122.820 0.282 0.000 2.076 918 A HA -0.261 4.060 4.320 0.001 0.000 0.220 918 A C 2.117 179.794 177.584 0.156 0.000 1.160 918 A CA 1.984 54.183 52.037 0.269 0.000 0.653 918 A CB -0.392 18.752 19.000 0.240 0.000 0.801 918 A HN 0.429 nan 8.150 nan 0.000 0.455 919 E N -0.131 120.143 120.200 0.123 0.000 2.158 919 E HA -0.055 4.295 4.350 0.001 0.000 0.191 919 E C 2.105 178.752 176.600 0.077 0.000 0.982 919 E CA 0.755 57.201 56.400 0.077 0.000 0.823 919 E CB -0.162 29.574 29.700 0.061 0.000 0.766 919 E HN 0.410 nan 8.360 nan 0.000 0.468 920 R N 0.030 120.597 120.500 0.112 0.000 2.148 920 R HA 0.046 4.387 4.340 0.001 0.000 0.223 920 R C 2.147 178.585 176.300 0.230 0.000 1.088 920 R CA 0.943 57.128 56.100 0.142 0.000 0.985 920 R CB -0.199 30.175 30.300 0.123 0.000 0.880 920 R HN 0.370 nan 8.270 nan 0.000 0.451 921 I N -0.026 120.667 120.570 0.205 0.000 2.584 921 I HA -0.063 4.108 4.170 0.001 0.000 0.255 921 I C 1.184 177.358 176.117 0.096 0.000 1.145 921 I CA 0.036 61.471 61.300 0.225 0.000 1.462 921 I CB -0.053 38.059 38.000 0.187 0.000 1.102 921 I HN -0.056 nan 8.210 nan 0.000 0.433 922 R N 1.636 122.157 120.500 0.034 0.000 2.485 922 R HA 0.017 4.357 4.340 0.001 0.000 0.304 922 R C 1.029 177.216 176.300 -0.188 0.000 0.934 922 R CA 1.255 57.329 56.100 -0.042 0.000 1.102 922 R CB -0.010 30.274 30.300 -0.026 0.000 0.906 922 R HN 0.498 nan 8.270 nan 0.000 0.407 923 G N 3.370 112.050 108.800 -0.199 0.000 2.234 923 G HA2 -0.228 3.733 3.960 0.001 0.000 0.235 923 G HA3 -0.228 3.733 3.960 0.001 0.000 0.235 923 G C 0.264 174.941 174.900 -0.373 0.000 0.997 923 G CA 0.129 45.026 45.100 -0.339 0.000 0.623 923 G HN 0.751 nan 8.290 nan 0.000 0.514 924 H N -0.229 118.863 119.070 0.036 0.000 2.662 924 H HA 0.448 5.004 4.556 0.001 0.000 0.268 924 H C 2.083 177.465 175.328 0.090 0.000 1.152 924 H CA 0.363 56.460 56.048 0.083 0.000 1.072 924 H CB 0.195 30.091 29.762 0.224 0.000 1.660 924 H HN 0.245 nan 8.280 nan 0.000 0.584 925 V N 0.869 120.850 119.914 0.113 0.000 2.255 925 V HA -0.264 3.856 4.120 0.001 0.000 0.247 925 V C 2.506 178.623 176.094 0.038 0.000 1.051 925 V CA 1.639 63.978 62.300 0.065 0.000 1.018 925 V CB -0.456 31.381 31.823 0.023 0.000 0.641 925 V HN 0.233 nan 8.190 nan 0.000 0.445 926 L N 1.131 122.350 121.223 -0.008 0.000 1.955 926 L HA -0.209 4.131 4.340 0.001 0.000 0.213 926 L C 2.785 179.645 176.870 -0.017 0.000 1.072 926 L CA 2.752 57.555 54.840 -0.063 0.000 0.755 926 L CB -0.866 41.058 42.059 -0.225 0.000 0.888 926 L HN 0.533 nan 8.230 nan 0.000 0.432 927 S N -1.123 114.593 115.700 0.026 0.000 2.400 927 S HA -0.207 4.264 4.470 0.001 0.000 0.232 927 S C 2.056 176.696 174.600 0.066 0.000 1.025 927 S CA 1.622 59.856 58.200 0.056 0.000 0.993 927 S CB -1.049 62.211 63.200 0.100 0.000 0.808 927 S HN 0.484 nan 8.310 nan 0.000 0.478 928 L N 1.255 122.531 121.223 0.088 0.000 2.093 928 L HA 0.056 4.397 4.340 0.001 0.000 0.208 928 L C 3.102 179.958 176.870 -0.023 0.000 1.085 928 L CA 1.089 55.935 54.840 0.010 0.000 0.755 928 L CB -0.707 41.365 42.059 0.021 0.000 0.904 928 L HN 0.452 nan 8.230 nan 0.000 0.435 929 A N -0.265 122.551 122.820 -0.006 0.000 2.015 929 A HA -0.068 4.253 4.320 0.001 0.000 0.219 929 A C 2.016 179.582 177.584 -0.029 0.000 1.163 929 A CA 1.173 53.199 52.037 -0.018 0.000 0.646 929 A CB -0.476 18.521 19.000 -0.003 0.000 0.806 929 A HN 0.425 nan 8.150 nan 0.000 0.448 930 L N -0.701 120.507 121.223 -0.026 0.000 2.607 930 L HA 0.133 4.474 4.340 0.001 0.000 0.228 930 L C 0.892 177.729 176.870 -0.054 0.000 1.123 930 L CA -0.228 54.593 54.840 -0.030 0.000 0.890 930 L CB 0.061 42.110 42.059 -0.016 0.000 1.103 930 L HN 0.305 nan 8.230 nan 0.000 0.468 931 Q N 0.833 120.590 119.800 -0.071 0.000 2.243 931 Q HA 0.096 4.436 4.340 0.001 0.000 0.252 931 Q C 0.783 176.662 176.000 -0.201 0.000 0.909 931 Q CA -0.198 55.538 55.803 -0.111 0.000 0.922 931 Q CB 1.995 30.679 28.738 -0.090 0.000 1.215 931 Q HN 0.138 nan 8.270 nan 0.000 0.427 932 M N 4.499 123.902 119.600 -0.328 0.000 2.103 932 M HA -0.271 4.209 4.480 0.001 0.000 0.255 932 M C 0.350 176.232 176.300 -0.697 0.000 1.074 932 M CA 2.216 57.164 55.300 -0.587 0.000 1.090 932 M CB -0.161 31.892 32.600 -0.912 0.000 1.325 932 M HN 0.716 nan 8.290 nan 0.000 0.403 933 Y N -1.955 118.259 120.300 -0.143 0.000 2.464 933 Y HA 0.339 4.889 4.550 0.001 0.000 0.288 933 Y C 2.386 178.178 175.900 -0.179 0.000 1.133 933 Y CA 0.241 58.230 58.100 -0.185 0.000 1.223 933 Y CB -1.055 37.280 38.460 -0.209 0.000 1.187 933 Y HN 0.287 nan 8.280 nan 0.000 0.539 934 G N 0.417 109.182 108.800 -0.059 0.000 2.469 934 G HA2 -0.378 3.583 3.960 0.001 0.000 0.219 934 G HA3 -0.378 3.583 3.960 0.001 0.000 0.219 934 G C 1.815 176.664 174.900 -0.086 0.000 1.150 934 G CA 1.475 46.511 45.100 -0.106 0.000 0.763 934 G HN 0.627 nan 8.290 nan 0.000 0.561 935 C N 0.618 119.863 119.300 -0.092 0.000 2.403 935 C HA 0.065 4.525 4.460 0.001 0.000 0.282 935 C C 2.741 177.684 174.990 -0.078 0.000 1.297 935 C CA 1.027 59.998 59.018 -0.078 0.000 1.785 935 C CB -0.845 26.844 27.740 -0.084 0.000 1.963 935 C HN 0.339 nan 8.230 nan 0.000 0.507 936 R N 0.898 121.344 120.500 -0.089 0.000 2.093 936 R HA 0.071 4.411 4.340 0.001 0.000 0.224 936 R C 2.364 178.618 176.300 -0.077 0.000 1.101 936 R CA 1.316 57.363 56.100 -0.088 0.000 0.979 936 R CB -1.074 29.159 30.300 -0.112 0.000 0.877 936 R HN 0.584 nan 8.270 nan 0.000 0.441 937 V N 1.773 121.645 119.914 -0.070 0.000 2.307 937 V HA -0.197 3.923 4.120 0.001 0.000 0.245 937 V C 2.441 178.457 176.094 -0.130 0.000 1.045 937 V CA 1.312 63.580 62.300 -0.054 0.000 1.024 937 V CB -0.398 31.422 31.823 -0.004 0.000 0.651 937 V HN 0.089 nan 8.190 nan 0.000 0.449 938 I N 0.097 120.606 120.570 -0.102 0.000 2.163 938 I HA -0.293 3.878 4.170 0.001 0.000 0.243 938 I C 2.598 178.636 176.117 -0.131 0.000 1.085 938 I CA 1.704 62.937 61.300 -0.113 0.000 1.347 938 I CB -1.423 36.543 38.000 -0.057 0.000 1.044 938 I HN 0.450 nan 8.210 nan 0.000 0.408 939 Q N 0.278 120.023 119.800 -0.092 0.000 2.096 939 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 939 Q C 2.248 178.206 176.000 -0.070 0.000 0.982 939 Q CA 1.847 57.609 55.803 -0.068 0.000 0.850 939 Q CB -0.123 28.590 28.738 -0.043 0.000 0.901 939 Q HN 0.346 nan 8.270 nan 0.000 0.422 940 K N 0.469 120.814 120.400 -0.091 0.000 2.116 940 K HA -0.031 4.289 4.320 0.001 0.000 0.203 940 K C 1.863 178.370 176.600 -0.154 0.000 1.052 940 K CA 1.054 57.317 56.287 -0.040 0.000 0.952 940 K CB -0.188 32.292 32.500 -0.033 0.000 0.729 940 K HN 0.160 nan 8.250 nan 0.000 0.446 941 A N 0.793 123.266 122.820 -0.579 0.000 1.933 941 A HA -0.107 4.213 4.320 0.001 0.000 0.218 941 A C 2.035 179.434 177.584 -0.307 0.000 1.175 941 A CA 1.383 52.813 52.037 -1.010 0.000 0.628 941 A CB -0.727 17.505 19.000 -1.280 0.000 0.814 941 A HN 0.334 nan 8.150 nan 0.000 0.444 942 L N -0.755 120.357 121.223 -0.186 0.000 2.450 942 L HA -0.155 4.185 4.340 0.001 0.000 0.224 942 L C 2.241 179.073 176.870 -0.064 0.000 1.149 942 L CA 1.087 55.872 54.840 -0.092 0.000 0.816 942 L CB -0.265 41.746 42.059 -0.080 0.000 0.932 942 L HN 0.490 nan 8.230 nan 0.000 0.449 943 E N -1.314 118.879 120.200 -0.011 0.000 2.415 943 E HA 0.011 4.361 4.350 0.001 0.000 0.197 943 E C 0.831 177.243 176.600 -0.313 0.000 1.007 943 E CA 0.399 56.728 56.400 -0.119 0.000 0.890 943 E CB 0.433 30.108 29.700 -0.042 0.000 0.891 943 E HN 0.413 nan 8.360 nan 0.000 0.496 944 F N -0.055 119.870 119.950 -0.042 0.000 2.798 944 F HA 0.254 4.782 4.527 0.001 0.000 0.328 944 F C 0.753 176.597 175.800 0.073 0.000 1.098 944 F CA -0.475 57.541 58.000 0.026 0.000 1.172 944 F CB 0.550 39.601 39.000 0.085 0.000 1.072 944 F HN -0.127 nan 8.300 nan 0.000 0.555 945 I N -1.181 119.510 120.570 0.201 0.000 2.677 945 I HA 0.595 4.766 4.170 0.001 0.000 0.305 945 I C -2.537 173.629 176.117 0.081 0.000 0.988 945 I CA -2.246 59.157 61.300 0.171 0.000 1.260 945 I CB 0.811 38.908 38.000 0.162 0.000 1.410 945 I HN -0.262 nan 8.210 nan 0.000 0.523 946 P HA 0.078 nan 4.420 nan 0.000 0.272 946 P C 0.734 178.047 177.300 0.021 0.000 1.240 946 P CA -0.270 62.851 63.100 0.034 0.000 0.791 946 P CB 0.812 32.533 31.700 0.035 0.000 0.978 947 S N 0.299 116.003 115.700 0.006 0.000 2.380 947 S HA -0.246 4.225 4.470 0.001 0.000 0.229 947 S C 1.439 176.045 174.600 0.009 0.000 1.043 947 S CA 2.110 60.311 58.200 0.002 0.000 1.038 947 S CB -0.960 62.238 63.200 -0.003 0.000 0.872 947 S HN 0.413 nan 8.310 nan 0.000 0.456 948 D N 0.569 120.977 120.400 0.014 0.000 2.104 948 D HA -0.095 4.546 4.640 0.001 0.000 0.194 948 D C 2.237 178.549 176.300 0.019 0.000 0.994 948 D CA 1.362 55.370 54.000 0.015 0.000 0.830 948 D CB -0.475 40.335 40.800 0.016 0.000 0.959 948 D HN 0.448 nan 8.370 nan 0.000 0.452 949 Q N 0.074 119.892 119.800 0.030 0.000 2.297 949 Q HA -0.014 4.327 4.340 0.001 0.000 0.204 949 Q C 2.102 178.118 176.000 0.027 0.000 0.962 949 Q CA 0.732 56.558 55.803 0.039 0.000 0.879 949 Q CB -0.047 28.731 28.738 0.068 0.000 0.947 949 Q HN 0.419 nan 8.270 nan 0.000 0.462 950 Q N -0.111 119.700 119.800 0.018 0.000 2.016 950 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 950 Q C 1.576 177.583 176.000 0.012 0.000 0.978 950 Q CA 1.145 56.951 55.803 0.006 0.000 0.833 950 Q CB -0.030 28.705 28.738 -0.005 0.000 0.895 950 Q HN 0.431 nan 8.270 nan 0.000 0.427 951 N N 0.946 119.654 118.700 0.013 0.000 2.104 951 N HA -0.176 4.565 4.740 0.001 0.000 0.190 951 N C 1.542 177.054 175.510 0.003 0.000 1.024 951 N CA 1.307 54.367 53.050 0.017 0.000 0.853 951 N CB -0.217 38.279 38.487 0.015 0.000 1.008 951 N HN 0.348 nan 8.380 nan 0.000 0.424 952 E N 0.731 120.931 120.200 0.000 0.000 2.038 952 E HA -0.154 4.197 4.350 0.001 0.000 0.195 952 E C 2.013 178.603 176.600 -0.016 0.000 1.000 952 E CA 0.856 57.249 56.400 -0.011 0.000 0.803 952 E CB -0.179 29.520 29.700 -0.002 0.000 0.750 952 E HN 0.281 nan 8.360 nan 0.000 0.448 953 M N 0.705 120.304 119.600 -0.001 0.000 2.108 953 M HA -0.172 4.309 4.480 0.001 0.000 0.261 953 M C 2.495 178.795 176.300 0.000 0.000 1.066 953 M CA 1.200 56.500 55.300 0.001 0.000 1.107 953 M CB -0.046 32.557 32.600 0.006 0.000 1.356 953 M HN 0.095 nan 8.290 nan 0.000 0.406 954 V N 0.229 120.152 119.914 0.015 0.000 2.626 954 V HA -0.228 3.893 4.120 0.001 0.000 0.252 954 V C 2.055 178.108 176.094 -0.068 0.000 1.067 954 V CA 1.673 64.007 62.300 0.056 0.000 1.081 954 V CB -0.546 31.361 31.823 0.139 0.000 0.686 954 V HN 0.473 nan 8.190 nan 0.000 0.468 955 R N -0.078 120.337 120.500 -0.142 0.000 2.096 955 R HA -0.144 4.196 4.340 0.001 0.000 0.235 955 R C 2.121 178.262 176.300 -0.264 0.000 1.127 955 R CA 1.767 57.688 56.100 -0.298 0.000 0.968 955 R CB -0.359 29.837 30.300 -0.174 0.000 0.861 955 R HN 0.622 nan 8.270 nan 0.000 0.440 956 E N 0.472 120.598 120.200 -0.123 0.000 2.333 956 E HA -0.172 4.179 4.350 0.001 0.000 0.198 956 E C 1.433 178.029 176.600 -0.006 0.000 1.007 956 E CA 0.622 56.986 56.400 -0.059 0.000 0.845 956 E CB 0.039 29.715 29.700 -0.040 0.000 0.766 956 E HN 0.119 nan 8.360 nan 0.000 0.507 957 L N 1.004 122.203 121.223 -0.040 0.000 2.341 957 L HA -0.003 4.337 4.340 0.001 0.000 0.214 957 L C 0.717 177.652 176.870 0.108 0.000 1.115 957 L CA 0.794 55.698 54.840 0.106 0.000 0.820 957 L CB -0.193 42.003 42.059 0.228 0.000 0.944 957 L HN -0.050 nan 8.230 nan 0.000 0.452 958 D N -0.116 120.067 120.400 -0.362 0.000 2.487 958 D HA 0.287 4.928 4.640 0.001 0.000 0.243 958 D C 1.289 177.516 176.300 -0.122 0.000 1.154 958 D CA 1.202 54.964 54.000 -0.396 0.000 0.876 958 D CB 0.597 41.005 40.800 -0.653 0.000 1.161 958 D HN 0.337 nan 8.370 nan 0.000 0.478 959 G N 3.861 112.607 108.800 -0.090 0.000 2.175 959 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 959 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 959 G C 0.687 175.233 174.900 -0.589 0.000 0.982 959 G CA 0.252 45.151 45.100 -0.333 0.000 0.641 959 G HN 0.689 nan 8.290 nan 0.000 0.527 960 H N -0.982 118.132 119.070 0.074 0.000 3.182 960 H HA 0.299 4.856 4.556 0.001 0.000 0.254 960 H C 2.005 177.382 175.328 0.080 0.000 1.197 960 H CA 0.428 56.510 56.048 0.057 0.000 1.061 960 H CB 0.212 29.998 29.762 0.040 0.000 1.722 960 H HN 0.227 nan 8.280 nan 0.000 0.662 961 V N 1.162 121.197 119.914 0.201 0.000 2.215 961 V HA -0.280 3.841 4.120 0.001 0.000 0.246 961 V C 2.423 178.547 176.094 0.051 0.000 1.047 961 V CA 1.581 63.989 62.300 0.180 0.000 0.999 961 V CB -0.504 31.446 31.823 0.212 0.000 0.635 961 V HN 0.220 nan 8.190 nan 0.000 0.450 962 L N -0.012 121.185 121.223 -0.043 0.000 2.197 962 L HA -0.222 4.119 4.340 0.001 0.000 0.215 962 L C 2.352 179.162 176.870 -0.099 0.000 1.095 962 L CA 1.823 56.569 54.840 -0.156 0.000 0.764 962 L CB -1.229 40.726 42.059 -0.174 0.000 0.897 962 L HN 0.415 nan 8.230 nan 0.000 0.436 963 K N -1.321 119.069 120.400 -0.016 0.000 2.031 963 K HA -0.142 4.178 4.320 0.001 0.000 0.205 963 K C 2.252 178.857 176.600 0.009 0.000 1.049 963 K CA 1.616 57.907 56.287 0.007 0.000 0.939 963 K CB -0.103 32.435 32.500 0.063 0.000 0.717 963 K HN 0.363 nan 8.250 nan 0.000 0.438 964 C N 0.409 119.729 119.300 0.032 0.000 2.436 964 C HA -0.073 4.387 4.460 0.001 0.000 0.277 964 C C 2.624 177.608 174.990 -0.011 0.000 1.241 964 C CA 0.464 59.495 59.018 0.022 0.000 1.721 964 C CB -0.665 27.105 27.740 0.050 0.000 2.043 964 C HN 0.312 nan 8.230 nan 0.000 0.472 965 V N 0.876 120.772 119.914 -0.030 0.000 2.317 965 V HA -0.265 3.855 4.120 0.001 0.000 0.251 965 V C 1.972 178.009 176.094 -0.095 0.000 1.065 965 V CA 1.978 64.233 62.300 -0.074 0.000 1.049 965 V CB -0.516 31.235 31.823 -0.119 0.000 0.651 965 V HN 0.582 nan 8.190 nan 0.000 0.450 966 K N -0.181 120.137 120.400 -0.137 0.000 2.551 966 K HA 0.066 4.386 4.320 0.001 0.000 0.204 966 K C 0.222 176.942 176.600 0.199 0.000 1.033 966 K CA -0.036 56.170 56.287 -0.134 0.000 1.187 966 K CB -0.022 32.332 32.500 -0.243 0.000 0.900 966 K HN 0.426 nan 8.250 nan 0.000 0.499 967 D N 0.537 121.068 120.400 0.218 0.000 2.375 967 D HA 0.000 4.641 4.640 0.001 0.000 0.247 967 D C 0.815 177.151 176.300 0.061 0.000 1.061 967 D CA -0.208 53.908 54.000 0.193 0.000 0.834 967 D CB 1.393 42.228 40.800 0.059 0.000 1.247 967 D HN 0.175 nan 8.370 nan 0.000 0.489 968 Q N 2.909 122.798 119.800 0.148 0.000 2.197 968 Q HA -0.213 4.128 4.340 0.001 0.000 0.207 968 Q C 0.418 176.349 176.000 -0.115 0.000 0.984 968 Q CA 1.430 57.126 55.803 -0.178 0.000 0.869 968 Q CB 0.023 28.805 28.738 0.073 0.000 0.906 968 Q HN 0.341 nan 8.270 nan 0.000 0.426 969 N N 0.492 119.163 118.700 -0.048 0.000 2.428 969 N HA 0.020 4.761 4.740 0.001 0.000 0.181 969 N C 1.970 177.476 175.510 -0.007 0.000 1.028 969 N CA 1.164 54.202 53.050 -0.021 0.000 0.877 969 N CB -0.504 37.939 38.487 -0.074 0.000 1.064 969 N HN 0.389 nan 8.380 nan 0.000 0.434 970 G N 1.962 110.739 108.800 -0.039 0.000 2.408 970 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 970 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 970 G C 1.376 176.228 174.900 -0.081 0.000 1.150 970 G CA 1.153 46.231 45.100 -0.037 0.000 0.776 970 G HN 0.559 nan 8.290 nan 0.000 0.542 971 N N -0.227 118.359 118.700 -0.190 0.000 2.348 971 N HA -0.170 4.571 4.740 0.001 0.000 0.185 971 N C 1.731 177.034 175.510 -0.345 0.000 1.019 971 N CA 1.534 54.414 53.050 -0.283 0.000 0.880 971 N CB -0.548 37.682 38.487 -0.428 0.000 0.965 971 N HN 0.428 nan 8.380 nan 0.000 0.437 972 H N -0.781 118.195 119.070 -0.157 0.000 2.448 972 H HA 0.134 4.691 4.556 0.001 0.000 0.292 972 H C 1.921 177.195 175.328 -0.091 0.000 1.035 972 H CA 0.981 56.953 56.048 -0.127 0.000 1.349 972 H CB 0.122 29.801 29.762 -0.139 0.000 1.425 972 H HN 0.144 nan 8.280 nan 0.000 0.539 973 V N 0.813 120.737 119.914 0.018 0.000 2.307 973 V HA -0.198 3.923 4.120 0.001 0.000 0.245 973 V C 2.735 178.819 176.094 -0.016 0.000 1.045 973 V CA 1.179 63.477 62.300 -0.003 0.000 1.024 973 V CB -0.500 31.321 31.823 -0.004 0.000 0.651 973 V HN 0.150 nan 8.190 nan 0.000 0.449 974 V N -0.364 119.536 119.914 -0.024 0.000 2.255 974 V HA -0.356 3.765 4.120 0.001 0.000 0.247 974 V C 2.461 178.519 176.094 -0.060 0.000 1.051 974 V CA 2.235 64.520 62.300 -0.025 0.000 1.018 974 V CB -0.846 30.969 31.823 -0.013 0.000 0.641 974 V HN 0.582 nan 8.190 nan 0.000 0.445 975 Q N -0.255 119.499 119.800 -0.076 0.000 2.152 975 Q HA -0.306 4.035 4.340 0.001 0.000 0.206 975 Q C 2.348 178.296 176.000 -0.086 0.000 0.985 975 Q CA 1.948 57.702 55.803 -0.081 0.000 0.863 975 Q CB -0.269 28.424 28.738 -0.075 0.000 0.904 975 Q HN 0.468 nan 8.270 nan 0.000 0.422 976 K N 0.728 121.090 120.400 -0.064 0.000 2.057 976 K HA -0.099 4.222 4.320 0.001 0.000 0.206 976 K C 1.880 178.418 176.600 -0.103 0.000 1.050 976 K CA 1.425 57.666 56.287 -0.077 0.000 0.935 976 K CB -0.619 31.852 32.500 -0.048 0.000 0.715 976 K HN 0.212 nan 8.250 nan 0.000 0.439 977 C N 0.342 119.596 119.300 -0.077 0.000 2.413 977 C HA -0.034 4.427 4.460 0.001 0.000 0.276 977 C C 2.521 177.442 174.990 -0.115 0.000 1.236 977 C CA 0.782 59.759 59.018 -0.068 0.000 1.735 977 C CB -0.878 26.852 27.740 -0.016 0.000 2.031 977 C HN 0.488 nan 8.230 nan 0.000 0.474 978 I N 0.804 121.288 120.570 -0.143 0.000 2.361 978 I HA -0.206 3.964 4.170 0.001 0.000 0.251 978 I C 2.464 178.376 176.117 -0.342 0.000 1.133 978 I CA 1.600 62.790 61.300 -0.182 0.000 1.413 978 I CB -0.538 37.370 38.000 -0.153 0.000 1.073 978 I HN 0.521 nan 8.210 nan 0.000 0.424 979 E N -0.443 119.505 120.200 -0.420 0.000 2.170 979 E HA -0.091 4.259 4.350 0.001 0.000 0.191 979 E C 2.072 178.428 176.600 -0.407 0.000 0.981 979 E CA 0.951 56.933 56.400 -0.697 0.000 0.830 979 E CB 0.080 29.521 29.700 -0.432 0.000 0.775 979 E HN 0.496 nan 8.360 nan 0.000 0.470 980 C N 0.594 119.753 119.300 -0.235 0.000 2.791 980 C HA 0.220 4.680 4.460 0.001 0.000 0.288 980 C C 1.011 175.935 174.990 -0.109 0.000 1.271 980 C CA -0.457 58.468 59.018 -0.156 0.000 1.726 980 C CB 0.375 28.039 27.740 -0.127 0.000 2.145 980 C HN 0.016 nan 8.230 nan 0.000 0.572 981 V N 1.466 121.322 119.914 -0.097 0.000 2.716 981 V HA 0.208 4.329 4.120 0.001 0.000 0.304 981 V C -0.142 175.925 176.094 -0.044 0.000 1.053 981 V CA -0.438 61.830 62.300 -0.054 0.000 0.984 981 V CB 1.247 33.055 31.823 -0.025 0.000 1.021 981 V HN 0.401 nan 8.190 nan 0.000 0.467 982 Q N 4.950 124.736 119.800 -0.023 0.000 2.300 982 Q HA 0.072 4.413 4.340 0.001 0.000 0.280 982 Q C -1.425 174.568 176.000 -0.011 0.000 1.033 982 Q CA -0.981 54.814 55.803 -0.013 0.000 0.903 982 Q CB 0.444 29.179 28.738 -0.005 0.000 1.195 982 Q HN 0.487 nan 8.270 nan 0.000 0.386 983 P HA -0.225 nan 4.420 nan 0.000 0.221 983 P C 0.382 177.674 177.300 -0.014 0.000 1.145 983 P CA 1.143 64.230 63.100 -0.021 0.000 0.795 983 P CB 0.380 32.070 31.700 -0.016 0.000 0.775 984 Q N 0.727 120.526 119.800 -0.001 0.000 2.181 984 Q HA -0.081 4.259 4.340 0.001 0.000 0.205 984 Q C 1.845 177.862 176.000 0.028 0.000 0.980 984 Q CA 1.738 57.546 55.803 0.009 0.000 0.862 984 Q CB -1.283 27.460 28.738 0.009 0.000 0.905 984 Q HN 0.435 nan 8.270 nan 0.000 0.429 985 S N -0.623 115.101 115.700 0.039 0.000 2.597 985 S HA 0.194 4.665 4.470 0.001 0.000 0.224 985 S C 0.993 175.682 174.600 0.149 0.000 0.955 985 S CA -0.261 57.992 58.200 0.088 0.000 0.933 985 S CB 0.219 63.465 63.200 0.077 0.000 0.788 985 S HN 0.046 nan 8.310 nan 0.000 0.488 986 L N 1.360 122.608 121.223 0.043 0.000 2.769 986 L HA 0.407 4.748 4.340 0.001 0.000 0.240 986 L C 2.110 178.865 176.870 -0.192 0.000 1.163 986 L CA 0.408 55.196 54.840 -0.087 0.000 0.962 986 L CB -0.510 41.464 42.059 -0.142 0.000 1.258 986 L HN 0.202 nan 8.230 nan 0.000 0.513 987 Q N 0.043 119.825 119.800 -0.030 0.000 2.061 987 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 987 Q C 2.243 178.210 176.000 -0.054 0.000 0.984 987 Q CA 2.026 57.809 55.803 -0.033 0.000 0.846 987 Q CB -0.368 28.395 28.738 0.041 0.000 0.902 987 Q HN 0.638 nan 8.270 nan 0.000 0.421 988 F N -0.930 119.017 119.950 -0.005 0.000 2.236 988 F HA -0.160 4.368 4.527 0.001 0.000 0.302 988 F C 1.882 177.702 175.800 0.034 0.000 1.073 988 F CA 0.856 58.863 58.000 0.011 0.000 1.336 988 F CB -0.658 38.348 39.000 0.011 0.000 1.040 988 F HN -0.037 nan 8.300 nan 0.000 0.507 989 I N 0.498 120.471 120.570 -0.996 0.000 2.233 989 I HA -0.220 3.951 4.170 0.001 0.000 0.243 989 I C 2.461 178.402 176.117 -0.293 0.000 1.093 989 I CA 0.658 61.559 61.300 -0.665 0.000 1.380 989 I CB -0.435 37.090 38.000 -0.791 0.000 1.067 989 I HN 0.127 nan 8.210 nan 0.000 0.413 990 I N 0.793 121.166 120.570 -0.329 0.000 2.335 990 I HA -0.289 3.882 4.170 0.001 0.000 0.251 990 I C 2.013 178.119 176.117 -0.018 0.000 1.129 990 I CA 1.671 62.839 61.300 -0.220 0.000 1.402 990 I CB -1.262 36.638 38.000 -0.168 0.000 1.069 990 I HN 0.276 nan 8.210 nan 0.000 0.424 991 D N 1.072 121.476 120.400 0.006 0.000 2.144 991 D HA -0.056 4.584 4.640 0.001 0.000 0.200 991 D C 2.285 178.649 176.300 0.106 0.000 0.978 991 D CA 1.413 55.450 54.000 0.060 0.000 0.833 991 D CB 0.017 40.856 40.800 0.065 0.000 0.961 991 D HN 0.286 nan 8.370 nan 0.000 0.470 992 A N 0.041 122.952 122.820 0.152 0.000 2.015 992 A HA -0.131 4.190 4.320 0.001 0.000 0.219 992 A C 1.692 179.354 177.584 0.131 0.000 1.163 992 A CA 0.801 52.923 52.037 0.143 0.000 0.646 992 A CB -0.743 18.353 19.000 0.160 0.000 0.806 992 A HN 0.131 nan 8.150 nan 0.000 0.448 993 F N -0.059 119.858 119.950 -0.056 0.000 2.661 993 F HA 0.153 4.681 4.527 0.001 0.000 0.298 993 F C 1.024 176.811 175.800 -0.021 0.000 1.137 993 F CA 0.214 58.185 58.000 -0.048 0.000 1.454 993 F CB -0.392 38.568 39.000 -0.065 0.000 1.103 993 F HN -0.003 nan 8.300 nan 0.000 0.577 994 K N 1.084 121.574 120.400 0.149 0.000 2.405 994 K HA 0.192 4.512 4.320 0.001 0.000 0.273 994 K C 1.125 177.765 176.600 0.067 0.000 1.116 994 K CA 0.938 57.280 56.287 0.091 0.000 1.155 994 K CB -0.681 31.858 32.500 0.065 0.000 0.858 994 K HN 0.414 nan 8.250 nan 0.000 0.477 995 G N 3.579 112.427 108.800 0.080 0.000 2.148 995 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 995 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 995 G C 0.301 175.236 174.900 0.059 0.000 0.981 995 G CA 0.444 45.589 45.100 0.075 0.000 0.670 995 G HN 0.612 nan 8.290 nan 0.000 0.528 996 Q N -0.945 118.878 119.800 0.038 0.000 2.127 996 Q HA 0.319 4.660 4.340 0.001 0.000 0.222 996 Q C 2.272 178.253 176.000 -0.032 0.000 0.794 996 Q CA 0.494 56.273 55.803 -0.039 0.000 1.010 996 Q CB 0.684 29.322 28.738 -0.167 0.000 1.170 996 Q HN 0.450 nan 8.270 nan 0.000 0.479 997 V N 0.548 120.511 119.914 0.082 0.000 2.490 997 V HA -0.208 3.912 4.120 0.001 0.000 0.250 997 V C 1.855 177.989 176.094 0.066 0.000 1.061 997 V CA 1.778 64.150 62.300 0.120 0.000 1.064 997 V CB -0.653 31.268 31.823 0.164 0.000 0.670 997 V HN 0.304 nan 8.190 nan 0.000 0.461 998 F N 1.214 121.095 119.950 -0.114 0.000 2.187 998 F HA 0.044 4.571 4.527 0.001 0.000 0.295 998 F C 2.306 178.001 175.800 -0.175 0.000 1.091 998 F CA 1.260 59.105 58.000 -0.257 0.000 1.308 998 F CB -0.260 38.295 39.000 -0.742 0.000 1.030 998 F HN 0.062 nan 8.300 nan 0.000 0.487 999 A N 0.737 123.411 122.820 -0.245 0.000 1.933 999 A HA -0.097 4.223 4.320 0.001 0.000 0.218 999 A C 2.208 179.635 177.584 -0.262 0.000 1.175 999 A CA 1.654 53.521 52.037 -0.283 0.000 0.628 999 A CB -1.043 17.886 19.000 -0.118 0.000 0.814 999 A HN 0.510 nan 8.150 nan 0.000 0.444 1000 L N -0.942 120.148 121.223 -0.221 0.000 2.179 1000 L HA -0.061 4.280 4.340 0.001 0.000 0.208 1000 L C 2.676 179.471 176.870 -0.126 0.000 1.096 1000 L CA 1.083 55.805 54.840 -0.198 0.000 0.779 1000 L CB -0.364 41.536 42.059 -0.265 0.000 0.922 1000 L HN 0.294 nan 8.230 nan 0.000 0.443 1001 S N -0.481 115.135 115.700 -0.139 0.000 2.399 1001 S HA -0.138 4.332 4.470 0.001 0.000 0.231 1001 S C 1.806 176.336 174.600 -0.117 0.000 1.022 1001 S CA 1.806 59.949 58.200 -0.094 0.000 0.983 1001 S CB -0.239 62.922 63.200 -0.065 0.000 0.803 1001 S HN 0.609 nan 8.310 nan 0.000 0.480 1002 T N -0.964 113.434 114.554 -0.259 0.000 3.163 1002 T HA 0.115 4.466 4.350 0.001 0.000 0.252 1002 T C 0.244 174.892 174.700 -0.087 0.000 1.056 1002 T CA -0.295 61.697 62.100 -0.181 0.000 0.947 1002 T CB -0.202 68.405 68.868 -0.435 0.000 1.016 1002 T HN 0.347 nan 8.240 nan 0.000 0.554 1003 H N 2.249 121.151 119.070 -0.280 0.000 2.467 1003 H HA 0.301 4.858 4.556 0.001 0.000 0.331 1003 H C -1.889 173.028 175.328 -0.685 0.000 1.120 1003 H CA -2.232 53.573 56.048 -0.406 0.000 1.270 1003 H CB 2.571 32.138 29.762 -0.325 0.000 1.466 1003 H HN -0.102 nan 8.280 nan 0.000 0.504 1004 P HA -0.159 nan 4.420 nan 0.000 0.218 1004 P C 0.767 177.930 177.300 -0.229 0.000 1.148 1004 P CA 1.516 63.900 63.100 -1.193 0.000 0.822 1004 P CB 0.199 31.244 31.700 -1.091 0.000 0.784 1005 Y N -0.670 119.672 120.300 0.069 0.000 2.382 1005 Y HA 0.166 4.717 4.550 0.001 0.000 0.292 1005 Y C 2.987 178.830 175.900 -0.095 0.000 1.151 1005 Y CA 0.160 58.233 58.100 -0.044 0.000 1.198 1005 Y CB -1.077 37.351 38.460 -0.054 0.000 1.195 1005 Y HN -0.071 nan 8.280 nan 0.000 0.530 1006 G N 1.010 109.840 108.800 0.049 0.000 2.574 1006 G HA2 -0.425 3.535 3.960 0.001 0.000 0.220 1006 G HA3 -0.425 3.535 3.960 0.001 0.000 0.220 1006 G C 1.733 176.630 174.900 -0.005 0.000 1.173 1006 G CA 1.697 46.746 45.100 -0.085 0.000 0.772 1006 G HN 0.640 nan 8.290 nan 0.000 0.585 1007 C N 0.131 119.421 119.300 -0.016 0.000 2.410 1007 C HA 0.143 4.604 4.460 0.001 0.000 0.281 1007 C C 2.727 177.710 174.990 -0.012 0.000 1.318 1007 C CA 0.857 59.873 59.018 -0.004 0.000 1.776 1007 C CB -0.905 26.849 27.740 0.024 0.000 1.942 1007 C HN 0.325 nan 8.230 nan 0.000 0.508 1008 R N 1.209 121.695 120.500 -0.023 0.000 2.062 1008 R HA 0.038 4.379 4.340 0.001 0.000 0.229 1008 R C 2.416 178.682 176.300 -0.056 0.000 1.128 1008 R CA 1.462 57.533 56.100 -0.048 0.000 0.960 1008 R CB -1.165 29.090 30.300 -0.075 0.000 0.855 1008 R HN 0.573 nan 8.270 nan 0.000 0.432 1009 V N 1.969 121.862 119.914 -0.035 0.000 2.407 1009 V HA -0.209 3.912 4.120 0.001 0.000 0.248 1009 V C 2.468 178.527 176.094 -0.059 0.000 1.055 1009 V CA 1.320 63.603 62.300 -0.028 0.000 1.049 1009 V CB -0.448 31.419 31.823 0.072 0.000 0.662 1009 V HN 0.153 nan 8.190 nan 0.000 0.455 1010 I N 0.076 120.637 120.570 -0.015 0.000 2.286 1010 I HA -0.257 3.913 4.170 0.001 0.000 0.248 1010 I C 2.600 178.612 176.117 -0.174 0.000 1.115 1010 I CA 1.681 62.939 61.300 -0.070 0.000 1.392 1010 I CB -1.163 36.836 38.000 -0.001 0.000 1.065 1010 I HN 0.475 nan 8.210 nan 0.000 0.418 1011 Q N -0.049 119.628 119.800 -0.205 0.000 2.079 1011 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 1011 Q C 2.350 178.183 176.000 -0.278 0.000 0.974 1011 Q CA 0.946 56.496 55.803 -0.420 0.000 0.840 1011 Q CB -0.127 28.403 28.738 -0.347 0.000 0.898 1011 Q HN 0.380 nan 8.270 nan 0.000 0.430 1012 R N 0.774 121.203 120.500 -0.118 0.000 2.083 1012 R HA -0.113 4.227 4.340 0.001 0.000 0.237 1012 R C 2.175 178.480 176.300 0.009 0.000 1.137 1012 R CA 1.208 57.314 56.100 0.010 0.000 0.951 1012 R CB -0.820 29.476 30.300 -0.008 0.000 0.851 1012 R HN 0.373 nan 8.270 nan 0.000 0.434 1013 I N 0.918 121.423 120.570 -0.109 0.000 2.208 1013 I HA -0.275 3.895 4.170 0.001 0.000 0.245 1013 I C 2.247 178.293 176.117 -0.119 0.000 1.097 1013 I CA 1.176 62.391 61.300 -0.142 0.000 1.363 1013 I CB -0.280 37.561 38.000 -0.265 0.000 1.051 1013 I HN 0.091 nan 8.210 nan 0.000 0.413 1014 L N 0.159 121.291 121.223 -0.151 0.000 2.201 1014 L HA -0.183 4.157 4.340 0.001 0.000 0.212 1014 L C 2.223 179.060 176.870 -0.055 0.000 1.105 1014 L CA 1.276 56.055 54.840 -0.101 0.000 0.775 1014 L CB -0.440 41.537 42.059 -0.137 0.000 0.913 1014 L HN 0.270 nan 8.230 nan 0.000 0.440 1015 E N -1.481 118.654 120.200 -0.109 0.000 2.230 1015 E HA -0.080 4.270 4.350 0.001 0.000 0.192 1015 E C 1.702 178.008 176.600 -0.490 0.000 0.987 1015 E CA 0.616 56.858 56.400 -0.263 0.000 0.841 1015 E CB 0.232 29.730 29.700 -0.338 0.000 0.783 1015 E HN 0.536 nan 8.360 nan 0.000 0.481 1016 H N -1.454 117.576 119.070 -0.067 0.000 2.800 1016 H HA 0.216 4.772 4.556 0.001 0.000 0.257 1016 H C 0.727 176.012 175.328 -0.072 0.000 0.967 1016 H CA -0.124 55.883 56.048 -0.069 0.000 1.192 1016 H CB 0.157 29.872 29.762 -0.078 0.000 1.441 1016 H HN 0.106 nan 8.280 nan 0.000 0.461 1017 C N 2.209 121.514 119.300 0.009 0.000 2.649 1017 C HA 0.185 4.646 4.460 0.001 0.000 0.377 1017 C C 1.145 176.116 174.990 -0.031 0.000 1.321 1017 C CA -0.527 58.472 59.018 -0.032 0.000 2.368 1017 C CB 0.269 27.959 27.740 -0.083 0.000 2.597 1017 C HN 0.206 nan 8.230 nan 0.000 0.678 1018 L N 2.764 123.968 121.223 -0.031 0.000 2.452 1018 L HA 0.183 4.524 4.340 0.001 0.000 0.267 1018 L C -1.234 175.622 176.870 -0.023 0.000 1.188 1018 L CA -0.894 53.932 54.840 -0.023 0.000 0.821 1018 L CB 0.126 42.174 42.059 -0.018 0.000 1.102 1018 L HN 0.477 nan 8.230 nan 0.000 0.470 1019 P HA -0.259 nan 4.420 nan 0.000 0.219 1019 P C 0.753 178.048 177.300 -0.007 0.000 1.158 1019 P CA 1.720 64.815 63.100 -0.008 0.000 0.895 1019 P CB -0.027 31.670 31.700 -0.004 0.000 0.792 1020 D N -1.530 118.865 120.400 -0.009 0.000 2.363 1020 D HA -0.125 4.516 4.640 0.001 0.000 0.220 1020 D C 1.535 177.826 176.300 -0.015 0.000 0.994 1020 D CA 0.796 54.791 54.000 -0.007 0.000 0.890 1020 D CB -0.458 40.338 40.800 -0.005 0.000 0.906 1020 D HN 0.343 nan 8.370 nan 0.000 0.530 1021 Q N 0.210 119.993 119.800 -0.028 0.000 2.304 1021 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 1021 Q C 2.228 178.195 176.000 -0.055 0.000 0.936 1021 Q CA 1.329 57.102 55.803 -0.050 0.000 0.878 1021 Q CB 0.169 28.864 28.738 -0.072 0.000 0.983 1021 Q HN 0.408 nan 8.270 nan 0.000 0.516 1022 T N 0.372 114.899 114.554 -0.044 0.000 2.857 1022 T HA -0.112 4.239 4.350 0.001 0.000 0.266 1022 T C 1.860 176.552 174.700 -0.013 0.000 1.048 1022 T CA 0.689 62.766 62.100 -0.040 0.000 1.139 1022 T CB -0.304 68.547 68.868 -0.028 0.000 0.874 1022 T HN 0.077 nan 8.240 nan 0.000 0.455 1023 L N 3.495 124.719 121.223 0.002 0.000 1.990 1023 L HA -0.014 4.326 4.340 0.001 0.000 0.213 1023 L C -0.517 176.372 176.870 0.031 0.000 1.072 1023 L CA 2.147 57.001 54.840 0.024 0.000 0.755 1023 L CB -1.350 40.721 42.059 0.021 0.000 0.889 1023 L HN 0.168 nan 8.230 nan 0.000 0.432 1024 P HA -0.128 nan 4.420 nan 0.000 0.223 1024 P C 1.982 179.304 177.300 0.037 0.000 1.151 1024 P CA 1.251 64.369 63.100 0.031 0.000 0.787 1024 P CB -0.098 31.616 31.700 0.022 0.000 0.788 1025 I N -0.089 120.490 120.570 0.014 0.000 2.163 1025 I HA -0.156 4.014 4.170 0.001 0.000 0.240 1025 I C 2.673 178.800 176.117 0.016 0.000 1.081 1025 I CA 1.104 62.412 61.300 0.014 0.000 1.353 1025 I CB -1.503 36.474 38.000 -0.037 0.000 1.054 1025 I HN -0.061 nan 8.210 nan 0.000 0.407 1026 L N 0.438 121.660 121.223 -0.002 0.000 2.079 1026 L HA -0.241 4.099 4.340 0.001 0.000 0.210 1026 L C 2.590 179.475 176.870 0.025 0.000 1.081 1026 L CA 1.275 56.089 54.840 -0.042 0.000 0.752 1026 L CB -0.519 41.547 42.059 0.013 0.000 0.896 1026 L HN 0.233 nan 8.230 nan 0.000 0.433 1027 E N 0.732 120.994 120.200 0.104 0.000 2.038 1027 E HA -0.245 4.105 4.350 0.001 0.000 0.195 1027 E C 1.990 178.654 176.600 0.108 0.000 1.000 1027 E CA 1.695 58.177 56.400 0.136 0.000 0.803 1027 E CB -0.057 29.694 29.700 0.085 0.000 0.750 1027 E HN 0.424 nan 8.360 nan 0.000 0.448 1028 E N 0.020 120.279 120.200 0.099 0.000 2.077 1028 E HA -0.180 4.170 4.350 0.001 0.000 0.193 1028 E C 2.341 179.062 176.600 0.201 0.000 0.989 1028 E CA 1.058 57.550 56.400 0.152 0.000 0.800 1028 E CB -0.215 29.596 29.700 0.185 0.000 0.746 1028 E HN 0.292 nan 8.360 nan 0.000 0.452 1029 L N 0.742 122.029 121.223 0.106 0.000 1.989 1029 L HA -0.238 4.103 4.340 0.001 0.000 0.211 1029 L C 2.605 179.496 176.870 0.036 0.000 1.071 1029 L CA 1.294 56.170 54.840 0.060 0.000 0.749 1029 L CB -0.597 41.405 42.059 -0.094 0.000 0.890 1029 L HN 0.288 nan 8.230 nan 0.000 0.431 1030 H N -0.214 118.894 119.070 0.063 0.000 2.422 1030 H HA -0.201 4.355 4.556 0.001 0.000 0.298 1030 H C 2.296 177.605 175.328 -0.031 0.000 1.098 1030 H CA 1.371 57.432 56.048 0.021 0.000 1.315 1030 H CB -0.175 29.590 29.762 0.006 0.000 1.382 1030 H HN 0.505 nan 8.280 nan 0.000 0.523 1031 Q N -0.107 119.710 119.800 0.029 0.000 2.135 1031 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 1031 Q C 0.878 176.643 176.000 -0.391 0.000 0.981 1031 Q CA 1.088 56.761 55.803 -0.215 0.000 0.856 1031 Q CB 0.078 28.602 28.738 -0.356 0.000 0.902 1031 Q HN 0.676 nan 8.270 nan 0.000 0.425 1032 H N -1.193 117.873 119.070 -0.007 0.000 2.487 1032 H HA 0.123 4.679 4.556 0.001 0.000 0.290 1032 H C 1.581 176.925 175.328 0.028 0.000 1.081 1032 H CA 0.273 56.291 56.048 -0.049 0.000 1.116 1032 H CB 0.457 30.186 29.762 -0.055 0.000 1.560 1032 H HN 0.182 nan 8.280 nan 0.000 0.548 1033 T N 0.908 115.526 114.554 0.108 0.000 2.592 1033 T HA -0.284 4.067 4.350 0.001 0.000 0.267 1033 T C 1.937 176.677 174.700 0.068 0.000 1.060 1033 T CA 2.262 64.418 62.100 0.093 0.000 1.167 1033 T CB 0.094 69.012 68.868 0.084 0.000 0.863 1033 T HN 0.579 nan 8.240 nan 0.000 0.431 1034 E N -0.469 119.753 120.200 0.037 0.000 2.086 1034 E HA -0.280 4.070 4.350 0.001 0.000 0.200 1034 E C 2.357 178.975 176.600 0.029 0.000 1.012 1034 E CA 1.827 58.236 56.400 0.014 0.000 0.812 1034 E CB -0.135 29.562 29.700 -0.004 0.000 0.743 1034 E HN 0.552 nan 8.360 nan 0.000 0.453 1035 Q N 0.261 120.107 119.800 0.077 0.000 2.083 1035 Q HA -0.032 4.308 4.340 0.001 0.000 0.198 1035 Q C 2.282 178.400 176.000 0.197 0.000 0.969 1035 Q CA 1.103 56.992 55.803 0.144 0.000 0.838 1035 Q CB -0.154 28.681 28.738 0.163 0.000 0.900 1035 Q HN 0.339 nan 8.270 nan 0.000 0.436 1036 L N 0.147 121.511 121.223 0.235 0.000 2.046 1036 L HA -0.142 4.198 4.340 0.001 0.000 0.208 1036 L C 2.204 179.094 176.870 0.033 0.000 1.077 1036 L CA 1.111 56.047 54.840 0.159 0.000 0.747 1036 L CB -0.787 41.380 42.059 0.180 0.000 0.896 1036 L HN 0.238 nan 8.230 nan 0.000 0.432 1037 V N -2.993 116.925 119.914 0.006 0.000 2.720 1037 V HA -0.251 3.869 4.120 0.001 0.000 0.256 1037 V C 1.751 177.772 176.094 -0.123 0.000 1.082 1037 V CA 1.460 63.729 62.300 -0.052 0.000 1.101 1037 V CB -0.728 31.065 31.823 -0.051 0.000 0.693 1037 V HN 0.550 nan 8.190 nan 0.000 0.479 1038 Q N 0.328 120.036 119.800 -0.153 0.000 2.319 1038 Q HA 0.196 4.537 4.340 0.001 0.000 0.202 1038 Q C 0.214 176.211 176.000 -0.005 0.000 0.896 1038 Q CA 0.155 55.788 55.803 -0.283 0.000 0.942 1038 Q CB 0.348 28.867 28.738 -0.366 0.000 1.083 1038 Q HN 0.786 nan 8.270 nan 0.000 0.510 1039 D N 0.631 120.987 120.400 -0.073 0.000 2.256 1039 D HA -0.038 4.603 4.640 0.001 0.000 0.250 1039 D C 1.169 177.143 176.300 -0.543 0.000 1.093 1039 D CA -0.112 53.780 54.000 -0.180 0.000 0.882 1039 D CB 1.021 41.750 40.800 -0.118 0.000 1.185 1039 D HN 0.067 nan 8.370 nan 0.000 0.437 1040 Q N 2.214 121.440 119.800 -0.957 0.000 2.297 1040 Q HA -0.237 4.104 4.340 0.001 0.000 0.208 1040 Q C 0.460 175.844 176.000 -1.028 0.000 0.981 1040 Q CA 1.543 56.306 55.803 -1.733 0.000 0.876 1040 Q CB -0.214 27.669 28.738 -1.425 0.000 0.921 1040 Q HN 0.722 nan 8.270 nan 0.000 0.446 1041 Y N -0.493 119.621 120.300 -0.310 0.000 2.581 1041 Y HA 0.350 4.900 4.550 0.001 0.000 0.271 1041 Y C 2.575 178.455 175.900 -0.034 0.000 1.100 1041 Y CA -0.200 57.857 58.100 -0.071 0.000 1.281 1041 Y CB 0.137 38.542 38.460 -0.092 0.000 1.237 1041 Y HN 0.186 nan 8.280 nan 0.000 0.514 1042 G N 1.352 110.158 108.800 0.010 0.000 2.432 1042 G HA2 -0.351 3.610 3.960 0.001 0.000 0.219 1042 G HA3 -0.351 3.610 3.960 0.001 0.000 0.219 1042 G C 1.251 176.149 174.900 -0.003 0.000 1.135 1042 G CA 1.364 46.467 45.100 0.005 0.000 0.767 1042 G HN 0.607 nan 8.290 nan 0.000 0.550 1043 N N -0.968 117.671 118.700 -0.102 0.000 2.289 1043 N HA -0.154 4.586 4.740 0.001 0.000 0.184 1043 N C 1.773 177.202 175.510 -0.135 0.000 1.016 1043 N CA 1.133 54.098 53.050 -0.141 0.000 0.872 1043 N CB -0.542 37.815 38.487 -0.216 0.000 0.973 1043 N HN 0.472 nan 8.380 nan 0.000 0.433 1044 Y N -0.226 120.083 120.300 0.014 0.000 2.314 1044 Y HA 0.031 4.582 4.550 0.001 0.000 0.293 1044 Y C 2.270 178.215 175.900 0.075 0.000 1.129 1044 Y CA 0.534 58.664 58.100 0.051 0.000 1.201 1044 Y CB 0.131 38.628 38.460 0.062 0.000 0.999 1044 Y HN 0.006 nan 8.280 nan 0.000 0.541 1045 V N -0.177 119.853 119.914 0.193 0.000 2.307 1045 V HA -0.277 3.843 4.120 0.001 0.000 0.245 1045 V C 2.116 178.279 176.094 0.116 0.000 1.045 1045 V CA 1.305 63.681 62.300 0.126 0.000 1.024 1045 V CB -0.464 31.397 31.823 0.063 0.000 0.651 1045 V HN 0.337 nan 8.190 nan 0.000 0.449 1046 I N -0.038 120.576 120.570 0.074 0.000 2.361 1046 I HA -0.236 3.935 4.170 0.001 0.000 0.251 1046 I C 2.535 178.686 176.117 0.057 0.000 1.133 1046 I CA 1.523 62.853 61.300 0.050 0.000 1.413 1046 I CB -1.290 36.729 38.000 0.032 0.000 1.073 1046 I HN 0.460 nan 8.210 nan 0.000 0.424 1047 Q N -0.678 119.160 119.800 0.063 0.000 2.119 1047 Q HA -0.220 4.121 4.340 0.001 0.000 0.201 1047 Q C 2.292 178.309 176.000 0.029 0.000 0.972 1047 Q CA 1.058 56.886 55.803 0.041 0.000 0.847 1047 Q CB -0.246 28.519 28.738 0.045 0.000 0.903 1047 Q HN 0.562 nan 8.270 nan 0.000 0.433 1048 H N 0.281 119.364 119.070 0.023 0.000 2.321 1048 H HA -0.104 4.453 4.556 0.001 0.000 0.300 1048 H C 1.953 177.269 175.328 -0.019 0.000 1.087 1048 H CA 1.538 57.607 56.048 0.035 0.000 1.319 1048 H CB 0.143 29.970 29.762 0.109 0.000 1.379 1048 H HN 0.052 nan 8.280 nan 0.000 0.501 1049 V N 1.286 121.299 119.914 0.165 0.000 2.407 1049 V HA -0.252 3.869 4.120 0.001 0.000 0.248 1049 V C 3.017 179.099 176.094 -0.019 0.000 1.055 1049 V CA 1.537 63.892 62.300 0.091 0.000 1.049 1049 V CB -0.604 31.252 31.823 0.054 0.000 0.662 1049 V HN 0.283 nan 8.190 nan 0.000 0.455 1050 L N -0.446 120.744 121.223 -0.056 0.000 2.093 1050 L HA -0.145 4.196 4.340 0.001 0.000 0.208 1050 L C 2.534 179.197 176.870 -0.344 0.000 1.085 1050 L CA 1.574 56.359 54.840 -0.092 0.000 0.755 1050 L CB -0.475 41.576 42.059 -0.014 0.000 0.904 1050 L HN 0.379 nan 8.230 nan 0.000 0.435 1051 E N -1.226 118.643 120.200 -0.552 0.000 2.112 1051 E HA -0.104 4.247 4.350 0.001 0.000 0.190 1051 E C 1.510 177.596 176.600 -0.857 0.000 0.979 1051 E CA 0.782 56.576 56.400 -1.011 0.000 0.814 1051 E CB 0.148 29.237 29.700 -1.019 0.000 0.762 1051 E HN 0.554 nan 8.360 nan 0.000 0.460 1052 H N -0.929 117.936 119.070 -0.342 0.000 2.986 1052 H HA 0.253 4.809 4.556 0.001 0.000 0.267 1052 H C 0.858 176.113 175.328 -0.121 0.000 1.072 1052 H CA 0.359 56.254 56.048 -0.254 0.000 1.202 1052 H CB 0.476 30.014 29.762 -0.373 0.000 1.535 1052 H HN 0.019 nan 8.280 nan 0.000 0.522 1053 G N 1.065 109.866 108.800 0.002 0.000 2.562 1053 G HA2 0.344 4.305 3.960 0.001 0.000 0.275 1053 G HA3 0.344 4.305 3.960 0.001 0.000 0.275 1053 G C 0.020 174.937 174.900 0.028 0.000 1.196 1053 G CA -0.686 44.437 45.100 0.040 0.000 0.908 1053 G HN 0.123 nan 8.290 nan 0.000 0.524 1054 R N 1.190 121.716 120.500 0.043 0.000 2.490 1054 R HA 0.151 4.491 4.340 0.001 0.000 0.280 1054 R C -1.527 174.798 176.300 0.043 0.000 1.077 1054 R CA -1.226 54.897 56.100 0.037 0.000 1.065 1054 R CB 0.825 31.147 30.300 0.037 0.000 1.003 1054 R HN 0.258 nan 8.270 nan 0.000 0.470 1055 P HA -0.302 nan 4.420 nan 0.000 0.219 1055 P C 0.435 177.752 177.300 0.029 0.000 1.158 1055 P CA 1.596 64.713 63.100 0.030 0.000 0.895 1055 P CB 0.185 31.898 31.700 0.021 0.000 0.792 1056 E N -0.842 119.372 120.200 0.024 0.000 2.058 1056 E HA -0.207 4.144 4.350 0.001 0.000 0.194 1056 E C 1.697 178.305 176.600 0.014 0.000 0.997 1056 E CA 1.306 57.710 56.400 0.007 0.000 0.801 1056 E CB -0.568 29.134 29.700 0.004 0.000 0.746 1056 E HN 0.392 nan 8.360 nan 0.000 0.450 1057 D N 0.630 121.084 120.400 0.091 0.000 2.144 1057 D HA -0.107 4.534 4.640 0.001 0.000 0.200 1057 D C 1.775 178.198 176.300 0.206 0.000 0.978 1057 D CA 0.901 55.043 54.000 0.237 0.000 0.833 1057 D CB -0.058 40.917 40.800 0.292 0.000 0.961 1057 D HN 0.144 nan 8.370 nan 0.000 0.470 1058 K N 0.739 121.204 120.400 0.108 0.000 2.026 1058 K HA -0.044 4.277 4.320 0.001 0.000 0.208 1058 K C 2.373 179.012 176.600 0.064 0.000 1.048 1058 K CA 0.842 57.179 56.287 0.083 0.000 0.929 1058 K CB -0.053 32.482 32.500 0.059 0.000 0.713 1058 K HN -0.081 nan 8.250 nan 0.000 0.439 1059 S N 1.301 117.023 115.700 0.036 0.000 2.383 1059 S HA -0.143 4.328 4.470 0.001 0.000 0.229 1059 S C 1.739 176.336 174.600 -0.006 0.000 1.030 1059 S CA 1.332 59.538 58.200 0.010 0.000 1.002 1059 S CB -0.096 63.100 63.200 -0.007 0.000 0.829 1059 S HN 0.281 nan 8.310 nan 0.000 0.467 1060 K N 0.645 121.024 120.400 -0.035 0.000 2.057 1060 K HA 0.013 4.334 4.320 0.001 0.000 0.207 1060 K C 2.002 178.615 176.600 0.021 0.000 1.049 1060 K CA 1.183 57.421 56.287 -0.082 0.000 0.931 1060 K CB -0.345 31.946 32.500 -0.348 0.000 0.714 1060 K HN 0.329 nan 8.250 nan 0.000 0.440 1061 I N 0.537 121.167 120.570 0.099 0.000 2.252 1061 I HA -0.233 3.938 4.170 0.001 0.000 0.245 1061 I C 2.344 178.495 176.117 0.056 0.000 1.102 1061 I CA 0.816 62.179 61.300 0.106 0.000 1.385 1061 I CB -0.152 37.921 38.000 0.121 0.000 1.064 1061 I HN -0.014 nan 8.210 nan 0.000 0.414 1062 V N 0.558 120.498 119.914 0.044 0.000 2.809 1062 V HA -0.103 4.017 4.120 0.001 0.000 0.256 1062 V C 2.400 178.504 176.094 0.017 0.000 1.080 1062 V CA 1.697 64.015 62.300 0.029 0.000 1.102 1062 V CB -0.125 31.715 31.823 0.028 0.000 0.705 1062 V HN 0.396 nan 8.190 nan 0.000 0.475 1063 A N -0.764 122.063 122.820 0.011 0.000 2.016 1063 A HA -0.040 4.281 4.320 0.001 0.000 0.217 1063 A C 2.097 179.682 177.584 0.002 0.000 1.162 1063 A CA 1.250 53.287 52.037 -0.000 0.000 0.662 1063 A CB -0.262 18.730 19.000 -0.014 0.000 0.812 1063 A HN 0.597 nan 8.150 nan 0.000 0.450 1064 E N -0.412 119.795 120.200 0.011 0.000 2.122 1064 E HA -0.040 4.311 4.350 0.001 0.000 0.190 1064 E C 1.672 178.278 176.600 0.009 0.000 0.977 1064 E CA 0.651 57.058 56.400 0.011 0.000 0.820 1064 E CB -0.257 29.459 29.700 0.026 0.000 0.770 1064 E HN 0.531 nan 8.360 nan 0.000 0.462 1065 I N 1.173 121.751 120.570 0.013 0.000 2.439 1065 I HA -0.124 4.047 4.170 0.001 0.000 0.251 1065 I C 1.502 177.623 176.117 0.007 0.000 1.139 1065 I CA 0.416 61.722 61.300 0.009 0.000 1.438 1065 I CB -0.349 37.658 38.000 0.013 0.000 1.085 1065 I HN -0.091 nan 8.210 nan 0.000 0.427 1066 R N 0.611 121.115 120.500 0.007 0.000 2.538 1066 R HA 0.218 4.559 4.340 0.001 0.000 0.282 1066 R C 1.230 177.532 176.300 0.003 0.000 1.009 1066 R CA 1.134 57.237 56.100 0.005 0.000 1.063 1066 R CB -0.058 30.244 30.300 0.004 0.000 0.945 1066 R HN 0.478 nan 8.270 nan 0.000 0.414 1067 G N 3.269 112.071 108.800 0.003 0.000 2.225 1067 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 1067 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 1067 G C 0.309 175.211 174.900 0.004 0.000 0.988 1067 G CA 0.300 45.402 45.100 0.003 0.000 0.625 1067 G HN 0.704 nan 8.290 nan 0.000 0.527 1068 N N -0.093 118.609 118.700 0.004 0.000 2.238 1068 N HA 0.228 4.969 4.740 0.001 0.000 0.235 1068 N C 1.728 177.241 175.510 0.005 0.000 1.209 1068 N CA 0.569 53.622 53.050 0.004 0.000 0.879 1068 N CB 1.046 39.534 38.487 0.000 0.000 1.136 1068 N HN 0.231 nan 8.380 nan 0.000 0.517 1069 V N 0.994 120.912 119.914 0.006 0.000 2.568 1069 V HA -0.198 3.922 4.120 0.001 0.000 0.253 1069 V C 2.270 178.370 176.094 0.010 0.000 1.072 1069 V CA 1.228 63.533 62.300 0.009 0.000 1.084 1069 V CB -0.246 31.582 31.823 0.008 0.000 0.676 1069 V HN 0.236 nan 8.190 nan 0.000 0.469 1070 L N 0.824 122.051 121.223 0.007 0.000 1.988 1070 L HA -0.084 4.256 4.340 0.001 0.000 0.207 1070 L C 2.530 179.407 176.870 0.011 0.000 1.071 1070 L CA 2.527 57.370 54.840 0.004 0.000 0.744 1070 L CB -0.621 41.439 42.059 0.001 0.000 0.893 1070 L HN 0.291 nan 8.230 nan 0.000 0.433 1071 V N -2.330 117.593 119.914 0.015 0.000 2.307 1071 V HA -0.226 3.895 4.120 0.001 0.000 0.245 1071 V C 2.439 178.559 176.094 0.042 0.000 1.045 1071 V CA 1.843 64.159 62.300 0.026 0.000 1.024 1071 V CB -1.212 30.625 31.823 0.024 0.000 0.651 1071 V HN 0.444 nan 8.190 nan 0.000 0.449 1072 L N 0.518 121.756 121.223 0.026 0.000 2.275 1072 L HA -0.080 4.261 4.340 0.001 0.000 0.215 1072 L C 2.740 179.637 176.870 0.045 0.000 1.119 1072 L CA 1.532 56.386 54.840 0.024 0.000 0.790 1072 L CB -0.633 41.420 42.059 -0.009 0.000 0.919 1072 L HN 0.350 nan 8.230 nan 0.000 0.443 1073 S N -0.541 115.183 115.700 0.040 0.000 2.428 1073 S HA -0.142 4.328 4.470 0.001 0.000 0.230 1073 S C 1.760 176.407 174.600 0.080 0.000 1.014 1073 S CA 0.947 59.177 58.200 0.050 0.000 0.957 1073 S CB -0.032 63.191 63.200 0.037 0.000 0.784 1073 S HN 0.507 nan 8.310 nan 0.000 0.499 1074 Q N -0.141 119.706 119.800 0.080 0.000 2.403 1074 Q HA 0.091 4.432 4.340 0.001 0.000 0.203 1074 Q C 0.353 176.431 176.000 0.130 0.000 0.932 1074 Q CA 0.179 56.048 55.803 0.110 0.000 0.945 1074 Q CB 0.178 28.948 28.738 0.054 0.000 1.045 1074 Q HN 0.502 nan 8.270 nan 0.000 0.511 1075 H N 1.251 120.287 119.070 -0.058 0.000 2.525 1075 H HA 0.075 4.632 4.556 0.001 0.000 0.339 1075 H C 0.766 175.738 175.328 -0.594 0.000 1.109 1075 H CA 0.416 56.342 56.048 -0.204 0.000 1.352 1075 H CB 1.275 30.958 29.762 -0.132 0.000 1.461 1075 H HN -0.018 nan 8.280 nan 0.000 0.533 1076 K N 3.383 123.008 120.400 -1.293 0.000 2.063 1076 K HA -0.124 4.196 4.320 0.001 0.000 0.208 1076 K C 1.088 177.070 176.600 -1.031 0.000 1.048 1076 K CA 1.542 56.766 56.287 -1.773 0.000 0.928 1076 K CB 0.079 31.586 32.500 -1.655 0.000 0.713 1076 K HN 0.513 nan 8.250 nan 0.000 0.442 1077 F N -0.260 119.639 119.950 -0.086 0.000 2.317 1077 F HA 0.165 4.692 4.527 0.001 0.000 0.290 1077 F C 2.393 178.144 175.800 -0.083 0.000 1.075 1077 F CA 0.227 58.186 58.000 -0.069 0.000 1.380 1077 F CB -0.114 38.869 39.000 -0.027 0.000 1.093 1077 F HN 0.042 nan 8.300 nan 0.000 0.524 1078 A N 0.297 123.208 122.820 0.151 0.000 2.019 1078 A HA -0.181 4.140 4.320 0.001 0.000 0.219 1078 A C 2.242 179.815 177.584 -0.018 0.000 1.164 1078 A CA 1.764 53.779 52.037 -0.036 0.000 0.644 1078 A CB -1.086 17.814 19.000 -0.166 0.000 0.805 1078 A HN 0.402 nan 8.150 nan 0.000 0.449 1079 S N 0.479 116.166 115.700 -0.022 0.000 2.442 1079 S HA -0.200 4.271 4.470 0.001 0.000 0.236 1079 S C 1.413 175.998 174.600 -0.025 0.000 1.007 1079 S CA 1.547 59.736 58.200 -0.018 0.000 0.965 1079 S CB -0.774 62.416 63.200 -0.016 0.000 0.773 1079 S HN 0.684 nan 8.310 nan 0.000 0.504 1080 N N 1.102 119.767 118.700 -0.058 0.000 2.300 1080 N HA 0.062 4.803 4.740 0.001 0.000 0.179 1080 N C 1.497 176.989 175.510 -0.030 0.000 1.016 1080 N CA 1.035 54.052 53.050 -0.055 0.000 0.876 1080 N CB -0.255 38.173 38.487 -0.098 0.000 0.979 1080 N HN 0.271 nan 8.380 nan 0.000 0.432 1081 V N 0.499 120.394 119.914 -0.032 0.000 2.379 1081 V HA -0.124 3.997 4.120 0.001 0.000 0.245 1081 V C 2.245 178.343 176.094 0.007 0.000 1.044 1081 V CA 1.348 63.639 62.300 -0.015 0.000 1.036 1081 V CB -0.550 31.260 31.823 -0.022 0.000 0.664 1081 V HN 0.332 nan 8.190 nan 0.000 0.453 1082 V N -0.745 119.173 119.914 0.007 0.000 2.970 1082 V HA -0.127 3.994 4.120 0.001 0.000 0.260 1082 V C 2.063 178.171 176.094 0.023 0.000 1.100 1082 V CA 1.837 64.147 62.300 0.016 0.000 1.122 1082 V CB -0.412 31.420 31.823 0.015 0.000 0.721 1082 V HN 0.634 nan 8.190 nan 0.000 0.483 1083 E N 0.099 120.315 120.200 0.025 0.000 2.107 1083 E HA -0.188 4.163 4.350 0.001 0.000 0.191 1083 E C 2.119 178.738 176.600 0.031 0.000 0.982 1083 E CA 1.213 57.632 56.400 0.032 0.000 0.809 1083 E CB -0.067 29.656 29.700 0.039 0.000 0.756 1083 E HN 0.445 nan 8.360 nan 0.000 0.459 1084 K N 0.336 120.765 120.400 0.048 0.000 2.148 1084 K HA -0.070 4.250 4.320 0.001 0.000 0.204 1084 K C 1.919 178.580 176.600 0.102 0.000 1.050 1084 K CA 0.766 57.114 56.287 0.102 0.000 0.942 1084 K CB -0.364 32.190 32.500 0.091 0.000 0.724 1084 K HN 0.134 nan 8.250 nan 0.000 0.446 1085 C N -0.860 118.475 119.300 0.058 0.000 2.489 1085 C HA -0.031 4.429 4.460 0.001 0.000 0.279 1085 C C 2.447 177.453 174.990 0.026 0.000 1.266 1085 C CA 0.421 59.469 59.018 0.050 0.000 1.707 1085 C CB -0.668 27.094 27.740 0.035 0.000 2.059 1085 C HN 0.210 nan 8.230 nan 0.000 0.481 1086 V N 1.142 121.062 119.914 0.011 0.000 2.370 1086 V HA -0.284 3.836 4.120 0.001 0.000 0.252 1086 V C 2.449 178.519 176.094 -0.041 0.000 1.068 1086 V CA 2.709 65.005 62.300 -0.007 0.000 1.061 1086 V CB -1.079 30.743 31.823 -0.002 0.000 0.656 1086 V HN 0.671 nan 8.190 nan 0.000 0.455 1087 T N -1.665 112.842 114.554 -0.078 0.000 2.770 1087 T HA -0.087 4.264 4.350 0.001 0.000 0.258 1087 T C 1.586 176.089 174.700 -0.327 0.000 1.039 1087 T CA 1.169 63.136 62.100 -0.222 0.000 1.143 1087 T CB -0.256 68.422 68.868 -0.317 0.000 0.866 1087 T HN 0.544 nan 8.240 nan 0.000 0.428 1088 H N 0.536 119.598 119.070 -0.014 0.000 2.529 1088 H HA 0.593 5.149 4.556 0.001 0.000 0.277 1088 H C 1.082 176.405 175.328 -0.009 0.000 1.004 1088 H CA -0.180 55.857 56.048 -0.019 0.000 1.167 1088 H CB -0.179 29.561 29.762 -0.037 0.000 1.445 1088 H HN 0.310 nan 8.280 nan 0.000 0.554 1089 A N 1.375 124.231 122.820 0.061 0.000 2.292 1089 A HA 0.320 4.640 4.320 0.001 0.000 0.265 1089 A C 0.904 178.505 177.584 0.028 0.000 1.133 1089 A CA -0.113 51.950 52.037 0.044 0.000 0.807 1089 A CB 0.257 19.273 19.000 0.027 0.000 1.102 1089 A HN 0.363 nan 8.150 nan 0.000 0.502 1090 S N -0.894 114.819 115.700 0.021 0.000 2.645 1090 S HA 0.284 4.755 4.470 0.001 0.000 0.266 1090 S C 1.020 175.623 174.600 0.005 0.000 1.258 1090 S CA -0.161 58.048 58.200 0.014 0.000 0.990 1090 S CB 0.598 63.805 63.200 0.012 0.000 0.967 1090 S HN 0.649 nan 8.310 nan 0.000 0.556 1091 R N 0.260 120.760 120.500 0.002 0.000 2.094 1091 R HA -0.095 4.246 4.340 0.001 0.000 0.239 1091 R C 2.433 178.732 176.300 -0.002 0.000 1.137 1091 R CA 2.054 58.152 56.100 -0.003 0.000 0.943 1091 R CB -1.446 28.852 30.300 -0.003 0.000 0.850 1091 R HN 0.745 nan 8.270 nan 0.000 0.433 1092 T N 0.908 115.462 114.554 -0.000 0.000 2.684 1092 T HA -0.166 4.184 4.350 0.001 0.000 0.267 1092 T C 1.647 176.347 174.700 0.000 0.000 1.036 1092 T CA 1.539 63.639 62.100 -0.001 0.000 1.148 1092 T CB -0.155 68.713 68.868 -0.000 0.000 0.863 1092 T HN 0.371 nan 8.240 nan 0.000 0.436 1093 E N 0.459 120.661 120.200 0.003 0.000 2.058 1093 E HA -0.167 4.184 4.350 0.001 0.000 0.194 1093 E C 2.407 179.009 176.600 0.004 0.000 0.997 1093 E CA 1.021 57.424 56.400 0.005 0.000 0.801 1093 E CB -0.117 29.589 29.700 0.009 0.000 0.746 1093 E HN 0.340 nan 8.360 nan 0.000 0.450 1094 R N 0.740 121.241 120.500 0.002 0.000 2.083 1094 R HA -0.176 4.165 4.340 0.001 0.000 0.237 1094 R C 2.215 178.514 176.300 -0.002 0.000 1.137 1094 R CA 1.591 57.690 56.100 -0.002 0.000 0.951 1094 R CB -0.306 29.988 30.300 -0.010 0.000 0.851 1094 R HN 0.152 nan 8.270 nan 0.000 0.434 1095 A N 0.218 123.036 122.820 -0.002 0.000 1.933 1095 A HA -0.085 4.236 4.320 0.001 0.000 0.218 1095 A C 2.198 179.782 177.584 0.000 0.000 1.175 1095 A CA 1.660 53.696 52.037 -0.002 0.000 0.628 1095 A CB -0.305 18.693 19.000 -0.003 0.000 0.814 1095 A HN 0.262 nan 8.150 nan 0.000 0.444 1096 V N -0.395 119.520 119.914 0.001 0.000 2.951 1096 V HA -0.099 4.022 4.120 0.001 0.000 0.255 1096 V C 2.364 178.460 176.094 0.003 0.000 1.088 1096 V CA 1.209 63.510 62.300 0.002 0.000 1.109 1096 V CB -0.547 31.277 31.823 0.001 0.000 0.724 1096 V HN 0.524 nan 8.190 nan 0.000 0.471 1097 L N -0.541 120.684 121.223 0.004 0.000 2.044 1097 L HA -0.078 4.263 4.340 0.001 0.000 0.205 1097 L C 2.306 179.180 176.870 0.006 0.000 1.075 1097 L CA 1.619 56.462 54.840 0.006 0.000 0.747 1097 L CB -0.349 41.714 42.059 0.007 0.000 0.903 1097 L HN 0.231 nan 8.230 nan 0.000 0.435 1098 I N -0.198 120.375 120.570 0.005 0.000 2.315 1098 I HA -0.278 3.892 4.170 0.001 0.000 0.248 1098 I C 2.050 178.171 176.117 0.007 0.000 1.117 1098 I CA 1.399 62.703 61.300 0.006 0.000 1.404 1098 I CB -0.317 37.687 38.000 0.005 0.000 1.071 1098 I HN 0.285 nan 8.210 nan 0.000 0.419 1099 D N 0.936 121.339 120.400 0.006 0.000 2.219 1099 D HA -0.247 4.394 4.640 0.001 0.000 0.205 1099 D C 2.115 178.419 176.300 0.008 0.000 0.970 1099 D CA 0.940 54.944 54.000 0.007 0.000 0.851 1099 D CB 0.039 40.842 40.800 0.004 0.000 0.943 1099 D HN 0.276 nan 8.370 nan 0.000 0.488 1100 E N -0.322 119.882 120.200 0.007 0.000 2.153 1100 E HA -0.157 4.193 4.350 0.001 0.000 0.194 1100 E C 1.928 178.532 176.600 0.008 0.000 0.988 1100 E CA 1.360 57.765 56.400 0.007 0.000 0.811 1100 E CB 0.146 29.850 29.700 0.006 0.000 0.746 1100 E HN 0.377 nan 8.360 nan 0.000 0.466 1101 V N -2.012 117.906 119.914 0.007 0.000 3.406 1101 V HA -0.060 4.061 4.120 0.001 0.000 0.263 1101 V C 2.090 178.188 176.094 0.006 0.000 1.172 1101 V CA 0.614 62.916 62.300 0.004 0.000 1.140 1101 V CB -0.409 31.414 31.823 0.001 0.000 0.784 1101 V HN 0.314 nan 8.190 nan 0.000 0.467 1102 C N 0.929 120.236 119.300 0.011 0.000 2.505 1102 C HA -0.001 4.460 4.460 0.001 0.000 0.279 1102 C C 2.919 177.922 174.990 0.022 0.000 1.316 1102 C CA 1.446 60.474 59.018 0.018 0.000 1.720 1102 C CB -0.769 26.983 27.740 0.021 0.000 2.050 1102 C HN 0.643 nan 8.230 nan 0.000 0.493 1103 T N 1.327 115.892 114.554 0.019 0.000 2.612 1103 T HA -0.041 4.309 4.350 0.001 0.000 0.259 1103 T C 0.849 175.564 174.700 0.024 0.000 1.065 1103 T CA 0.683 62.795 62.100 0.021 0.000 1.167 1103 T CB -0.390 68.487 68.868 0.015 0.000 0.863 1103 T HN 0.417 nan 8.240 nan 0.000 0.407 1104 M N 2.097 121.709 119.600 0.019 0.000 2.193 1104 M HA -0.071 4.409 4.480 0.001 0.000 0.332 1104 M C -0.127 176.192 176.300 0.031 0.000 1.044 1104 M CA 1.105 56.418 55.300 0.021 0.000 0.967 1104 M CB -0.210 32.398 32.600 0.015 0.000 1.631 1104 M HN 0.262 nan 8.290 nan 0.000 0.454 1105 N N 1.472 120.194 118.700 0.037 0.000 2.569 1105 N HA 0.107 4.848 4.740 0.001 0.000 0.254 1105 N C -1.270 174.271 175.510 0.051 0.000 1.004 1105 N CA -0.468 52.615 53.050 0.055 0.000 0.904 1105 N CB 1.046 39.569 38.487 0.059 0.000 1.165 1105 N HN 0.587 nan 8.380 nan 0.000 0.513 1106 D N 3.481 123.913 120.400 0.052 0.000 2.383 1106 D HA 0.147 4.788 4.640 0.001 0.000 0.245 1106 D C 1.044 177.383 176.300 0.064 0.000 1.263 1106 D CA 0.631 54.656 54.000 0.041 0.000 0.936 1106 D CB 0.278 41.088 40.800 0.017 0.000 1.053 1106 D HN 0.789 nan 8.370 nan 0.000 0.507 1107 G N 5.688 114.520 108.800 0.054 0.000 2.566 1107 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 1107 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 1107 G C -1.314 173.631 174.900 0.075 0.000 1.225 1107 G CA 0.024 45.158 45.100 0.058 0.000 0.966 1107 G HN 0.493 nan 8.290 nan 0.000 0.560 1108 P HA 0.057 nan 4.420 nan 0.000 0.221 1108 P C 0.713 178.078 177.300 0.109 0.000 1.145 1108 P CA 1.778 64.922 63.100 0.072 0.000 0.795 1108 P CB -0.018 31.721 31.700 0.064 0.000 0.775 1109 H N -1.973 117.140 119.070 0.072 0.000 2.821 1109 H HA 0.374 4.931 4.556 0.001 0.000 0.373 1109 H C -0.096 175.283 175.328 0.085 0.000 1.165 1109 H CA -1.095 55.004 56.048 0.085 0.000 1.154 1109 H CB 1.626 31.463 29.762 0.125 0.000 1.765 1109 H HN -0.254 nan 8.280 nan 0.000 0.549 1110 S N 1.054 116.972 115.700 0.363 0.000 2.516 1110 S HA -0.138 4.332 4.470 0.001 0.000 0.285 1110 S C 1.280 175.896 174.600 0.027 0.000 1.312 1110 S CA 0.539 58.807 58.200 0.114 0.000 1.026 1110 S CB 0.286 63.501 63.200 0.025 0.000 0.801 1110 S HN 0.711 nan 8.310 nan 0.000 0.504 1111 A N 3.640 126.466 122.820 0.010 0.000 1.970 1111 A HA 0.062 4.383 4.320 0.001 0.000 0.216 1111 A C 1.986 179.537 177.584 -0.055 0.000 1.170 1111 A CA 1.121 53.148 52.037 -0.018 0.000 0.645 1111 A CB -0.620 18.377 19.000 -0.005 0.000 0.816 1111 A HN 0.821 nan 8.150 nan 0.000 0.447 1112 L N -1.280 119.911 121.223 -0.053 0.000 2.079 1112 L HA -0.163 4.178 4.340 0.001 0.000 0.210 1112 L C 2.230 179.032 176.870 -0.113 0.000 1.081 1112 L CA 2.128 56.927 54.840 -0.069 0.000 0.752 1112 L CB -0.916 41.111 42.059 -0.053 0.000 0.896 1112 L HN 0.561 nan 8.230 nan 0.000 0.433 1113 Y N -0.164 119.933 120.300 -0.339 0.000 2.200 1113 Y HA -0.187 4.364 4.550 0.001 0.000 0.290 1113 Y C 2.401 178.127 175.900 -0.290 0.000 1.137 1113 Y CA 2.043 59.876 58.100 -0.445 0.000 1.163 1113 Y CB -0.860 37.143 38.460 -0.761 0.000 0.988 1113 Y HN 0.189 nan 8.280 nan 0.000 0.518 1114 T N 1.038 115.372 114.554 -0.366 0.000 2.684 1114 T HA -0.242 4.109 4.350 0.001 0.000 0.267 1114 T C 1.997 176.521 174.700 -0.293 0.000 1.036 1114 T CA 2.160 64.036 62.100 -0.374 0.000 1.148 1114 T CB -0.324 68.437 68.868 -0.178 0.000 0.863 1114 T HN 0.338 nan 8.240 nan 0.000 0.436 1115 M N 0.339 119.828 119.600 -0.185 0.000 2.067 1115 M HA -0.037 4.443 4.480 0.001 0.000 0.260 1115 M C 2.480 178.700 176.300 -0.132 0.000 1.069 1115 M CA 1.730 56.956 55.300 -0.122 0.000 1.117 1115 M CB -0.528 32.032 32.600 -0.066 0.000 1.334 1115 M HN 0.209 nan 8.290 nan 0.000 0.407 1116 M N 0.389 119.904 119.600 -0.143 0.000 2.143 1116 M HA -0.254 4.227 4.480 0.001 0.000 0.258 1116 M C 1.986 178.217 176.300 -0.116 0.000 1.071 1116 M CA 1.794 57.032 55.300 -0.104 0.000 1.088 1116 M CB -0.695 31.861 32.600 -0.073 0.000 1.360 1116 M HN 0.266 nan 8.290 nan 0.000 0.404 1117 K N -0.130 120.114 120.400 -0.261 0.000 2.426 1117 K HA 0.042 4.363 4.320 0.001 0.000 0.193 1117 K C -0.072 176.457 176.600 -0.118 0.000 1.028 1117 K CA 0.329 56.461 56.287 -0.258 0.000 1.047 1117 K CB -0.057 32.019 32.500 -0.708 0.000 0.821 1117 K HN 0.133 nan 8.250 nan 0.000 0.513 1118 D N 2.095 122.409 120.400 -0.142 0.000 2.302 1118 D HA -0.060 4.580 4.640 0.001 0.000 0.248 1118 D C 1.253 177.384 176.300 -0.282 0.000 1.094 1118 D CA -0.330 53.573 54.000 -0.161 0.000 0.897 1118 D CB 1.344 42.065 40.800 -0.132 0.000 1.200 1118 D HN 0.273 nan 8.370 nan 0.000 0.429 1119 Q N 2.410 121.828 119.800 -0.636 0.000 2.291 1119 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 1119 Q C 0.453 176.018 176.000 -0.725 0.000 0.976 1119 Q CA 1.460 56.487 55.803 -1.293 0.000 0.875 1119 Q CB -0.121 27.670 28.738 -1.579 0.000 0.927 1119 Q HN 0.746 nan 8.270 nan 0.000 0.450 1120 Y N -0.439 119.758 120.300 -0.172 0.000 2.609 1120 Y HA 0.375 4.926 4.550 0.001 0.000 0.281 1120 Y C 2.621 178.574 175.900 0.088 0.000 1.132 1120 Y CA -0.021 58.068 58.100 -0.018 0.000 1.264 1120 Y CB 0.099 38.487 38.460 -0.120 0.000 1.325 1120 Y HN 0.168 nan 8.280 nan 0.000 0.514 1121 A N 1.524 124.428 122.820 0.140 0.000 2.024 1121 A HA -0.278 4.043 4.320 0.001 0.000 0.220 1121 A C 1.705 179.319 177.584 0.050 0.000 1.164 1121 A CA 2.120 54.205 52.037 0.080 0.000 0.643 1121 A CB -1.198 17.809 19.000 0.012 0.000 0.806 1121 A HN 0.756 nan 8.150 nan 0.000 0.451 1122 N N -1.845 116.858 118.700 0.005 0.000 2.289 1122 N HA -0.205 4.536 4.740 0.001 0.000 0.184 1122 N C 1.353 176.796 175.510 -0.111 0.000 1.016 1122 N CA 1.740 54.749 53.050 -0.069 0.000 0.872 1122 N CB -0.669 37.758 38.487 -0.099 0.000 0.973 1122 N HN 0.533 nan 8.380 nan 0.000 0.433 1123 Y N 0.204 120.512 120.300 0.014 0.000 2.200 1123 Y HA -0.015 4.536 4.550 0.001 0.000 0.290 1123 Y C 2.440 178.349 175.900 0.015 0.000 1.137 1123 Y CA 0.877 58.986 58.100 0.016 0.000 1.163 1123 Y CB -0.304 38.166 38.460 0.017 0.000 0.988 1123 Y HN -0.025 nan 8.280 nan 0.000 0.518 1124 V N -0.975 119.036 119.914 0.161 0.000 2.295 1124 V HA -0.264 3.856 4.120 0.001 0.000 0.246 1124 V C 2.203 178.327 176.094 0.049 0.000 1.049 1124 V CA 1.661 64.015 62.300 0.089 0.000 1.024 1124 V CB -0.831 31.033 31.823 0.067 0.000 0.648 1124 V HN 0.226 nan 8.190 nan 0.000 0.447 1125 V N -0.419 119.513 119.914 0.030 0.000 2.568 1125 V HA -0.329 3.791 4.120 0.001 0.000 0.253 1125 V C 2.392 178.493 176.094 0.012 0.000 1.072 1125 V CA 1.992 64.299 62.300 0.011 0.000 1.084 1125 V CB -0.713 31.106 31.823 -0.006 0.000 0.676 1125 V HN 0.613 nan 8.190 nan 0.000 0.469 1126 Q N -0.541 119.265 119.800 0.009 0.000 2.137 1126 Q HA -0.169 4.171 4.340 0.001 0.000 0.198 1126 Q C 2.340 178.356 176.000 0.027 0.000 0.960 1126 Q CA 1.118 56.927 55.803 0.010 0.000 0.847 1126 Q CB -0.133 28.596 28.738 -0.015 0.000 0.915 1126 Q HN 0.396 nan 8.270 nan 0.000 0.448 1127 K N 1.037 121.462 120.400 0.041 0.000 2.148 1127 K HA -0.057 4.263 4.320 0.001 0.000 0.204 1127 K C 1.700 178.312 176.600 0.019 0.000 1.050 1127 K CA 1.341 57.649 56.287 0.036 0.000 0.942 1127 K CB -0.052 32.476 32.500 0.048 0.000 0.724 1127 K HN 0.139 nan 8.250 nan 0.000 0.446 1128 M N -0.378 119.233 119.600 0.019 0.000 2.200 1128 M HA -0.001 4.479 4.480 0.001 0.000 0.265 1128 M C 1.744 178.052 176.300 0.012 0.000 1.066 1128 M CA 1.286 56.593 55.300 0.012 0.000 1.127 1128 M CB -0.139 32.469 32.600 0.013 0.000 1.379 1128 M HN 0.027 nan 8.290 nan 0.000 0.420 1129 I N -0.073 120.508 120.570 0.018 0.000 2.916 1129 I HA -0.242 3.928 4.170 0.001 0.000 0.267 1129 I C 1.342 177.472 176.117 0.022 0.000 1.263 1129 I CA 0.687 62.001 61.300 0.023 0.000 1.471 1129 I CB -0.540 37.479 38.000 0.031 0.000 1.089 1129 I HN 0.260 nan 8.210 nan 0.000 0.468 1130 D N 0.296 120.707 120.400 0.018 0.000 2.259 1130 D HA -0.050 4.590 4.640 0.001 0.000 0.216 1130 D C 2.289 178.589 176.300 0.000 0.000 0.961 1130 D CA 1.249 55.258 54.000 0.015 0.000 0.878 1130 D CB 0.134 40.944 40.800 0.017 0.000 1.009 1130 D HN 0.315 nan 8.370 nan 0.000 0.490 1131 V N -0.865 119.044 119.914 -0.007 0.000 3.235 1131 V HA 0.364 4.485 4.120 0.001 0.000 0.259 1131 V C 1.032 177.117 176.094 -0.016 0.000 1.133 1131 V CA 0.123 62.411 62.300 -0.020 0.000 1.128 1131 V CB -0.785 31.018 31.823 -0.034 0.000 0.757 1131 V HN 0.024 nan 8.190 nan 0.000 0.469 1132 A N 1.188 124.004 122.820 -0.007 0.000 2.524 1132 A HA 0.269 4.590 4.320 0.001 0.000 0.250 1132 A C 0.411 177.989 177.584 -0.010 0.000 1.078 1132 A CA -0.088 51.945 52.037 -0.006 0.000 0.761 1132 A CB -0.401 18.600 19.000 0.002 0.000 1.012 1132 A HN 0.708 nan 8.150 nan 0.000 0.500 1133 E N 3.216 123.409 120.200 -0.012 0.000 2.404 1133 E HA 0.077 4.427 4.350 0.001 0.000 0.261 1133 E C -1.491 175.098 176.600 -0.018 0.000 1.074 1133 E CA -1.385 55.005 56.400 -0.017 0.000 0.917 1133 E CB 0.226 29.917 29.700 -0.015 0.000 0.965 1133 E HN 0.461 nan 8.360 nan 0.000 0.433 1134 P HA -0.300 nan 4.420 nan 0.000 0.222 1134 P C 1.243 178.531 177.300 -0.020 0.000 1.159 1134 P CA 1.952 65.033 63.100 -0.032 0.000 0.920 1134 P CB -0.013 31.662 31.700 -0.041 0.000 0.793 1135 G N -0.706 108.084 108.800 -0.016 0.000 2.459 1135 G HA2 -0.337 3.623 3.960 0.001 0.000 0.217 1135 G HA3 -0.337 3.623 3.960 0.001 0.000 0.217 1135 G C 1.696 176.592 174.900 -0.005 0.000 1.183 1135 G CA 1.177 46.270 45.100 -0.011 0.000 0.776 1135 G HN 0.348 nan 8.290 nan 0.000 0.552 1136 Q N -0.224 119.573 119.800 -0.004 0.000 2.172 1136 Q HA 0.023 4.364 4.340 0.001 0.000 0.200 1136 Q C 2.544 178.549 176.000 0.009 0.000 0.964 1136 Q CA 0.948 56.752 55.803 0.001 0.000 0.855 1136 Q CB -0.130 28.608 28.738 -0.000 0.000 0.918 1136 Q HN 0.510 nan 8.270 nan 0.000 0.444 1137 R N 0.631 121.135 120.500 0.006 0.000 2.081 1137 R HA -0.194 4.146 4.340 0.001 0.000 0.235 1137 R C 2.185 178.503 176.300 0.029 0.000 1.131 1137 R CA 1.780 57.889 56.100 0.015 0.000 0.960 1137 R CB -0.148 30.155 30.300 0.005 0.000 0.856 1137 R HN 0.121 nan 8.270 nan 0.000 0.436 1138 K N 0.593 121.007 120.400 0.024 0.000 2.034 1138 K HA -0.184 4.137 4.320 0.001 0.000 0.214 1138 K C 2.055 178.699 176.600 0.073 0.000 1.051 1138 K CA 2.203 58.516 56.287 0.043 0.000 0.931 1138 K CB -0.227 32.288 32.500 0.025 0.000 0.715 1138 K HN 0.247 nan 8.250 nan 0.000 0.446 1139 I N 0.531 121.129 120.570 0.047 0.000 2.226 1139 I HA -0.255 3.916 4.170 0.001 0.000 0.245 1139 I C 2.223 178.391 176.117 0.086 0.000 1.100 1139 I CA 0.836 62.166 61.300 0.051 0.000 1.374 1139 I CB -0.222 37.783 38.000 0.009 0.000 1.057 1139 I HN 0.020 nan 8.210 nan 0.000 0.413 1140 V N 0.610 120.560 119.914 0.061 0.000 2.332 1140 V HA -0.300 3.821 4.120 0.001 0.000 0.248 1140 V C 2.582 178.722 176.094 0.076 0.000 1.055 1140 V CA 1.630 63.965 62.300 0.058 0.000 1.038 1140 V CB -0.539 31.307 31.823 0.038 0.000 0.651 1140 V HN 0.378 nan 8.190 nan 0.000 0.450 1141 M N -0.674 118.974 119.600 0.080 0.000 2.117 1141 M HA -0.154 4.327 4.480 0.001 0.000 0.262 1141 M C 2.260 178.615 176.300 0.091 0.000 1.065 1141 M CA 1.767 57.113 55.300 0.077 0.000 1.114 1141 M CB -1.605 31.039 32.600 0.074 0.000 1.361 1141 M HN 0.483 nan 8.290 nan 0.000 0.408 1142 H N 0.357 119.448 119.070 0.035 0.000 2.423 1142 H HA -0.096 4.461 4.556 0.001 0.000 0.297 1142 H C 1.903 177.259 175.328 0.046 0.000 1.075 1142 H CA 1.519 57.590 56.048 0.037 0.000 1.342 1142 H CB 0.184 29.963 29.762 0.029 0.000 1.395 1142 H HN 0.164 nan 8.280 nan 0.000 0.530 1143 K N 0.466 121.004 120.400 0.229 0.000 2.155 1143 K HA 0.018 4.339 4.320 0.001 0.000 0.203 1143 K C 2.347 179.019 176.600 0.120 0.000 1.052 1143 K CA 0.761 57.153 56.287 0.176 0.000 0.948 1143 K CB -0.146 32.421 32.500 0.111 0.000 0.728 1143 K HN 0.305 nan 8.250 nan 0.000 0.448 1144 I N -0.394 120.228 120.570 0.086 0.000 2.277 1144 I HA -0.148 4.022 4.170 0.001 0.000 0.243 1144 I C 2.354 178.524 176.117 0.087 0.000 1.094 1144 I CA 0.559 61.905 61.300 0.077 0.000 1.393 1144 I CB -0.247 37.785 38.000 0.055 0.000 1.078 1144 I HN 0.163 nan 8.210 nan 0.000 0.417 1145 R N 1.231 121.743 120.500 0.020 0.000 2.178 1145 R HA -0.231 4.110 4.340 0.001 0.000 0.257 1145 R C -0.573 175.720 176.300 -0.011 0.000 1.163 1145 R CA 2.168 58.251 56.100 -0.029 0.000 0.981 1145 R CB -1.229 28.985 30.300 -0.145 0.000 0.878 1145 R HN 0.258 nan 8.270 nan 0.000 0.454 1146 P HA -0.085 nan 4.420 nan 0.000 0.218 1146 P C -0.037 177.190 177.300 -0.123 0.000 1.149 1146 P CA 1.361 64.449 63.100 -0.020 0.000 0.817 1146 P CB 0.089 31.824 31.700 0.059 0.000 0.785 1147 H N -2.181 116.880 119.070 -0.015 0.000 2.507 1147 H HA 0.239 4.796 4.556 0.001 0.000 0.294 1147 H C 1.605 176.954 175.328 0.034 0.000 1.064 1147 H CA -0.199 55.846 56.048 -0.004 0.000 1.138 1147 H CB -0.916 28.839 29.762 -0.012 0.000 1.515 1147 H HN 0.085 nan 8.280 nan 0.000 0.547 1148 I N 0.368 120.988 120.570 0.085 0.000 2.145 1148 I HA -0.366 3.805 4.170 0.001 0.000 0.244 1148 I C 2.538 178.689 176.117 0.058 0.000 1.075 1148 I CA 1.442 62.779 61.300 0.061 0.000 1.332 1148 I CB -0.336 37.675 38.000 0.019 0.000 1.033 1148 I HN 0.415 nan 8.210 nan 0.000 0.410 1149 A N 0.380 123.218 122.820 0.029 0.000 1.917 1149 A HA -0.255 4.065 4.320 0.001 0.000 0.219 1149 A C 2.360 179.984 177.584 0.066 0.000 1.182 1149 A CA 2.742 54.791 52.037 0.021 0.000 0.633 1149 A CB -1.184 17.810 19.000 -0.010 0.000 0.819 1149 A HN 0.457 nan 8.150 nan 0.000 0.448 1150 T N 0.162 114.798 114.554 0.137 0.000 2.857 1150 T HA 0.005 4.356 4.350 0.001 0.000 0.266 1150 T C 1.757 176.669 174.700 0.354 0.000 1.048 1150 T CA 1.163 63.435 62.100 0.287 0.000 1.139 1150 T CB -0.296 68.832 68.868 0.432 0.000 0.874 1150 T HN 0.356 nan 8.240 nan 0.000 0.455 1151 L N 0.626 122.003 121.223 0.257 0.000 2.131 1151 L HA -0.058 4.283 4.340 0.001 0.000 0.210 1151 L C 2.769 179.697 176.870 0.097 0.000 1.092 1151 L CA 1.222 56.179 54.840 0.194 0.000 0.759 1151 L CB -0.396 41.734 42.059 0.120 0.000 0.903 1151 L HN 0.207 nan 8.230 nan 0.000 0.435 1152 R N 0.468 120.997 120.500 0.048 0.000 2.189 1152 R HA -0.159 4.181 4.340 0.001 0.000 0.223 1152 R C 2.130 178.392 176.300 -0.064 0.000 1.092 1152 R CA 1.250 57.340 56.100 -0.018 0.000 0.989 1152 R CB -0.148 30.139 30.300 -0.022 0.000 0.876 1152 R HN 0.488 nan 8.270 nan 0.000 0.457 1153 K N -0.706 119.641 120.400 -0.089 0.000 2.284 1153 K HA 0.010 4.330 4.320 0.001 0.000 0.198 1153 K C -0.159 176.232 176.600 -0.349 0.000 1.048 1153 K CA 0.332 56.477 56.287 -0.237 0.000 0.987 1153 K CB 0.193 32.494 32.500 -0.331 0.000 0.800 1153 K HN -0.044 nan 8.250 nan 0.000 0.486 1154 Y N 3.293 123.571 120.300 -0.036 0.000 2.404 1154 Y HA 0.027 4.577 4.550 0.001 0.000 0.344 1154 Y C 1.846 177.666 175.900 -0.134 0.000 0.995 1154 Y CA -0.080 57.985 58.100 -0.060 0.000 1.201 1154 Y CB 1.462 39.910 38.460 -0.020 0.000 1.151 1154 Y HN 0.212 nan 8.280 nan 0.000 0.517 1155 T N 0.151 114.637 114.554 -0.113 0.000 2.592 1155 T HA -0.349 4.001 4.350 0.001 0.000 0.267 1155 T C 1.376 175.878 174.700 -0.329 0.000 1.060 1155 T CA 1.966 63.886 62.100 -0.299 0.000 1.167 1155 T CB -0.720 67.858 68.868 -0.484 0.000 0.863 1155 T HN 0.597 nan 8.240 nan 0.000 0.431 1156 Y N 2.045 122.355 120.300 0.016 0.000 2.571 1156 Y HA 0.314 4.865 4.550 0.001 0.000 0.294 1156 Y C 2.795 178.688 175.900 -0.011 0.000 1.141 1156 Y CA -0.081 58.053 58.100 0.057 0.000 1.308 1156 Y CB -0.963 37.521 38.460 0.040 0.000 1.002 1156 Y HN 0.444 nan 8.280 nan 0.000 0.551 1157 G N -0.102 108.744 108.800 0.077 0.000 2.464 1157 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 1157 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 1157 G C 1.687 176.563 174.900 -0.039 0.000 1.138 1157 G CA 0.241 45.374 45.100 0.055 0.000 0.793 1157 G HN 0.295 nan 8.290 nan 0.000 0.539 1158 K N 0.141 120.432 120.400 -0.183 0.000 2.032 1158 K HA -0.130 4.190 4.320 0.001 0.000 0.209 1158 K C 2.187 178.654 176.600 -0.221 0.000 1.048 1158 K CA 1.318 57.460 56.287 -0.242 0.000 0.927 1158 K CB -0.387 31.901 32.500 -0.354 0.000 0.712 1158 K HN 0.334 nan 8.250 nan 0.000 0.441 1159 H N 0.943 120.001 119.070 -0.020 0.000 2.353 1159 H HA -0.135 4.422 4.556 0.001 0.000 0.298 1159 H C 2.219 177.519 175.328 -0.047 0.000 1.103 1159 H CA 1.139 57.160 56.048 -0.045 0.000 1.293 1159 H CB -0.271 29.436 29.762 -0.092 0.000 1.372 1159 H HN 0.144 nan 8.280 nan 0.000 0.501 1160 I N 0.579 121.180 120.570 0.051 0.000 2.202 1160 I HA -0.199 3.972 4.170 0.001 0.000 0.242 1160 I C 2.627 178.757 176.117 0.022 0.000 1.091 1160 I CA 0.659 61.974 61.300 0.024 0.000 1.368 1160 I CB -0.935 37.074 38.000 0.015 0.000 1.058 1160 I HN 0.168 nan 8.210 nan 0.000 0.410 1161 L N 1.754 122.984 121.223 0.012 0.000 2.083 1161 L HA -0.080 4.260 4.340 0.001 0.000 0.209 1161 L C 2.424 179.297 176.870 0.005 0.000 1.083 1161 L CA 1.989 56.835 54.840 0.010 0.000 0.752 1161 L CB -0.727 41.333 42.059 0.001 0.000 0.899 1161 L HN 0.165 nan 8.230 nan 0.000 0.433 1162 A N -1.345 121.476 122.820 0.002 0.000 2.225 1162 A HA -0.165 4.156 4.320 0.001 0.000 0.215 1162 A C 2.354 179.946 177.584 0.015 0.000 1.164 1162 A CA 1.613 53.654 52.037 0.006 0.000 0.710 1162 A CB -0.472 18.540 19.000 0.020 0.000 0.780 1162 A HN 0.542 nan 8.150 nan 0.000 0.473 1163 K N -1.174 119.240 120.400 0.023 0.000 2.225 1163 K HA 0.130 4.451 4.320 0.001 0.000 0.204 1163 K C 1.858 178.480 176.600 0.037 0.000 1.047 1163 K CA 0.627 56.933 56.287 0.031 0.000 0.970 1163 K CB -0.193 32.329 32.500 0.037 0.000 0.939 1163 K HN 0.329 nan 8.250 nan 0.000 0.472 1164 L N 2.591 123.836 121.223 0.036 0.000 2.013 1164 L HA -0.234 4.107 4.340 0.001 0.000 0.212 1164 L C 1.914 178.803 176.870 0.032 0.000 1.073 1164 L CA 2.108 56.974 54.840 0.042 0.000 0.753 1164 L CB -0.643 41.437 42.059 0.035 0.000 0.890 1164 L HN 0.220 nan 8.230 nan 0.000 0.432 1165 E N 0.068 120.275 120.200 0.012 0.000 2.119 1165 E HA -0.329 4.022 4.350 0.001 0.000 0.221 1165 E C 1.894 178.479 176.600 -0.025 0.000 1.062 1165 E CA 2.642 59.038 56.400 -0.007 0.000 0.894 1165 E CB -0.203 29.487 29.700 -0.016 0.000 0.785 1165 E HN 0.599 nan 8.360 nan 0.000 0.472 1166 K N -0.746 119.625 120.400 -0.048 0.000 2.006 1166 K HA -0.210 4.111 4.320 0.001 0.000 0.231 1166 K C 0.878 177.387 176.600 -0.150 0.000 0.989 1166 K CA 1.750 57.952 56.287 -0.143 0.000 1.076 1166 K CB -0.789 31.614 32.500 -0.161 0.000 0.715 1166 K HN 0.187 nan 8.250 nan 0.000 0.490 1167 Y N 0.382 120.688 120.300 0.010 0.000 2.623 1167 Y HA 0.142 4.692 4.550 0.001 0.000 0.341 1167 Y C 0.318 176.225 175.900 0.012 0.000 1.292 1167 Y CA -0.170 57.936 58.100 0.011 0.000 1.840 1167 Y CB -1.178 37.289 38.460 0.013 0.000 1.865 1167 Y HN 0.236 nan 8.280 nan 0.000 0.440 1168 Y N 0.000 120.375 120.300 0.124 0.000 2.660 1168 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 1168 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 1168 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 1168 Y HN 0.000 nan 8.280 nan 0.000 0.758