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 3hda_1_P DATA FIRST_RESID 61 DATA SEQUENCE NVSWNGTNVF GKSANLTFKF LQSVSSIPSG DTGFVKFNAE QIEQAKLSLQ DATA SEQUENCE SWSDVANLTF TEVTGNKSAN ITFGNYTRDA SGNLDYGTQA YAYYPGNYQG DATA SEQUENCE AGSSWYNYNQ SNIRNPGSEE YGRQTFTHEI GHALGLAHPG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXYNG HYGGAPMIDD IAAIQRLYGA DATA SEQUENCE NMTTRTGDSV YGFNSNTDRD FYTATDSSKA LIFSVWDAGG TDTFDFSGYS DATA SEQUENCE NNQRINLNEG SFSDVGGLKG NVSIAHGVTI ENAIGGSGND ILVGNSADNI DATA SEQUENCE LQGGAGNDVL YGGAGADTLY GGAGRDTFVY GSGQDSTVAA YDWIADFQKG DATA SEQUENCE IDKIDLSAFR NEGQLSFVQD QFTGKGQEVM LQWDAANSIT NLWLHEAGHS DATA SEQUENCE SVDFLVRIVG QAAQSDIIV 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 61 N HA 0.000 nan 4.740 nan 0.000 0.220 61 N C 0.000 175.364 175.510 -0.243 0.000 1.280 61 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 61 N CB 0.000 38.541 38.487 0.090 0.000 1.341 62 V N 1.161 120.864 119.914 -0.351 0.000 2.823 62 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 62 V C -0.598 175.264 176.094 -0.386 0.000 1.072 62 V CA -0.183 61.864 62.300 -0.421 0.000 0.937 62 V CB 2.004 33.465 31.823 -0.602 0.000 1.013 62 V HN 0.912 nan 8.190 nan 0.000 0.430 63 S N 3.193 118.683 115.700 -0.349 0.000 2.688 63 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 63 S C -0.348 174.144 174.600 -0.180 0.000 1.175 63 S CA -0.568 57.477 58.200 -0.259 0.000 0.818 63 S CB 0.938 63.901 63.200 -0.395 0.000 1.157 63 S HN 0.696 nan 8.310 nan 0.000 0.482 64 W N 1.095 122.478 121.300 0.138 0.000 2.611 64 W HA 0.174 4.834 4.660 -0.001 0.000 0.251 64 W C 1.538 178.081 176.519 0.040 0.000 1.265 64 W CA 0.217 57.615 57.345 0.087 0.000 1.295 64 W CB -0.111 29.409 29.460 0.100 0.000 1.129 64 W HN 0.605 nan 8.180 nan 0.000 0.630 65 N N -0.351 118.461 118.700 0.187 0.000 2.336 65 N HA 0.209 4.949 4.740 -0.000 0.000 0.189 65 N C 0.809 176.299 175.510 -0.035 0.000 1.113 65 N CA 1.234 54.327 53.050 0.072 0.000 0.858 65 N CB 0.556 39.064 38.487 0.036 0.000 0.970 65 N HN 0.145 nan 8.380 nan 0.000 0.471 66 G N 0.099 108.849 108.800 -0.083 0.000 2.362 66 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.517 66 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.517 66 G C -0.778 173.994 174.900 -0.213 0.000 1.256 66 G CA -0.450 44.572 45.100 -0.129 0.000 1.027 66 G HN 0.165 nan 8.290 nan 0.000 0.491 67 T N -1.943 112.487 114.554 -0.206 0.000 2.837 67 T HA 0.586 4.935 4.350 -0.000 0.000 0.285 67 T C 0.548 175.065 174.700 -0.305 0.000 0.984 67 T CA 0.449 62.403 62.100 -0.244 0.000 1.049 67 T CB 1.138 69.899 68.868 -0.177 0.000 0.947 67 T HN 1.561 nan 8.240 nan 0.000 0.472 68 N N -0.361 118.082 118.700 -0.428 0.000 2.735 68 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 68 N C -0.825 174.131 175.510 -0.923 0.000 1.083 68 N CA 0.108 52.772 53.050 -0.642 0.000 0.703 68 N CB -1.113 37.251 38.487 -0.206 0.000 1.005 68 N HN 0.526 nan 8.380 nan 0.000 0.550 69 V N 1.400 120.748 119.914 -0.943 0.000 2.384 69 V HA 0.549 4.668 4.120 -0.000 0.000 0.287 69 V C -0.062 175.551 176.094 -0.801 0.000 1.020 69 V CA -0.342 61.552 62.300 -0.676 0.000 0.850 69 V CB 0.603 32.223 31.823 -0.339 0.000 0.987 69 V HN 0.115 nan 8.190 nan 0.000 0.436 70 F N 1.449 121.347 119.950 -0.087 0.000 2.522 70 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 70 F C 1.174 176.938 175.800 -0.060 0.000 1.077 70 F CA -0.248 57.694 58.000 -0.095 0.000 0.944 70 F CB 2.007 40.965 39.000 -0.070 0.000 1.175 70 F HN 0.673 nan 8.300 nan 0.000 0.468 71 G N 1.718 110.597 108.800 0.132 0.000 2.179 71 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 71 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 71 G C -0.182 174.763 174.900 0.076 0.000 1.010 71 G CA 0.085 45.242 45.100 0.096 0.000 0.736 71 G HN 0.636 nan 8.290 nan 0.000 0.513 72 K N 0.909 121.341 120.400 0.052 0.000 2.265 72 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 72 K C 1.121 177.817 176.600 0.159 0.000 0.994 72 K CA 0.027 56.357 56.287 0.072 0.000 0.860 72 K CB 0.782 33.300 32.500 0.030 0.000 1.099 72 K HN 0.403 nan 8.250 nan 0.000 0.448 73 S N 2.612 118.393 115.700 0.135 0.000 2.596 73 S HA 0.482 4.952 4.470 -0.000 0.000 0.260 73 S C -0.195 174.481 174.600 0.126 0.000 1.336 73 S CA -0.549 57.733 58.200 0.137 0.000 0.993 73 S CB 1.185 64.420 63.200 0.060 0.000 0.923 73 S HN 0.665 nan 8.310 nan 0.000 0.567 74 A N 1.501 124.326 122.820 0.008 0.000 2.455 74 A HA 0.637 4.956 4.320 -0.000 0.000 0.300 74 A C -1.003 176.456 177.584 -0.209 0.000 1.040 74 A CA -1.101 50.892 52.037 -0.073 0.000 0.697 74 A CB 0.903 19.858 19.000 -0.075 0.000 1.265 74 A HN 0.904 nan 8.150 nan 0.000 0.407 75 N N 1.155 119.751 118.700 -0.173 0.000 2.444 75 N HA 0.615 5.355 4.740 -0.000 0.000 0.262 75 N C -1.065 174.298 175.510 -0.245 0.000 0.974 75 N CA -0.277 52.649 53.050 -0.206 0.000 0.933 75 N CB 1.461 39.874 38.487 -0.123 0.000 1.137 75 N HN 0.555 nan 8.380 nan 0.000 0.498 76 L N 1.027 122.064 121.223 -0.310 0.000 2.341 76 L HA 0.624 4.963 4.340 -0.000 0.000 0.267 76 L C 0.348 177.164 176.870 -0.090 0.000 1.009 76 L CA -0.978 53.681 54.840 -0.300 0.000 0.819 76 L CB 2.028 43.847 42.059 -0.399 0.000 1.323 76 L HN 0.491 nan 8.230 nan 0.000 0.425 77 T N -1.269 113.211 114.554 -0.123 0.000 2.925 77 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 77 T C -0.656 174.067 174.700 0.037 0.000 1.021 77 T CA -0.585 61.488 62.100 -0.046 0.000 1.042 77 T CB 1.663 70.440 68.868 -0.152 0.000 1.037 77 T HN 0.417 nan 8.240 nan 0.000 0.481 78 F N -1.188 118.689 119.950 -0.123 0.000 2.613 78 F HA 0.889 5.415 4.527 -0.000 0.000 0.314 78 F C -0.895 174.751 175.800 -0.258 0.000 1.075 78 F CA -1.282 56.601 58.000 -0.195 0.000 0.945 78 F CB 2.106 41.013 39.000 -0.156 0.000 1.310 78 F HN 0.856 nan 8.300 nan 0.000 0.467 79 K N 2.125 122.365 120.400 -0.266 0.000 2.543 79 K HA 0.484 4.803 4.320 -0.000 0.000 0.255 79 K C -2.309 174.080 176.600 -0.352 0.000 0.934 79 K CA -0.661 55.411 56.287 -0.359 0.000 0.810 79 K CB 1.755 34.124 32.500 -0.219 0.000 1.315 79 K HN 0.728 nan 8.250 nan 0.000 0.433 80 F N 5.025 124.972 119.950 -0.004 0.000 2.368 80 F HA 0.299 4.825 4.527 -0.000 0.000 0.362 80 F C 0.409 176.211 175.800 0.002 0.000 1.137 80 F CA -0.827 57.141 58.000 -0.052 0.000 1.161 80 F CB 0.562 39.527 39.000 -0.059 0.000 1.265 80 F HN 0.191 nan 8.300 nan 0.000 0.530 81 L N 4.169 125.478 121.223 0.144 0.000 2.559 81 L HA -0.056 4.283 4.340 -0.000 0.000 0.282 81 L C 1.216 178.294 176.870 0.346 0.000 1.232 81 L CA 0.062 55.007 54.840 0.175 0.000 0.885 81 L CB 0.493 42.639 42.059 0.145 0.000 1.131 81 L HN 0.625 nan 8.230 nan 0.000 0.498 82 Q N 1.393 121.328 119.800 0.225 0.000 2.391 82 Q HA 0.122 4.461 4.340 -0.000 0.000 0.211 82 Q C 0.312 176.483 176.000 0.285 0.000 0.908 82 Q CA 0.375 56.335 55.803 0.261 0.000 0.920 82 Q CB 0.893 29.717 28.738 0.143 0.000 1.056 82 Q HN 0.849 nan 8.270 nan 0.000 0.523 83 S N -1.066 114.643 115.700 0.015 0.000 2.611 83 S HA 0.680 5.150 4.470 -0.000 0.000 0.268 83 S C -0.745 173.546 174.600 -0.515 0.000 1.156 83 S CA -0.541 57.511 58.200 -0.248 0.000 0.817 83 S CB 1.670 64.841 63.200 -0.050 0.000 1.122 83 S HN 0.076 nan 8.310 nan 0.000 0.466 84 V N -1.099 118.480 119.914 -0.559 0.000 3.114 84 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 84 V C 0.740 176.728 176.094 -0.176 0.000 1.168 84 V CA -0.103 61.990 62.300 -0.345 0.000 1.015 84 V CB 1.299 32.893 31.823 -0.382 0.000 1.050 84 V HN 1.464 nan 8.190 nan 0.000 0.433 85 S N 0.995 116.634 115.700 -0.103 0.000 2.439 85 S HA 0.330 4.800 4.470 -0.000 0.000 0.224 85 S C 0.778 175.342 174.600 -0.059 0.000 1.029 85 S CA 0.568 58.731 58.200 -0.063 0.000 0.946 85 S CB -0.371 62.803 63.200 -0.045 0.000 0.797 85 S HN 2.256 nan 8.310 nan 0.000 0.504 86 S N -0.179 115.476 115.700 -0.075 0.000 2.578 86 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 86 S C -1.354 173.155 174.600 -0.151 0.000 1.145 86 S CA -1.197 56.950 58.200 -0.089 0.000 0.835 86 S CB 0.362 63.517 63.200 -0.075 0.000 1.104 86 S HN 0.277 nan 8.310 nan 0.000 0.458 87 I N 2.306 122.731 120.570 -0.242 0.000 2.359 87 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 87 I C -1.355 174.532 176.117 -0.383 0.000 0.987 87 I CA -2.653 58.329 61.300 -0.530 0.000 1.225 87 I CB 2.046 39.633 38.000 -0.688 0.000 1.366 87 I HN 0.568 nan 8.210 nan 0.000 0.466 88 P HA -0.152 nan 4.420 nan 0.000 0.221 88 P C 1.228 178.430 177.300 -0.164 0.000 1.145 88 P CA 1.115 64.067 63.100 -0.247 0.000 0.795 88 P CB 0.120 31.594 31.700 -0.378 0.000 0.775 89 S N -1.651 113.954 115.700 -0.158 0.000 2.496 89 S HA 0.211 4.680 4.470 -0.000 0.000 0.224 89 S C 1.808 176.299 174.600 -0.182 0.000 0.996 89 S CA 0.833 58.945 58.200 -0.147 0.000 0.927 89 S CB -1.020 61.985 63.200 -0.324 0.000 0.774 89 S HN 0.305 nan 8.310 nan 0.000 0.524 90 G N 0.859 109.553 108.800 -0.177 0.000 2.213 90 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 90 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 90 G C -0.261 174.564 174.900 -0.125 0.000 0.991 90 G CA 0.046 45.066 45.100 -0.133 0.000 0.629 90 G HN 0.528 nan 8.290 nan 0.000 0.517 91 D N 1.391 121.686 120.400 -0.175 0.000 2.362 91 D HA 0.509 5.149 4.640 -0.000 0.000 0.238 91 D C 1.246 177.527 176.300 -0.031 0.000 1.212 91 D CA 1.459 55.384 54.000 -0.124 0.000 0.902 91 D CB 1.083 41.715 40.800 -0.281 0.000 1.180 91 D HN 0.654 nan 8.370 nan 0.000 0.445 92 T N -3.959 110.643 114.554 0.080 0.000 2.669 92 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 92 T C 0.613 175.442 174.700 0.215 0.000 1.019 92 T CA -0.369 61.804 62.100 0.122 0.000 1.039 92 T CB 1.297 70.215 68.868 0.084 0.000 1.374 92 T HN 0.556 nan 8.240 nan 0.000 0.523 93 G N 0.666 109.586 108.800 0.199 0.000 2.298 93 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.287 93 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.287 93 G C -0.222 174.825 174.900 0.246 0.000 1.075 93 G CA -0.081 45.140 45.100 0.202 0.000 0.960 93 G HN 1.109 nan 8.290 nan 0.000 0.502 94 F N 0.244 120.287 119.950 0.155 0.000 2.629 94 F HA 0.421 4.948 4.527 -0.000 0.000 0.377 94 F C 0.373 176.243 175.800 0.116 0.000 1.101 94 F CA 0.362 58.476 58.000 0.189 0.000 1.301 94 F CB 0.790 39.902 39.000 0.187 0.000 1.062 94 F HN 0.174 nan 8.300 nan 0.000 0.583 95 V N 6.682 126.030 119.914 -0.944 0.000 2.623 95 V HA 0.225 4.344 4.120 -0.000 0.000 0.304 95 V C -0.521 174.886 176.094 -1.144 0.000 1.054 95 V CA -1.299 60.448 62.300 -0.921 0.000 0.882 95 V CB 1.791 33.149 31.823 -0.775 0.000 1.002 95 V HN 0.793 nan 8.190 nan 0.000 0.424 96 K N 3.951 123.889 120.400 -0.771 0.000 2.276 96 K HA 0.340 4.660 4.320 -0.000 0.000 0.259 96 K C -0.287 176.300 176.600 -0.021 0.000 1.001 96 K CA -0.278 55.878 56.287 -0.218 0.000 0.927 96 K CB 0.754 33.304 32.500 0.083 0.000 0.969 96 K HN 0.426 nan 8.250 nan 0.000 0.490 97 F N 2.194 122.096 119.950 -0.079 0.000 2.572 97 F HA -0.098 4.429 4.527 -0.000 0.000 0.370 97 F C 1.178 176.910 175.800 -0.113 0.000 1.103 97 F CA -0.504 57.446 58.000 -0.083 0.000 1.286 97 F CB 0.466 39.395 39.000 -0.117 0.000 1.105 97 F HN 0.783 nan 8.300 nan 0.000 0.583 98 N N 2.601 121.284 118.700 -0.029 0.000 2.413 98 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 98 N C 0.468 175.921 175.510 -0.094 0.000 1.238 98 N CA -0.114 52.916 53.050 -0.033 0.000 0.972 98 N CB 0.555 39.057 38.487 0.024 0.000 1.210 98 N HN 0.548 nan 8.380 nan 0.000 0.547 99 A N -0.424 122.348 122.820 -0.080 0.000 1.940 99 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 99 A C 1.975 179.493 177.584 -0.110 0.000 1.176 99 A CA 1.835 53.812 52.037 -0.100 0.000 0.631 99 A CB -1.113 17.848 19.000 -0.065 0.000 0.814 99 A HN 0.909 nan 8.150 nan 0.000 0.446 100 E N -0.509 119.633 120.200 -0.097 0.000 2.106 100 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 100 E C 2.151 178.688 176.600 -0.105 0.000 0.984 100 E CA 1.108 57.450 56.400 -0.096 0.000 0.806 100 E CB -0.148 29.494 29.700 -0.097 0.000 0.750 100 E HN 0.763 nan 8.360 nan 0.000 0.458 101 Q N 0.169 119.873 119.800 -0.159 0.000 2.124 101 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 101 Q C 2.304 178.256 176.000 -0.081 0.000 0.977 101 Q CA 1.290 56.982 55.803 -0.185 0.000 0.850 101 Q CB -0.023 28.261 28.738 -0.757 0.000 0.901 101 Q HN 0.409 nan 8.270 nan 0.000 0.429 102 I N 0.542 120.992 120.570 -0.200 0.000 2.179 102 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 102 I C 2.456 178.468 176.117 -0.176 0.000 1.088 102 I CA 1.221 62.257 61.300 -0.441 0.000 1.357 102 I CB -0.157 37.445 38.000 -0.663 0.000 1.051 102 I HN 0.205 nan 8.210 nan 0.000 0.409 103 E N 0.778 120.917 120.200 -0.101 0.000 2.051 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 103 E C 2.177 178.783 176.600 0.010 0.000 0.991 103 E CA 1.552 57.932 56.400 -0.033 0.000 0.799 103 E CB -0.089 29.591 29.700 -0.034 0.000 0.748 103 E HN 0.326 nan 8.360 nan 0.000 0.449 104 Q N -0.266 119.557 119.800 0.038 0.000 2.119 104 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 104 Q C 2.155 178.277 176.000 0.204 0.000 0.972 104 Q CA 1.356 57.215 55.803 0.093 0.000 0.847 104 Q CB -0.424 28.330 28.738 0.027 0.000 0.903 104 Q HN 0.415 nan 8.270 nan 0.000 0.433 105 A N 1.375 124.305 122.820 0.183 0.000 1.933 105 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 105 A C 2.080 179.579 177.584 -0.143 0.000 1.175 105 A CA 1.476 53.465 52.037 -0.081 0.000 0.628 105 A CB -0.263 18.399 19.000 -0.563 0.000 0.814 105 A HN 0.243 nan 8.150 nan 0.000 0.444 106 K N -0.348 120.011 120.400 -0.068 0.000 2.097 106 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 106 K C 1.799 178.379 176.600 -0.034 0.000 1.050 106 K CA 1.151 57.386 56.287 -0.086 0.000 0.938 106 K CB -0.335 32.190 32.500 0.041 0.000 0.718 106 K HN 0.458 nan 8.250 nan 0.000 0.442 107 L N 0.592 121.829 121.223 0.023 0.000 2.083 107 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 107 L C 2.367 179.272 176.870 0.059 0.000 1.083 107 L CA 1.036 55.913 54.840 0.062 0.000 0.752 107 L CB -0.407 41.696 42.059 0.074 0.000 0.899 107 L HN 0.116 nan 8.230 nan 0.000 0.433 108 S N 0.076 115.804 115.700 0.048 0.000 2.368 108 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 108 S C 1.994 176.642 174.600 0.080 0.000 1.029 108 S CA 1.083 59.314 58.200 0.052 0.000 0.988 108 S CB -0.252 63.054 63.200 0.178 0.000 0.838 108 S HN 0.260 nan 8.310 nan 0.000 0.462 109 L N 1.402 122.605 121.223 -0.033 0.000 2.012 109 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 109 L C 2.827 179.744 176.870 0.079 0.000 1.073 109 L CA 1.637 56.347 54.840 -0.217 0.000 0.748 109 L CB -0.570 41.034 42.059 -0.758 0.000 0.891 109 L HN 0.395 nan 8.230 nan 0.000 0.431 110 Q N 0.039 119.888 119.800 0.081 0.000 2.135 110 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 110 Q C 2.254 178.374 176.000 0.200 0.000 0.981 110 Q CA 2.154 58.063 55.803 0.177 0.000 0.856 110 Q CB -0.032 28.792 28.738 0.142 0.000 0.902 110 Q HN 0.601 nan 8.270 nan 0.000 0.425 111 S N -1.443 114.319 115.700 0.103 0.000 2.453 111 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 111 S C 1.301 175.847 174.600 -0.090 0.000 1.005 111 S CA 0.562 58.749 58.200 -0.022 0.000 0.949 111 S CB -0.555 62.413 63.200 -0.385 0.000 0.774 111 S HN 0.583 nan 8.310 nan 0.000 0.510 112 W N 2.395 123.771 121.300 0.127 0.000 2.480 112 W HA 0.065 4.725 4.660 -0.000 0.000 0.299 112 W C 3.103 179.734 176.519 0.186 0.000 1.187 112 W CA 0.714 58.157 57.345 0.164 0.000 1.347 112 W CB -0.408 29.181 29.460 0.216 0.000 1.121 112 W HN 0.445 nan 8.180 nan 0.000 0.533 113 S N -0.413 115.588 115.700 0.503 0.000 2.447 113 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 113 S C 1.279 176.013 174.600 0.224 0.000 1.006 113 S CA 1.486 59.865 58.200 0.300 0.000 0.957 113 S CB -0.491 62.887 63.200 0.297 0.000 0.773 113 S HN 0.096 nan 8.310 nan 0.000 0.507 114 D N 1.661 122.212 120.400 0.252 0.000 2.144 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 114 D C 2.102 178.554 176.300 0.253 0.000 0.984 114 D CA 1.670 55.838 54.000 0.279 0.000 0.834 114 D CB -0.200 40.800 40.800 0.333 0.000 0.955 114 D HN 0.567 nan 8.370 nan 0.000 0.465 115 V N -3.057 116.911 119.914 0.091 0.000 3.431 115 V HA 0.551 4.670 4.120 -0.000 0.000 0.253 115 V C 0.686 176.584 176.094 -0.325 0.000 1.184 115 V CA 0.493 62.601 62.300 -0.319 0.000 1.104 115 V CB 0.065 31.729 31.823 -0.265 0.000 0.799 115 V HN 0.087 nan 8.190 nan 0.000 0.462 116 A N 0.344 123.153 122.820 -0.019 0.000 2.430 116 A HA 0.698 5.017 4.320 -0.000 0.000 0.300 116 A C -0.512 177.103 177.584 0.051 0.000 1.124 116 A CA -0.791 51.265 52.037 0.031 0.000 0.766 116 A CB 0.893 19.986 19.000 0.155 0.000 1.328 116 A HN 0.183 nan 8.150 nan 0.000 0.424 117 N N 1.024 119.764 118.700 0.065 0.000 2.819 117 N HA 0.356 5.096 4.740 -0.000 0.000 0.284 117 N C -1.231 174.236 175.510 -0.071 0.000 1.196 117 N CA 0.560 53.628 53.050 0.031 0.000 1.114 117 N CB -0.588 37.939 38.487 0.067 0.000 1.437 117 N HN 0.476 nan 8.380 nan 0.000 0.518 118 L N 0.355 121.475 121.223 -0.171 0.000 2.401 118 L HA 0.516 4.855 4.340 -0.000 0.000 0.266 118 L C 0.281 176.885 176.870 -0.444 0.000 0.991 118 L CA -0.805 53.773 54.840 -0.436 0.000 0.818 118 L CB 2.277 43.969 42.059 -0.611 0.000 1.321 118 L HN 0.163 nan 8.230 nan 0.000 0.413 119 T N -1.358 112.881 114.554 -0.525 0.000 2.863 119 T HA 0.713 5.063 4.350 -0.000 0.000 0.285 119 T C -0.844 173.546 174.700 -0.517 0.000 1.009 119 T CA -0.550 61.328 62.100 -0.370 0.000 0.989 119 T CB 1.322 70.098 68.868 -0.153 0.000 1.004 119 T HN 0.196 nan 8.240 nan 0.000 0.455 120 F N 1.000 120.980 119.950 0.050 0.000 2.493 120 F HA 0.548 5.075 4.527 -0.000 0.000 0.329 120 F C 0.386 176.347 175.800 0.268 0.000 1.126 120 F CA -0.784 57.301 58.000 0.141 0.000 0.937 120 F CB 2.641 41.676 39.000 0.059 0.000 1.146 120 F HN 0.585 nan 8.300 nan 0.000 0.442 121 T N 2.378 117.163 114.554 0.384 0.000 2.809 121 T HA 0.169 4.518 4.350 -0.000 0.000 0.284 121 T C -0.573 174.001 174.700 -0.210 0.000 0.992 121 T CA -0.741 61.442 62.100 0.138 0.000 0.957 121 T CB 1.397 70.275 68.868 0.016 0.000 0.942 121 T HN 0.563 nan 8.240 nan 0.000 0.439 122 E N 2.733 122.609 120.200 -0.540 0.000 2.360 122 E HA 0.388 4.737 4.350 -0.000 0.000 0.269 122 E C -0.159 176.133 176.600 -0.514 0.000 1.022 122 E CA -0.565 55.150 56.400 -1.142 0.000 0.887 122 E CB 0.610 29.766 29.700 -0.907 0.000 0.990 122 E HN 0.507 nan 8.360 nan 0.000 0.426 123 V N 0.977 120.609 119.914 -0.470 0.000 3.046 123 V HA 0.771 4.890 4.120 -0.000 0.000 0.316 123 V C -0.057 175.921 176.094 -0.193 0.000 1.104 123 V CA -0.268 61.882 62.300 -0.251 0.000 1.006 123 V CB 1.520 33.226 31.823 -0.194 0.000 1.058 123 V HN 0.878 nan 8.190 nan 0.000 0.440 124 T N -1.632 112.854 114.554 -0.114 0.000 2.626 124 T HA 0.905 5.255 4.350 -0.000 0.000 0.279 124 T C 0.774 175.445 174.700 -0.048 0.000 0.983 124 T CA 0.164 62.226 62.100 -0.064 0.000 1.059 124 T CB 0.901 69.749 68.868 -0.033 0.000 1.396 124 T HN 2.617 nan 8.240 nan 0.000 0.519 125 G N 1.536 110.321 108.800 -0.024 0.000 2.574 125 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.286 125 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.286 125 G C 0.186 175.070 174.900 -0.027 0.000 1.212 125 G CA 0.582 45.669 45.100 -0.020 0.000 0.979 125 G HN 1.029 nan 8.290 nan 0.000 0.557 126 N N 1.301 119.984 118.700 -0.029 0.000 2.270 126 N HA 0.218 4.958 4.740 -0.000 0.000 0.198 126 N C 0.240 175.725 175.510 -0.041 0.000 1.117 126 N CA 0.317 53.348 53.050 -0.032 0.000 0.845 126 N CB 0.432 38.904 38.487 -0.025 0.000 0.980 126 N HN 0.590 nan 8.380 nan 0.000 0.486 127 K N 1.146 121.516 120.400 -0.051 0.000 2.448 127 K HA 0.098 4.418 4.320 -0.000 0.000 0.278 127 K C 0.493 177.050 176.600 -0.073 0.000 1.009 127 K CA -0.078 56.172 56.287 -0.062 0.000 0.995 127 K CB 0.487 32.943 32.500 -0.074 0.000 0.917 127 K HN 0.151 nan 8.250 nan 0.000 0.481 128 S N 0.969 116.626 115.700 -0.071 0.000 2.603 128 S HA 0.556 5.026 4.470 -0.000 0.000 0.268 128 S C -0.180 174.355 174.600 -0.108 0.000 1.317 128 S CA -0.898 57.255 58.200 -0.077 0.000 1.012 128 S CB 1.382 64.545 63.200 -0.062 0.000 0.926 128 S HN 0.679 nan 8.310 nan 0.000 0.539 129 A N 1.358 124.105 122.820 -0.122 0.000 2.515 129 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 129 A C 0.369 177.837 177.584 -0.193 0.000 1.059 129 A CA -1.063 50.876 52.037 -0.164 0.000 0.698 129 A CB 0.763 19.660 19.000 -0.173 0.000 1.289 129 A HN 0.891 nan 8.150 nan 0.000 0.404 130 N N 0.218 118.725 118.700 -0.320 0.000 2.043 130 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 130 N C 0.051 175.407 175.510 -0.255 0.000 1.037 130 N CA 1.457 54.153 53.050 -0.590 0.000 0.851 130 N CB -0.115 37.679 38.487 -1.156 0.000 1.027 130 N HN 0.667 nan 8.380 nan 0.000 0.422 131 I N 0.597 121.043 120.570 -0.207 0.000 2.378 131 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 131 I C -0.320 175.609 176.117 -0.314 0.000 0.992 131 I CA -0.654 60.530 61.300 -0.193 0.000 1.154 131 I CB 1.767 39.652 38.000 -0.191 0.000 1.315 131 I HN 0.104 nan 8.210 nan 0.000 0.448 132 T N 2.208 116.483 114.554 -0.465 0.000 2.924 132 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 132 T C -0.836 173.332 174.700 -0.886 0.000 1.045 132 T CA -0.651 61.138 62.100 -0.519 0.000 1.015 132 T CB 1.746 70.405 68.868 -0.349 0.000 1.103 132 T HN 0.182 nan 8.240 nan 0.000 0.496 133 F N 0.027 119.636 119.950 -0.568 0.000 2.540 133 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 133 F C 0.715 176.138 175.800 -0.629 0.000 1.104 133 F CA -0.362 57.207 58.000 -0.719 0.000 0.913 133 F CB 2.731 41.024 39.000 -1.179 0.000 1.170 133 F HN 1.168 nan 8.300 nan 0.000 0.450 134 G N 2.033 110.722 108.800 -0.185 0.000 2.673 134 G HA2 0.367 4.326 3.960 -0.000 0.000 0.292 134 G HA3 0.367 4.326 3.960 -0.000 0.000 0.292 134 G C -2.016 173.278 174.900 0.657 0.000 1.450 134 G CA -1.004 44.274 45.100 0.296 0.000 0.837 134 G HN 0.427 nan 8.290 nan 0.000 0.505 135 N N -0.579 118.404 118.700 0.473 0.000 2.472 135 N HA 0.638 5.378 4.740 -0.000 0.000 0.289 135 N C -1.082 174.662 175.510 0.390 0.000 1.156 135 N CA -0.245 53.044 53.050 0.397 0.000 0.940 135 N CB 2.057 40.621 38.487 0.127 0.000 1.200 135 N HN 0.673 nan 8.380 nan 0.000 0.511 136 Y N -2.643 117.863 120.300 0.343 0.000 2.602 136 Y HA 0.645 5.194 4.550 -0.000 0.000 0.342 136 Y C 0.675 176.714 175.900 0.233 0.000 1.029 136 Y CA -0.902 57.361 58.100 0.271 0.000 1.080 136 Y CB 1.144 39.767 38.460 0.272 0.000 1.284 136 Y HN 0.521 nan 8.280 nan 0.000 0.485 137 T N -2.577 112.163 114.554 0.309 0.000 3.080 137 T HA 0.489 4.838 4.350 -0.000 0.000 0.280 137 T C 0.044 174.903 174.700 0.264 0.000 0.926 137 T CA -0.402 61.823 62.100 0.209 0.000 0.883 137 T CB 0.092 69.060 68.868 0.166 0.000 1.194 137 T HN 0.682 nan 8.240 nan 0.000 0.541 138 R N 1.625 122.318 120.500 0.321 0.000 2.774 138 R HA 0.590 4.929 4.340 -0.000 0.000 0.272 138 R C -1.469 174.944 176.300 0.187 0.000 1.000 138 R CA -0.868 55.362 56.100 0.216 0.000 0.906 138 R CB 1.293 31.685 30.300 0.154 0.000 1.227 138 R HN 0.276 nan 8.270 nan 0.000 0.468 139 D N 0.530 120.995 120.400 0.109 0.000 2.478 139 D HA 0.225 4.865 4.640 -0.000 0.000 0.269 139 D C 0.884 177.195 176.300 0.019 0.000 1.232 139 D CA -0.517 53.509 54.000 0.043 0.000 1.059 139 D CB 0.367 41.178 40.800 0.018 0.000 1.104 139 D HN 0.467 nan 8.370 nan 0.000 0.566 140 A N -0.353 122.456 122.820 -0.018 0.000 2.019 140 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 140 A C 2.006 179.587 177.584 -0.004 0.000 1.164 140 A CA 1.474 53.498 52.037 -0.022 0.000 0.644 140 A CB -0.883 18.091 19.000 -0.044 0.000 0.805 140 A HN 0.453 nan 8.150 nan 0.000 0.449 141 S N -1.621 114.080 115.700 0.002 0.000 2.561 141 S HA 0.305 4.775 4.470 -0.000 0.000 0.225 141 S C 1.492 176.106 174.600 0.023 0.000 0.977 141 S CA 0.884 59.090 58.200 0.009 0.000 0.926 141 S CB -0.081 63.123 63.200 0.007 0.000 0.769 141 S HN 1.623 nan 8.310 nan 0.000 0.533 142 G N 1.917 110.738 108.800 0.035 0.000 2.141 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 142 G C -0.250 174.685 174.900 0.059 0.000 0.982 142 G CA -0.359 44.771 45.100 0.050 0.000 0.662 142 G HN 0.449 nan 8.290 nan 0.000 0.527 143 N N -0.007 118.727 118.700 0.056 0.000 2.509 143 N HA 0.481 5.221 4.740 -0.000 0.000 0.287 143 N C 0.312 175.874 175.510 0.086 0.000 1.121 143 N CA -0.627 52.461 53.050 0.063 0.000 0.977 143 N CB 1.626 40.140 38.487 0.046 0.000 1.167 143 N HN 0.268 nan 8.380 nan 0.000 0.476 144 L N 1.453 122.739 121.223 0.105 0.000 2.540 144 L HA -0.026 4.314 4.340 -0.000 0.000 0.276 144 L C 0.159 177.105 176.870 0.127 0.000 1.212 144 L CA 0.604 55.529 54.840 0.141 0.000 0.893 144 L CB 0.083 42.245 42.059 0.173 0.000 1.138 144 L HN 0.450 nan 8.230 nan 0.000 0.491 145 D N 3.536 124.024 120.400 0.147 0.000 2.460 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 145 D C -0.262 176.117 176.300 0.132 0.000 1.079 145 D CA -0.308 53.750 54.000 0.097 0.000 0.864 145 D CB 0.500 41.420 40.800 0.200 0.000 1.048 145 D HN 0.474 nan 8.370 nan 0.000 0.523 146 Y N 1.797 122.153 120.300 0.093 0.000 2.531 146 Y HA 0.513 5.063 4.550 -0.000 0.000 0.249 146 Y C 1.370 177.313 175.900 0.071 0.000 1.168 146 Y CA -0.399 57.741 58.100 0.067 0.000 1.226 146 Y CB 0.403 38.889 38.460 0.043 0.000 1.177 146 Y HN 0.237 nan 8.280 nan 0.000 0.527 147 G N 0.771 109.484 108.800 -0.145 0.000 2.490 147 G HA2 0.028 3.988 3.960 -0.000 0.000 0.211 147 G HA3 0.028 3.988 3.960 -0.000 0.000 0.211 147 G C 0.792 175.734 174.900 0.069 0.000 1.159 147 G CA 0.644 45.706 45.100 -0.063 0.000 0.819 147 G HN 0.451 nan 8.290 nan 0.000 0.539 148 T N -2.092 112.536 114.554 0.123 0.000 2.754 148 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 148 T C 0.867 175.714 174.700 0.244 0.000 0.997 148 T CA 0.377 62.601 62.100 0.205 0.000 0.982 148 T CB 1.977 71.022 68.868 0.294 0.000 1.027 148 T HN 0.177 nan 8.240 nan 0.000 0.529 149 Q N 0.366 120.335 119.800 0.282 0.000 2.652 149 Q HA 0.631 4.971 4.340 -0.000 0.000 0.211 149 Q C -0.014 176.160 176.000 0.291 0.000 0.858 149 Q CA 0.734 56.692 55.803 0.258 0.000 0.895 149 Q CB 0.428 29.321 28.738 0.258 0.000 1.194 149 Q HN 1.188 nan 8.270 nan 0.000 0.645 150 A N -1.102 121.899 122.820 0.302 0.000 2.549 150 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 150 A C -1.929 175.746 177.584 0.152 0.000 1.034 150 A CA -0.269 51.858 52.037 0.152 0.000 0.655 150 A CB 0.294 19.337 19.000 0.073 0.000 1.299 150 A HN 0.534 nan 8.150 nan 0.000 0.427 151 Y N -2.841 117.446 120.300 -0.021 0.000 2.656 151 Y HA 0.906 5.455 4.550 -0.001 0.000 0.334 151 Y C -0.393 175.420 175.900 -0.146 0.000 1.179 151 Y CA -0.774 57.252 58.100 -0.124 0.000 1.050 151 Y CB 0.824 39.183 38.460 -0.168 0.000 1.308 151 Y HN 1.972 nan 8.280 nan 0.000 0.456 152 A N 0.509 123.277 122.820 -0.086 0.000 2.594 152 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 152 A C -2.515 175.029 177.584 -0.067 0.000 1.105 152 A CA -1.013 51.014 52.037 -0.018 0.000 0.694 152 A CB 1.246 20.264 19.000 0.030 0.000 1.291 152 A HN 0.712 nan 8.150 nan 0.000 0.410 153 Y N -0.278 120.198 120.300 0.294 0.000 2.429 153 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 153 Y C -0.174 175.828 175.900 0.169 0.000 1.004 153 Y CA -0.385 57.901 58.100 0.309 0.000 1.075 153 Y CB 1.120 39.797 38.460 0.362 0.000 1.214 153 Y HN 0.636 nan 8.280 nan 0.000 0.455 154 Y N 3.124 123.541 120.300 0.195 0.000 2.607 154 Y HA 0.037 4.587 4.550 -0.000 0.000 0.348 154 Y C -1.849 173.901 175.900 -0.251 0.000 1.261 154 Y CA -1.971 56.015 58.100 -0.190 0.000 1.480 154 Y CB -0.234 38.146 38.460 -0.134 0.000 1.358 154 Y HN 0.391 nan 8.280 nan 0.000 0.630 155 P HA 0.321 nan 4.420 nan 0.000 0.268 155 P C -0.180 176.718 177.300 -0.671 0.000 1.208 155 P CA 0.559 62.893 63.100 -1.277 0.000 0.777 155 P CB 0.652 31.310 31.700 -1.737 0.000 0.875 156 G N 0.949 109.330 108.800 -0.699 0.000 2.341 156 G HA2 0.005 3.965 3.960 -0.000 0.000 0.293 156 G HA3 0.005 3.965 3.960 -0.000 0.000 0.293 156 G C -0.332 174.478 174.900 -0.150 0.000 1.298 156 G CA -0.501 44.466 45.100 -0.221 0.000 0.868 156 G HN 0.348 nan 8.290 nan 0.000 0.540 157 N N -0.660 118.036 118.700 -0.006 0.000 2.254 157 N HA 0.144 4.884 4.740 -0.000 0.000 0.190 157 N C 0.611 176.123 175.510 0.004 0.000 1.107 157 N CA 0.176 53.233 53.050 0.010 0.000 0.869 157 N CB 0.231 38.746 38.487 0.047 0.000 0.983 157 N HN 0.629 nan 8.380 nan 0.000 0.487 158 Y N 0.698 120.999 120.300 0.002 0.000 2.296 158 Y HA 0.360 4.909 4.550 -0.001 0.000 0.343 158 Y C 0.843 176.740 175.900 -0.006 0.000 1.292 158 Y CA -1.204 56.892 58.100 -0.006 0.000 1.490 158 Y CB 0.121 38.573 38.460 -0.012 0.000 1.359 158 Y HN -0.230 nan 8.280 nan 0.000 0.599 159 Q N 1.258 121.121 119.800 0.104 0.000 2.271 159 Q HA 0.358 4.698 4.340 -0.000 0.000 0.273 159 Q C 0.795 176.759 176.000 -0.061 0.000 1.051 159 Q CA 1.276 57.078 55.803 -0.001 0.000 0.901 159 Q CB 0.291 29.043 28.738 0.024 0.000 1.174 159 Q HN 1.138 nan 8.270 nan 0.000 0.385 160 G N 2.452 111.173 108.800 -0.131 0.000 2.176 160 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 160 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 160 G C 0.245 175.019 174.900 -0.211 0.000 0.979 160 G CA -0.056 44.967 45.100 -0.129 0.000 0.641 160 G HN 1.064 nan 8.290 nan 0.000 0.530 161 A N -0.065 122.421 122.820 -0.557 0.000 2.565 161 A HA 0.579 4.899 4.320 -0.000 0.000 0.237 161 A C 2.191 179.750 177.584 -0.041 0.000 1.053 161 A CA 2.134 53.787 52.037 -0.640 0.000 0.755 161 A CB -0.222 18.162 19.000 -1.026 0.000 0.980 161 A HN 2.415 nan 8.150 nan 0.000 0.506 162 G N 1.335 110.203 108.800 0.113 0.000 2.184 162 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 162 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 162 G C 0.616 175.568 174.900 0.087 0.000 0.975 162 G CA 1.110 46.378 45.100 0.280 0.000 0.642 162 G HN 2.258 nan 8.290 nan 0.000 0.536 163 S N -0.084 115.677 115.700 0.102 0.000 2.580 163 S HA 0.716 5.185 4.470 -0.000 0.000 0.274 163 S C 0.179 174.694 174.600 -0.142 0.000 1.329 163 S CA 0.673 58.826 58.200 -0.079 0.000 1.036 163 S CB 1.921 65.206 63.200 0.142 0.000 0.919 163 S HN 1.867 nan 8.310 nan 0.000 0.515 164 S N 1.659 116.952 115.700 -0.678 0.000 2.548 164 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 164 S C -1.611 172.373 174.600 -1.025 0.000 1.098 164 S CA -0.973 56.841 58.200 -0.643 0.000 0.930 164 S CB 0.392 63.322 63.200 -0.450 0.000 1.070 164 S HN 0.856 nan 8.310 nan 0.000 0.480 165 W N 0.763 121.670 121.300 -0.655 0.000 2.998 165 W HA 0.660 5.319 4.660 -0.001 0.000 0.335 165 W C -1.757 174.392 176.519 -0.618 0.000 1.110 165 W CA -0.671 56.414 57.345 -0.433 0.000 1.230 165 W CB 1.378 30.535 29.460 -0.506 0.000 1.405 165 W HN 0.680 nan 8.180 nan 0.000 0.493 166 Y N 1.374 121.928 120.300 0.424 0.000 2.477 166 Y HA 0.284 4.834 4.550 -0.000 0.000 0.347 166 Y C 0.099 175.891 175.900 -0.180 0.000 0.981 166 Y CA -1.493 56.747 58.100 0.233 0.000 1.033 166 Y CB 1.477 40.137 38.460 0.333 0.000 1.245 166 Y HN 0.300 nan 8.280 nan 0.000 0.455 167 N N 1.824 120.392 118.700 -0.219 0.000 2.399 167 N HA -0.050 4.690 4.740 -0.000 0.000 0.259 167 N C 0.247 175.689 175.510 -0.113 0.000 1.160 167 N CA 0.245 52.975 53.050 -0.533 0.000 0.946 167 N CB 0.098 38.449 38.487 -0.228 0.000 1.156 167 N HN 0.755 nan 8.380 nan 0.000 0.489 168 Y N 3.663 123.836 120.300 -0.212 0.000 2.574 168 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 168 Y C 1.251 177.117 175.900 -0.056 0.000 1.142 168 Y CA 0.982 59.026 58.100 -0.094 0.000 1.314 168 Y CB 0.131 38.546 38.460 -0.076 0.000 0.991 168 Y HN 0.578 nan 8.280 nan 0.000 0.555 169 N N -0.105 118.601 118.700 0.010 0.000 2.515 169 N HA -0.070 4.669 4.740 -0.000 0.000 0.185 169 N C -0.131 175.361 175.510 -0.029 0.000 1.109 169 N CA 0.565 53.619 53.050 0.007 0.000 0.903 169 N CB -0.018 38.531 38.487 0.102 0.000 0.969 169 N HN 0.384 nan 8.380 nan 0.000 0.450 170 Q N 0.518 120.288 119.800 -0.051 0.000 2.294 170 Q HA 0.131 4.470 4.340 -0.000 0.000 0.257 170 Q C 1.164 177.091 176.000 -0.122 0.000 0.955 170 Q CA -0.107 55.671 55.803 -0.040 0.000 0.936 170 Q CB 1.493 30.239 28.738 0.013 0.000 1.188 170 Q HN 0.229 nan 8.270 nan 0.000 0.420 171 S N 2.696 118.331 115.700 -0.110 0.000 2.400 171 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 171 S C 1.282 175.794 174.600 -0.146 0.000 1.025 171 S CA 1.717 59.831 58.200 -0.144 0.000 0.993 171 S CB -0.199 62.938 63.200 -0.106 0.000 0.808 171 S HN 0.771 nan 8.310 nan 0.000 0.478 172 N N 1.640 120.281 118.700 -0.100 0.000 2.244 172 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 172 N C 1.583 176.981 175.510 -0.187 0.000 1.016 172 N CA 1.201 54.185 53.050 -0.110 0.000 0.866 172 N CB -0.422 38.050 38.487 -0.024 0.000 0.980 172 N HN 0.358 nan 8.380 nan 0.000 0.430 173 I N 0.748 121.226 120.570 -0.153 0.000 2.353 173 I HA -0.066 4.103 4.170 -0.000 0.000 0.248 173 I C 2.231 178.202 176.117 -0.244 0.000 1.119 173 I CA 0.972 62.176 61.300 -0.159 0.000 1.417 173 I CB -0.840 37.157 38.000 -0.005 0.000 1.078 173 I HN 0.285 nan 8.210 nan 0.000 0.421 174 R N 0.912 121.221 120.500 -0.318 0.000 2.119 174 R HA -0.000 4.339 4.340 -0.000 0.000 0.222 174 R C 0.185 176.326 176.300 -0.266 0.000 1.088 174 R CA 0.716 56.578 56.100 -0.397 0.000 0.984 174 R CB -0.042 29.910 30.300 -0.579 0.000 0.884 174 R HN 0.381 nan 8.270 nan 0.000 0.447 175 N N 0.952 119.509 118.700 -0.238 0.000 2.818 175 N HA 0.121 4.861 4.740 -0.000 0.000 0.301 175 N C -2.215 173.166 175.510 -0.216 0.000 1.821 175 N CA -1.088 51.847 53.050 -0.192 0.000 0.930 175 N CB 1.254 39.652 38.487 -0.147 0.000 1.263 175 N HN 0.102 nan 8.380 nan 0.000 0.487 176 P HA -0.028 nan 4.420 nan 0.000 0.226 176 P C 1.357 178.498 177.300 -0.265 0.000 1.153 176 P CA 0.736 63.591 63.100 -0.408 0.000 0.777 176 P CB 0.288 31.520 31.700 -0.781 0.000 0.794 177 G N 0.681 109.372 108.800 -0.182 0.000 2.511 177 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 177 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 177 G C 1.498 176.351 174.900 -0.077 0.000 1.133 177 G CA 0.934 45.967 45.100 -0.111 0.000 0.792 177 G HN 0.463 nan 8.290 nan 0.000 0.539 178 S N -0.979 114.671 115.700 -0.083 0.000 2.559 178 S HA 0.261 4.731 4.470 -0.000 0.000 0.226 178 S C 0.342 174.917 174.600 -0.042 0.000 1.030 178 S CA -0.376 57.794 58.200 -0.050 0.000 0.956 178 S CB 0.495 63.665 63.200 -0.050 0.000 0.900 178 S HN 0.314 nan 8.310 nan 0.000 0.510 179 E N 1.587 121.744 120.200 -0.071 0.000 2.255 179 E HA 0.284 4.634 4.350 -0.000 0.000 0.245 179 E C -0.306 176.265 176.600 -0.049 0.000 0.909 179 E CA -0.273 56.099 56.400 -0.047 0.000 0.747 179 E CB 1.210 30.869 29.700 -0.067 0.000 1.215 179 E HN 0.362 nan 8.360 nan 0.000 0.424 180 E N 1.121 121.343 120.200 0.036 0.000 2.187 180 E HA -0.266 4.083 4.350 -0.000 0.000 0.199 180 E C 1.182 177.778 176.600 -0.005 0.000 1.004 180 E CA 1.190 57.633 56.400 0.071 0.000 0.813 180 E CB -0.049 29.799 29.700 0.246 0.000 0.736 180 E HN 0.524 nan 8.360 nan 0.000 0.468 181 Y N 1.032 121.179 120.300 -0.254 0.000 2.333 181 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 181 Y C 2.246 177.935 175.900 -0.353 0.000 1.144 181 Y CA 1.385 59.168 58.100 -0.528 0.000 1.228 181 Y CB -0.518 37.512 38.460 -0.716 0.000 0.985 181 Y HN -0.014 nan 8.280 nan 0.000 0.542 182 G N -0.205 108.404 108.800 -0.318 0.000 2.433 182 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 182 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 182 G C 1.735 176.191 174.900 -0.741 0.000 1.186 182 G CA 0.968 45.762 45.100 -0.509 0.000 0.779 182 G HN 0.336 nan 8.290 nan 0.000 0.543 183 R N 0.523 120.689 120.500 -0.557 0.000 2.081 183 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 183 R C 2.509 178.628 176.300 -0.302 0.000 1.131 183 R CA 2.168 58.001 56.100 -0.445 0.000 0.960 183 R CB -0.765 29.395 30.300 -0.233 0.000 0.856 183 R HN 0.505 nan 8.270 nan 0.000 0.436 184 Q N -0.740 118.861 119.800 -0.331 0.000 2.124 184 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 184 Q C 1.366 177.073 176.000 -0.488 0.000 0.977 184 Q CA 2.162 57.724 55.803 -0.402 0.000 0.850 184 Q CB -0.071 28.437 28.738 -0.382 0.000 0.901 184 Q HN 0.436 nan 8.270 nan 0.000 0.429 185 T N 0.774 115.057 114.554 -0.452 0.000 2.746 185 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 185 T C 1.345 176.231 174.700 0.310 0.000 1.039 185 T CA 1.209 63.216 62.100 -0.155 0.000 1.142 185 T CB -0.308 68.472 68.868 -0.147 0.000 0.866 185 T HN 0.236 nan 8.240 nan 0.000 0.444 186 F N 2.095 122.092 119.950 0.078 0.000 2.095 186 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 186 F C 2.849 178.811 175.800 0.269 0.000 1.104 186 F CA 0.858 58.989 58.000 0.218 0.000 1.232 186 F CB -1.797 37.237 39.000 0.055 0.000 0.987 186 F HN 0.149 nan 8.300 nan 0.000 0.475 187 T N -1.395 113.368 114.554 0.348 0.000 2.684 187 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 187 T C 1.756 176.824 174.700 0.612 0.000 1.036 187 T CA 1.842 64.171 62.100 0.380 0.000 1.148 187 T CB -0.670 68.225 68.868 0.044 0.000 0.863 187 T HN 0.425 nan 8.240 nan 0.000 0.436 188 H N 0.659 119.939 119.070 0.351 0.000 2.321 188 H HA -0.035 4.520 4.556 -0.000 0.000 0.300 188 H C 2.924 178.420 175.328 0.279 0.000 1.087 188 H CA 1.278 57.517 56.048 0.318 0.000 1.319 188 H CB -0.024 29.854 29.762 0.194 0.000 1.379 188 H HN 0.539 nan 8.280 nan 0.000 0.501 189 E N 1.588 122.032 120.200 0.406 0.000 2.077 189 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 189 E C 1.996 178.713 176.600 0.194 0.000 0.989 189 E CA 1.324 57.880 56.400 0.259 0.000 0.800 189 E CB -0.788 29.070 29.700 0.264 0.000 0.746 189 E HN 0.482 nan 8.360 nan 0.000 0.452 190 I N 0.738 121.454 120.570 0.243 0.000 2.226 190 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 190 I C 2.952 178.981 176.117 -0.146 0.000 1.100 190 I CA 1.134 62.472 61.300 0.062 0.000 1.374 190 I CB -0.479 37.616 38.000 0.157 0.000 1.057 190 I HN 0.399 nan 8.210 nan 0.000 0.413 191 G N -0.091 108.660 108.800 -0.081 0.000 2.469 191 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 191 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 191 G C 1.663 176.494 174.900 -0.115 0.000 1.150 191 G CA 1.039 45.924 45.100 -0.358 0.000 0.763 191 G HN 0.449 nan 8.290 nan 0.000 0.561 192 H N 0.984 120.027 119.070 -0.044 0.000 2.389 192 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 192 H C 2.718 178.037 175.328 -0.015 0.000 1.081 192 H CA 1.155 57.168 56.048 -0.058 0.000 1.345 192 H CB -0.028 29.656 29.762 -0.130 0.000 1.393 192 H HN 0.319 nan 8.280 nan 0.000 0.520 193 A N 0.701 123.530 122.820 0.013 0.000 2.172 193 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 193 A C 2.403 180.063 177.584 0.128 0.000 1.154 193 A CA 0.596 52.662 52.037 0.049 0.000 0.701 193 A CB -0.453 18.576 19.000 0.048 0.000 0.789 193 A HN 0.423 nan 8.150 nan 0.000 0.465 194 L N -2.347 118.897 121.223 0.036 0.000 2.554 194 L HA 0.256 4.595 4.340 -0.000 0.000 0.225 194 L C 1.664 178.585 176.870 0.083 0.000 1.104 194 L CA 0.700 55.621 54.840 0.135 0.000 0.866 194 L CB 0.249 42.273 42.059 -0.059 0.000 1.047 194 L HN 0.539 nan 8.230 nan 0.000 0.468 195 G N -0.268 108.515 108.800 -0.027 0.000 2.227 195 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.168 195 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.168 195 G C 0.137 175.062 174.900 0.040 0.000 1.006 195 G CA -0.664 44.405 45.100 -0.052 0.000 0.684 195 G HN 0.060 nan 8.290 nan 0.000 0.489 196 L N 1.329 122.583 121.223 0.051 0.000 2.360 196 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 196 L C 1.958 178.933 176.870 0.174 0.000 1.121 196 L CA 0.144 55.043 54.840 0.099 0.000 0.845 196 L CB 1.177 43.290 42.059 0.090 0.000 1.143 196 L HN 0.217 nan 8.230 nan 0.000 0.452 197 A N 3.107 125.990 122.820 0.105 0.000 1.873 197 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 197 A C 0.689 178.038 177.584 -0.393 0.000 1.186 197 A CA 1.141 53.118 52.037 -0.100 0.000 0.616 197 A CB -0.334 18.483 19.000 -0.305 0.000 0.823 197 A HN 0.854 nan 8.150 nan 0.000 0.442 198 H N -0.709 118.448 119.070 0.146 0.000 2.488 198 H HA 0.391 4.946 4.556 -0.000 0.000 0.237 198 H C -2.784 172.573 175.328 0.049 0.000 1.395 198 H CA -1.797 54.294 56.048 0.073 0.000 1.491 198 H CB 0.030 29.826 29.762 0.056 0.000 1.567 198 H HN 0.248 nan 8.280 nan 0.000 0.508 199 P HA 0.247 nan 4.420 nan 0.000 0.267 199 P C 0.863 178.017 177.300 -0.243 0.000 1.200 199 P CA 0.649 63.781 63.100 0.054 0.000 0.772 199 P CB 0.898 32.675 31.700 0.128 0.000 0.855 239 N N 1.392 120.137 118.700 0.074 0.000 2.747 239 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 239 N C 1.128 176.634 175.510 -0.007 0.000 1.107 239 N CA 2.251 55.333 53.050 0.054 0.000 0.707 239 N CB -1.022 37.537 38.487 0.119 0.000 1.054 239 N HN 1.114 nan 8.380 nan 0.000 0.555 240 G N -2.209 106.520 108.800 -0.119 0.000 2.176 240 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 240 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 240 G C -0.052 174.574 174.900 -0.455 0.000 0.979 240 G CA 0.469 45.405 45.100 -0.272 0.000 0.641 240 G HN 0.718 nan 8.290 nan 0.000 0.530 241 H N -0.995 117.922 119.070 -0.256 0.000 2.508 241 H HA 0.617 5.172 4.556 -0.000 0.000 0.344 241 H C -0.650 174.461 175.328 -0.361 0.000 1.192 241 H CA 0.074 56.006 56.048 -0.194 0.000 1.290 241 H CB 1.114 30.841 29.762 -0.058 0.000 1.571 241 H HN 0.211 nan 8.280 nan 0.000 0.555 242 Y N -1.058 119.390 120.300 0.246 0.000 2.373 242 Y HA 0.281 4.830 4.550 -0.001 0.000 0.336 242 Y C 0.797 176.764 175.900 0.112 0.000 0.979 242 Y CA -0.977 57.251 58.100 0.214 0.000 1.080 242 Y CB 1.633 40.224 38.460 0.219 0.000 1.190 242 Y HN 0.748 nan 8.280 nan 0.000 0.446 243 G N 0.496 109.424 108.800 0.213 0.000 2.398 243 G HA2 0.351 4.311 3.960 -0.000 0.000 0.246 243 G HA3 0.351 4.311 3.960 -0.000 0.000 0.246 243 G C 0.815 175.723 174.900 0.014 0.000 1.289 243 G CA 0.050 45.194 45.100 0.073 0.000 0.869 243 G HN 0.970 nan 8.290 nan 0.000 0.543 244 G N 0.547 109.307 108.800 -0.066 0.000 2.986 244 G HA2 0.484 4.443 3.960 -0.000 0.000 0.213 244 G HA3 0.484 4.443 3.960 -0.000 0.000 0.213 244 G C 0.598 175.274 174.900 -0.373 0.000 1.156 244 G CA 0.926 45.928 45.100 -0.163 0.000 0.763 244 G HN 1.009 nan 8.290 nan 0.000 0.547 245 A N -0.080 122.425 122.820 -0.525 0.000 2.387 245 A HA 0.833 5.153 4.320 -0.000 0.000 0.303 245 A C -2.849 174.427 177.584 -0.513 0.000 1.145 245 A CA -1.570 49.969 52.037 -0.831 0.000 0.801 245 A CB 1.001 18.916 19.000 -1.807 0.000 1.342 245 A HN 0.005 nan 8.150 nan 0.000 0.440 246 P HA 0.149 nan 4.420 nan 0.000 0.264 246 P C -0.275 176.942 177.300 -0.139 0.000 1.183 246 P CA 0.411 63.240 63.100 -0.453 0.000 0.763 246 P CB 0.203 31.434 31.700 -0.782 0.000 0.807 247 M N 2.702 122.317 119.600 0.025 0.000 2.336 247 M HA 0.263 4.743 4.480 -0.000 0.000 0.256 247 M C 1.810 178.184 176.300 0.124 0.000 1.176 247 M CA -0.828 54.534 55.300 0.104 0.000 0.948 247 M CB -0.226 32.482 32.600 0.180 0.000 1.393 247 M HN 0.312 nan 8.290 nan 0.000 0.528 248 I N 1.044 121.690 120.570 0.126 0.000 2.163 248 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 248 I C 1.434 177.650 176.117 0.164 0.000 1.085 248 I CA 1.881 63.231 61.300 0.083 0.000 1.347 248 I CB 0.021 38.005 38.000 -0.027 0.000 1.044 248 I HN 0.567 nan 8.210 nan 0.000 0.408 249 D N 0.758 121.287 120.400 0.214 0.000 2.149 249 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 249 D C 1.809 178.243 176.300 0.224 0.000 0.972 249 D CA 1.080 55.218 54.000 0.230 0.000 0.835 249 D CB -0.439 40.491 40.800 0.217 0.000 0.966 249 D HN 0.402 nan 8.370 nan 0.000 0.476 250 D N 0.628 121.169 120.400 0.236 0.000 2.104 250 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 250 D C 2.312 178.800 176.300 0.313 0.000 0.994 250 D CA 0.564 54.752 54.000 0.314 0.000 0.830 250 D CB -0.243 40.761 40.800 0.340 0.000 0.959 250 D HN 0.279 nan 8.370 nan 0.000 0.452 251 I N 1.258 121.953 120.570 0.209 0.000 2.179 251 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 251 I C 2.578 178.774 176.117 0.133 0.000 1.088 251 I CA 1.086 62.474 61.300 0.146 0.000 1.357 251 I CB -0.256 37.800 38.000 0.093 0.000 1.051 251 I HN -0.077 nan 8.210 nan 0.000 0.409 252 A N 0.800 123.726 122.820 0.176 0.000 1.883 252 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 252 A C 2.540 180.202 177.584 0.131 0.000 1.186 252 A CA 2.185 54.325 52.037 0.171 0.000 0.624 252 A CB -0.991 18.151 19.000 0.238 0.000 0.822 252 A HN 0.449 nan 8.150 nan 0.000 0.444 253 A N -0.626 122.289 122.820 0.158 0.000 1.877 253 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 253 A C 2.117 179.785 177.584 0.139 0.000 1.186 253 A CA 1.738 53.857 52.037 0.137 0.000 0.620 253 A CB -0.605 18.490 19.000 0.159 0.000 0.822 253 A HN 0.581 nan 8.150 nan 0.000 0.443 254 I N -0.075 120.621 120.570 0.209 0.000 2.361 254 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 254 I C 2.399 178.638 176.117 0.204 0.000 1.133 254 I CA 1.578 63.027 61.300 0.249 0.000 1.413 254 I CB -0.265 37.980 38.000 0.408 0.000 1.073 254 I HN 0.424 nan 8.210 nan 0.000 0.424 255 Q N -0.529 119.342 119.800 0.118 0.000 2.187 255 Q HA -0.173 4.167 4.340 -0.000 0.000 0.199 255 Q C 2.315 178.353 176.000 0.062 0.000 0.957 255 Q CA 1.002 56.837 55.803 0.054 0.000 0.857 255 Q CB -0.208 28.499 28.738 -0.052 0.000 0.929 255 Q HN 0.451 nan 8.270 nan 0.000 0.453 256 R N 0.828 121.363 120.500 0.058 0.000 2.091 256 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 256 R C 2.022 178.377 176.300 0.091 0.000 1.136 256 R CA 1.138 57.265 56.100 0.045 0.000 0.959 256 R CB -0.112 30.192 30.300 0.005 0.000 0.856 256 R HN 0.222 nan 8.270 nan 0.000 0.437 257 L N -1.140 120.088 121.223 0.009 0.000 2.023 257 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 257 L C 1.417 178.054 176.870 -0.388 0.000 1.073 257 L CA 1.347 56.037 54.840 -0.250 0.000 0.745 257 L CB -0.198 41.520 42.059 -0.569 0.000 0.900 257 L HN 0.278 nan 8.230 nan 0.000 0.435 258 Y N -0.807 119.536 120.300 0.071 0.000 2.481 258 Y HA 0.428 4.978 4.550 -0.000 0.000 0.247 258 Y C 1.050 176.973 175.900 0.039 0.000 1.151 258 Y CA 0.040 58.166 58.100 0.044 0.000 1.238 258 Y CB 0.678 39.156 38.460 0.030 0.000 1.179 258 Y HN 0.179 nan 8.280 nan 0.000 0.524 259 G N 1.114 110.001 108.800 0.145 0.000 2.705 259 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 259 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 259 G C -0.444 174.498 174.900 0.070 0.000 1.285 259 G CA -0.828 44.333 45.100 0.102 0.000 0.800 259 G HN 0.526 nan 8.290 nan 0.000 0.611 260 A N 1.054 123.897 122.820 0.038 0.000 2.388 260 A HA 0.636 4.956 4.320 -0.000 0.000 0.257 260 A C 0.675 178.307 177.584 0.081 0.000 1.095 260 A CA 0.099 52.107 52.037 -0.047 0.000 0.791 260 A CB 0.672 19.663 19.000 -0.015 0.000 1.029 260 A HN 1.371 nan 8.150 nan 0.000 0.489 261 N N 2.688 121.429 118.700 0.067 0.000 2.439 261 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 261 N C 0.325 176.118 175.510 0.472 0.000 1.088 261 N CA -0.306 52.884 53.050 0.233 0.000 0.940 261 N CB 0.411 39.017 38.487 0.199 0.000 1.180 261 N HN 0.490 nan 8.380 nan 0.000 0.505 262 M N 1.671 121.473 119.600 0.336 0.000 2.563 262 M HA 0.028 4.508 4.480 -0.000 0.000 0.231 262 M C 1.270 177.684 176.300 0.191 0.000 1.136 262 M CA 0.333 55.811 55.300 0.297 0.000 1.026 262 M CB -1.270 31.457 32.600 0.211 0.000 1.597 262 M HN 0.520 nan 8.290 nan 0.000 0.495 263 T N -3.386 111.285 114.554 0.194 0.000 3.069 263 T HA 0.117 4.467 4.350 -0.000 0.000 0.252 263 T C 0.650 175.432 174.700 0.136 0.000 1.053 263 T CA -0.061 62.119 62.100 0.133 0.000 0.964 263 T CB -0.221 68.714 68.868 0.111 0.000 1.005 263 T HN 0.126 nan 8.240 nan 0.000 0.532 264 T N 3.666 118.342 114.554 0.203 0.000 2.749 264 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 264 T C 0.106 174.857 174.700 0.086 0.000 0.936 264 T CA -0.549 61.673 62.100 0.202 0.000 1.060 264 T CB 0.380 69.485 68.868 0.396 0.000 0.904 264 T HN 0.383 nan 8.240 nan 0.000 0.500 265 R N 1.369 121.905 120.500 0.061 0.000 3.188 265 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 265 R C 1.182 177.461 176.300 -0.035 0.000 0.918 265 R CA 0.755 56.856 56.100 0.000 0.000 0.629 265 R CB -2.101 28.202 30.300 0.004 0.000 1.087 265 R HN 0.908 nan 8.270 nan 0.000 0.462 266 T N -3.554 110.987 114.554 -0.022 0.000 3.100 266 T HA 0.125 4.475 4.350 -0.000 0.000 0.253 266 T C 1.249 175.925 174.700 -0.040 0.000 1.118 266 T CA 0.343 62.422 62.100 -0.034 0.000 1.058 266 T CB 0.563 69.425 68.868 -0.010 0.000 0.953 266 T HN 0.476 nan 8.240 nan 0.000 0.515 267 G N 0.700 109.474 108.800 -0.043 0.000 2.535 267 G HA2 0.419 4.378 3.960 -0.000 0.000 0.282 267 G HA3 0.419 4.378 3.960 -0.000 0.000 0.282 267 G C -1.027 173.834 174.900 -0.064 0.000 1.350 267 G CA -0.753 44.318 45.100 -0.049 0.000 1.039 267 G HN 0.212 nan 8.290 nan 0.000 0.509 268 D N 0.489 120.849 120.400 -0.066 0.000 2.342 268 D HA 0.369 5.009 4.640 -0.000 0.000 0.260 268 D C 0.012 176.245 176.300 -0.111 0.000 1.278 268 D CA 0.454 54.408 54.000 -0.075 0.000 0.910 268 D CB 0.750 41.512 40.800 -0.064 0.000 1.079 268 D HN 0.097 nan 8.370 nan 0.000 0.496 269 S N 0.970 116.590 115.700 -0.132 0.000 2.489 269 S HA 0.529 4.999 4.470 -0.000 0.000 0.291 269 S C 0.008 174.417 174.600 -0.319 0.000 1.151 269 S CA -0.874 57.160 58.200 -0.276 0.000 1.082 269 S CB 1.777 64.774 63.200 -0.339 0.000 1.019 269 S HN 0.126 nan 8.310 nan 0.000 0.492 270 V N 3.689 123.349 119.914 -0.424 0.000 2.417 270 V HA 0.417 4.536 4.120 -0.000 0.000 0.291 270 V C -1.327 174.474 176.094 -0.489 0.000 1.024 270 V CA -0.667 61.451 62.300 -0.303 0.000 0.861 270 V CB 0.495 32.220 31.823 -0.165 0.000 0.985 270 V HN 0.817 nan 8.190 nan 0.000 0.436 271 Y N 2.844 123.096 120.300 -0.081 0.000 2.377 271 Y HA 0.814 5.364 4.550 -0.001 0.000 0.339 271 Y C 0.942 176.828 175.900 -0.023 0.000 1.011 271 Y CA 0.681 58.704 58.100 -0.128 0.000 1.093 271 Y CB 1.960 40.331 38.460 -0.149 0.000 1.201 271 Y HN 0.963 nan 8.280 nan 0.000 0.455 272 G N 1.545 110.443 108.800 0.163 0.000 2.594 272 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 272 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 272 G C -0.887 173.992 174.900 -0.035 0.000 1.163 272 G CA -0.996 44.237 45.100 0.221 0.000 1.074 272 G HN 0.390 nan 8.290 nan 0.000 0.589 273 F N 2.671 122.661 119.950 0.067 0.000 2.459 273 F HA 0.421 4.948 4.527 -0.001 0.000 0.346 273 F C 1.633 177.408 175.800 -0.042 0.000 1.128 273 F CA 0.866 58.855 58.000 -0.018 0.000 1.268 273 F CB 0.501 39.466 39.000 -0.058 0.000 1.161 273 F HN 0.535 nan 8.300 nan 0.000 0.583 274 N N 0.076 118.846 118.700 0.117 0.000 2.725 274 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 274 N C -0.143 175.344 175.510 -0.038 0.000 1.103 274 N CA 0.722 53.789 53.050 0.029 0.000 0.707 274 N CB -1.331 37.174 38.487 0.030 0.000 1.043 274 N HN 0.472 nan 8.380 nan 0.000 0.553 275 S N 0.882 116.539 115.700 -0.071 0.000 2.572 275 S HA 0.186 4.656 4.470 -0.000 0.000 0.279 275 S C 1.235 175.741 174.600 -0.157 0.000 1.341 275 S CA -0.100 58.012 58.200 -0.147 0.000 1.043 275 S CB 0.486 63.588 63.200 -0.163 0.000 0.887 275 S HN 0.448 nan 8.310 nan 0.000 0.516 276 N N 1.744 120.316 118.700 -0.213 0.000 2.234 276 N HA 0.028 4.768 4.740 -0.000 0.000 0.227 276 N C 0.926 176.316 175.510 -0.201 0.000 1.151 276 N CA 0.316 53.260 53.050 -0.177 0.000 0.865 276 N CB -0.298 38.096 38.487 -0.155 0.000 1.066 276 N HN 0.595 nan 8.380 nan 0.000 0.515 277 T N -3.673 110.729 114.554 -0.254 0.000 3.023 277 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 277 T C 0.530 175.153 174.700 -0.128 0.000 1.093 277 T CA 0.673 62.639 62.100 -0.222 0.000 1.129 277 T CB -0.458 68.266 68.868 -0.239 0.000 0.899 277 T HN 0.197 nan 8.240 nan 0.000 0.491 278 D N 0.886 121.209 120.400 -0.128 0.000 2.772 278 D HA -0.152 4.487 4.640 -0.000 0.000 0.233 278 D C -0.815 175.403 176.300 -0.136 0.000 1.143 278 D CA 0.465 54.403 54.000 -0.103 0.000 0.700 278 D CB -0.771 39.991 40.800 -0.064 0.000 1.076 278 D HN 0.404 nan 8.370 nan 0.000 0.430 279 R N 0.281 120.643 120.500 -0.230 0.000 2.476 279 R HA 0.229 4.568 4.340 -0.000 0.000 0.305 279 R C 1.055 177.055 176.300 -0.500 0.000 0.965 279 R CA -0.144 55.672 56.100 -0.473 0.000 0.867 279 R CB 1.439 31.199 30.300 -0.900 0.000 1.176 279 R HN 0.120 nan 8.270 nan 0.000 0.447 280 D N 2.825 123.023 120.400 -0.337 0.000 2.149 280 D HA -0.218 4.421 4.640 -0.000 0.000 0.198 280 D C 1.404 177.604 176.300 -0.167 0.000 0.990 280 D CA 1.483 55.379 54.000 -0.174 0.000 0.839 280 D CB -0.388 40.386 40.800 -0.043 0.000 0.948 280 D HN 0.584 nan 8.370 nan 0.000 0.460 281 F N -1.338 118.526 119.950 -0.144 0.000 2.604 281 F HA 0.158 4.684 4.527 -0.001 0.000 0.298 281 F C 1.670 177.397 175.800 -0.121 0.000 1.131 281 F CA -0.022 57.888 58.000 -0.150 0.000 1.457 281 F CB -1.025 37.836 39.000 -0.232 0.000 1.095 281 F HN -0.081 nan 8.300 nan 0.000 0.574 282 Y N 0.439 120.475 120.300 -0.441 0.000 2.458 282 Y HA 0.261 4.810 4.550 -0.000 0.000 0.256 282 Y C 0.266 176.017 175.900 -0.249 0.000 1.159 282 Y CA -0.506 57.323 58.100 -0.452 0.000 1.261 282 Y CB 0.388 38.566 38.460 -0.471 0.000 1.119 282 Y HN -0.110 nan 8.280 nan 0.000 0.524 283 T N 1.112 115.625 114.554 -0.067 0.000 2.807 283 T HA 0.684 5.034 4.350 -0.000 0.000 0.279 283 T C -0.531 174.078 174.700 -0.151 0.000 0.993 283 T CA -0.647 61.388 62.100 -0.109 0.000 0.970 283 T CB 1.566 70.356 68.868 -0.129 0.000 0.950 283 T HN 0.133 nan 8.240 nan 0.000 0.441 284 A N 1.942 124.574 122.820 -0.312 0.000 2.318 284 A HA 0.636 4.955 4.320 -0.000 0.000 0.317 284 A C 1.107 178.392 177.584 -0.499 0.000 1.159 284 A CA -0.715 50.992 52.037 -0.550 0.000 0.799 284 A CB 0.772 19.086 19.000 -1.143 0.000 1.194 284 A HN 0.871 nan 8.150 nan 0.000 0.479 285 T N -1.281 113.138 114.554 -0.225 0.000 3.040 285 T HA 0.293 4.642 4.350 -0.000 0.000 0.252 285 T C 0.200 174.953 174.700 0.088 0.000 1.064 285 T CA 0.972 63.044 62.100 -0.045 0.000 1.110 285 T CB -0.411 68.442 68.868 -0.026 0.000 0.921 285 T HN 0.770 nan 8.240 nan 0.000 0.480 286 D N 0.050 120.511 120.400 0.102 0.000 2.615 286 D HA 0.373 5.013 4.640 -0.000 0.000 0.267 286 D C 0.798 177.255 176.300 0.262 0.000 1.236 286 D CA -0.282 53.853 54.000 0.225 0.000 0.839 286 D CB 0.841 41.708 40.800 0.110 0.000 1.380 286 D HN -0.037 nan 8.370 nan 0.000 0.433 287 S N -0.669 115.172 115.700 0.235 0.000 2.500 287 S HA -0.171 4.299 4.470 -0.000 0.000 0.239 287 S C 1.478 176.250 174.600 0.288 0.000 0.989 287 S CA 1.058 59.404 58.200 0.243 0.000 0.951 287 S CB -0.825 62.451 63.200 0.127 0.000 0.759 287 S HN 0.595 nan 8.310 nan 0.000 0.523 288 S N 0.245 116.056 115.700 0.185 0.000 2.528 288 S HA 0.221 4.690 4.470 -0.000 0.000 0.219 288 S C 0.423 175.092 174.600 0.116 0.000 0.985 288 S CA -0.399 57.889 58.200 0.146 0.000 0.914 288 S CB -0.210 63.051 63.200 0.102 0.000 0.776 288 S HN 0.184 nan 8.310 nan 0.000 0.526 289 K N 3.159 123.622 120.400 0.104 0.000 2.349 289 K HA 0.531 4.850 4.320 -0.000 0.000 0.289 289 K C 0.047 176.659 176.600 0.021 0.000 1.064 289 K CA 0.023 56.321 56.287 0.018 0.000 0.947 289 K CB 0.427 32.895 32.500 -0.053 0.000 1.007 289 K HN 0.359 nan 8.250 nan 0.000 0.478 290 A N 4.443 127.154 122.820 -0.182 0.000 2.388 290 A HA 0.424 4.744 4.320 -0.000 0.000 0.257 290 A C -0.158 177.315 177.584 -0.185 0.000 1.095 290 A CA -0.446 51.410 52.037 -0.301 0.000 0.791 290 A CB 0.203 18.730 19.000 -0.787 0.000 1.029 290 A HN 0.683 nan 8.150 nan 0.000 0.489 291 L N 2.384 123.507 121.223 -0.168 0.000 2.322 291 L HA 0.575 4.914 4.340 -0.000 0.000 0.281 291 L C -0.834 175.882 176.870 -0.258 0.000 1.014 291 L CA -0.128 54.662 54.840 -0.083 0.000 0.815 291 L CB 1.501 43.573 42.059 0.022 0.000 1.247 291 L HN 0.595 nan 8.230 nan 0.000 0.421 292 I N 4.801 125.286 120.570 -0.142 0.000 2.503 292 I HA 0.433 4.603 4.170 -0.000 0.000 0.282 292 I C -1.024 175.086 176.117 -0.011 0.000 1.059 292 I CA -0.387 60.734 61.300 -0.300 0.000 1.081 292 I CB 1.192 38.954 38.000 -0.396 0.000 1.210 292 I HN 0.410 nan 8.210 nan 0.000 0.450 293 F N 2.984 122.906 119.950 -0.047 0.000 2.719 293 F HA 0.693 5.219 4.527 -0.001 0.000 0.309 293 F C -1.128 174.720 175.800 0.080 0.000 1.138 293 F CA -1.160 56.882 58.000 0.071 0.000 0.943 293 F CB 1.573 40.744 39.000 0.285 0.000 1.304 293 F HN 0.136 nan 8.300 nan 0.000 0.445 294 S N 1.753 117.719 115.700 0.444 0.000 2.530 294 S HA 0.590 5.060 4.470 -0.000 0.000 0.322 294 S C -1.413 173.497 174.600 0.516 0.000 1.085 294 S CA -0.640 57.754 58.200 0.324 0.000 1.096 294 S CB 1.114 64.392 63.200 0.130 0.000 0.988 294 S HN 1.072 nan 8.310 nan 0.000 0.466 295 V N 8.032 128.228 119.914 0.470 0.000 2.488 295 V HA 0.435 4.555 4.120 -0.000 0.000 0.277 295 V C -0.434 175.797 176.094 0.229 0.000 1.046 295 V CA -0.513 61.923 62.300 0.227 0.000 0.986 295 V CB 0.616 32.275 31.823 -0.274 0.000 0.989 295 V HN 0.911 nan 8.190 nan 0.000 0.475 296 W N 7.947 129.331 121.300 0.140 0.000 2.429 296 W HA 0.543 5.202 4.660 -0.001 0.000 0.314 296 W C -1.194 175.377 176.519 0.086 0.000 1.062 296 W CA -0.644 56.771 57.345 0.116 0.000 1.211 296 W CB 1.567 31.134 29.460 0.179 0.000 1.305 296 W HN 0.668 nan 8.180 nan 0.000 0.476 297 D N 4.024 123.900 120.400 -0.873 0.000 2.966 297 D HA 0.337 4.977 4.640 -0.000 0.000 0.222 297 D C -0.409 175.394 176.300 -0.828 0.000 1.292 297 D CA -0.212 53.417 54.000 -0.618 0.000 0.907 297 D CB 2.259 42.896 40.800 -0.272 0.000 1.621 297 D HN 0.440 nan 8.370 nan 0.000 0.557 298 A N 2.085 124.564 122.820 -0.568 0.000 2.345 298 A HA 0.635 4.954 4.320 -0.000 0.000 0.225 298 A C 0.820 178.293 177.584 -0.185 0.000 1.243 298 A CA 0.700 52.504 52.037 -0.388 0.000 0.875 298 A CB 0.187 19.115 19.000 -0.120 0.000 0.929 298 A HN 0.671 nan 8.150 nan 0.000 0.502 299 G N -3.097 105.604 108.800 -0.164 0.000 2.325 299 G HA2 0.594 4.554 3.960 -0.000 0.000 0.297 299 G HA3 0.594 4.554 3.960 -0.000 0.000 0.297 299 G C 0.006 174.857 174.900 -0.082 0.000 1.448 299 G CA 0.222 45.262 45.100 -0.100 0.000 0.838 299 G HN 1.969 nan 8.290 nan 0.000 0.579 300 G N -1.579 107.183 108.800 -0.063 0.000 2.685 300 G HA2 0.356 4.316 3.960 -0.000 0.000 0.387 300 G HA3 0.356 4.316 3.960 -0.000 0.000 0.387 300 G C -0.242 174.623 174.900 -0.059 0.000 1.324 300 G CA 0.178 45.245 45.100 -0.055 0.000 0.878 300 G HN 1.620 nan 8.290 nan 0.000 0.527 301 T N 2.425 116.947 114.554 -0.053 0.000 2.753 301 T HA 0.579 4.928 4.350 -0.000 0.000 0.297 301 T C -0.569 174.099 174.700 -0.054 0.000 0.981 301 T CA -0.338 61.730 62.100 -0.052 0.000 0.956 301 T CB 0.918 69.761 68.868 -0.042 0.000 0.936 301 T HN 0.545 nan 8.240 nan 0.000 0.463 302 D N 2.285 122.651 120.400 -0.058 0.000 2.340 302 D HA 0.532 5.172 4.640 -0.000 0.000 0.240 302 D C -0.416 175.858 176.300 -0.043 0.000 1.001 302 D CA -0.471 53.509 54.000 -0.033 0.000 0.888 302 D CB 2.100 42.908 40.800 0.013 0.000 1.310 302 D HN 0.299 nan 8.370 nan 0.000 0.474 303 T N 0.703 115.264 114.554 0.012 0.000 2.848 303 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 303 T C -0.289 174.510 174.700 0.165 0.000 0.995 303 T CA -0.542 61.568 62.100 0.017 0.000 0.970 303 T CB 0.897 69.759 68.868 -0.010 0.000 0.976 303 T HN 0.172 nan 8.240 nan 0.000 0.441 304 F N 2.875 122.743 119.950 -0.136 0.000 2.368 304 F HA 0.196 4.723 4.527 -0.000 0.000 0.362 304 F C 0.626 176.058 175.800 -0.614 0.000 1.137 304 F CA -0.846 56.892 58.000 -0.436 0.000 1.161 304 F CB 0.617 39.342 39.000 -0.458 0.000 1.265 304 F HN 0.457 nan 8.300 nan 0.000 0.530 305 D N 5.463 125.667 120.400 -0.326 0.000 2.467 305 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 305 D C -0.453 175.854 176.300 0.010 0.000 1.103 305 D CA -0.316 53.603 54.000 -0.135 0.000 0.886 305 D CB 0.283 41.094 40.800 0.019 0.000 1.025 305 D HN 0.205 nan 8.370 nan 0.000 0.514 306 F N 1.547 121.669 119.950 0.287 0.000 2.923 306 F HA 0.109 4.636 4.527 -0.000 0.000 0.314 306 F C 2.144 178.034 175.800 0.150 0.000 1.196 306 F CA -0.600 57.621 58.000 0.369 0.000 1.320 306 F CB -0.207 39.017 39.000 0.373 0.000 0.953 306 F HN 0.263 nan 8.300 nan 0.000 0.505 307 S N -1.115 114.627 115.700 0.070 0.000 2.481 307 S HA -0.027 4.442 4.470 -0.000 0.000 0.231 307 S C 2.120 176.446 174.600 -0.457 0.000 0.996 307 S CA 0.913 59.029 58.200 -0.140 0.000 0.942 307 S CB -0.470 62.650 63.200 -0.134 0.000 0.768 307 S HN 0.390 nan 8.310 nan 0.000 0.520 308 G N -0.468 107.593 108.800 -1.233 0.000 2.920 308 G HA2 0.221 4.181 3.960 -0.000 0.000 0.208 308 G HA3 0.221 4.181 3.960 -0.000 0.000 0.208 308 G C -0.030 174.434 174.900 -0.726 0.000 1.159 308 G CA -0.271 43.907 45.100 -1.538 0.000 0.784 308 G HN 0.565 nan 8.290 nan 0.000 0.535 309 Y N 0.098 120.299 120.300 -0.166 0.000 2.419 309 Y HA 0.342 4.892 4.550 -0.001 0.000 0.328 309 Y C 1.478 177.369 175.900 -0.014 0.000 1.162 309 Y CA -0.531 57.573 58.100 0.007 0.000 1.174 309 Y CB 2.138 40.653 38.460 0.092 0.000 1.228 309 Y HN 0.076 nan 8.280 nan 0.000 0.473 310 S N -0.743 115.066 115.700 0.182 0.000 2.523 310 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 310 S C 0.026 174.671 174.600 0.074 0.000 0.996 310 S CA -0.526 57.729 58.200 0.091 0.000 0.921 310 S CB -0.234 63.000 63.200 0.058 0.000 0.829 310 S HN 0.628 nan 8.310 nan 0.000 0.495 311 N N 3.308 122.054 118.700 0.077 0.000 2.416 311 N HA 0.084 4.823 4.740 -0.000 0.000 0.246 311 N C -0.857 174.665 175.510 0.021 0.000 1.260 311 N CA 0.031 53.091 53.050 0.018 0.000 0.897 311 N CB 0.137 38.594 38.487 -0.051 0.000 1.110 311 N HN 0.263 nan 8.380 nan 0.000 0.439 312 N N 2.031 120.734 118.700 0.006 0.000 2.468 312 N HA 0.022 4.762 4.740 -0.000 0.000 0.265 312 N C -0.167 175.343 175.510 -0.000 0.000 1.199 312 N CA 0.376 53.433 53.050 0.011 0.000 0.928 312 N CB 0.634 39.124 38.487 0.005 0.000 1.059 312 N HN 0.425 nan 8.380 nan 0.000 0.467 313 Q N 1.045 120.860 119.800 0.025 0.000 2.348 313 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 313 Q C -0.319 175.708 176.000 0.045 0.000 1.067 313 Q CA -0.822 54.992 55.803 0.018 0.000 0.839 313 Q CB 2.776 31.546 28.738 0.054 0.000 1.354 313 Q HN 0.372 nan 8.270 nan 0.000 0.447 314 R N 2.510 123.032 120.500 0.036 0.000 2.337 314 R HA 0.472 4.812 4.340 -0.000 0.000 0.319 314 R C -1.450 174.913 176.300 0.106 0.000 0.954 314 R CA -0.308 55.831 56.100 0.065 0.000 0.840 314 R CB 0.523 30.849 30.300 0.043 0.000 1.164 314 R HN 0.652 nan 8.270 nan 0.000 0.472 315 I N 3.878 124.548 120.570 0.167 0.000 2.382 315 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 315 I C -0.465 175.794 176.117 0.237 0.000 1.002 315 I CA -0.903 60.556 61.300 0.265 0.000 1.135 315 I CB 1.720 39.946 38.000 0.377 0.000 1.288 315 I HN 0.458 nan 8.210 nan 0.000 0.448 316 N N 6.812 125.658 118.700 0.242 0.000 2.407 316 N HA 0.389 5.129 4.740 -0.000 0.000 0.277 316 N C 0.056 175.669 175.510 0.172 0.000 0.995 316 N CA -0.440 52.719 53.050 0.182 0.000 0.903 316 N CB 1.949 40.524 38.487 0.146 0.000 1.218 316 N HN 0.603 nan 8.380 nan 0.000 0.487 317 L N 1.564 122.847 121.223 0.099 0.000 2.591 317 L HA 0.196 4.535 4.340 -0.000 0.000 0.228 317 L C 0.412 177.272 176.870 -0.016 0.000 1.133 317 L CA 0.029 54.859 54.840 -0.017 0.000 0.880 317 L CB -0.208 41.819 42.059 -0.053 0.000 1.033 317 L HN 0.393 nan 8.230 nan 0.000 0.450 318 N N 2.111 120.835 118.700 0.042 0.000 2.497 318 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 318 N C 0.129 175.657 175.510 0.030 0.000 1.171 318 N CA 0.188 53.264 53.050 0.044 0.000 0.948 318 N CB 0.848 39.380 38.487 0.075 0.000 1.069 318 N HN 0.220 nan 8.380 nan 0.000 0.460 319 E N 0.998 121.215 120.200 0.027 0.000 2.652 319 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 319 E C 0.846 177.485 176.600 0.064 0.000 0.952 319 E CA 0.648 57.069 56.400 0.035 0.000 0.947 319 E CB 0.006 29.747 29.700 0.068 0.000 0.912 319 E HN 0.796 nan 8.360 nan 0.000 0.489 320 G N 3.195 111.981 108.800 -0.022 0.000 2.179 320 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 320 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 320 G C 0.159 175.051 174.900 -0.013 0.000 0.977 320 G CA 0.479 45.541 45.100 -0.063 0.000 0.641 320 G HN 0.958 nan 8.290 nan 0.000 0.533 321 S N -0.513 115.183 115.700 -0.006 0.000 2.654 321 S HA 0.828 5.298 4.470 -0.000 0.000 0.283 321 S C -0.293 174.282 174.600 -0.041 0.000 1.180 321 S CA -0.815 57.434 58.200 0.081 0.000 1.021 321 S CB 1.742 65.009 63.200 0.112 0.000 1.018 321 S HN 0.397 nan 8.310 nan 0.000 0.532 322 F N 0.812 120.800 119.950 0.064 0.000 2.458 322 F HA 0.609 5.136 4.527 -0.001 0.000 0.330 322 F C 0.776 176.601 175.800 0.041 0.000 1.082 322 F CA -0.368 57.659 58.000 0.044 0.000 0.995 322 F CB 2.184 41.203 39.000 0.032 0.000 1.170 322 F HN 0.613 nan 8.300 nan 0.000 0.478 323 S N 0.731 116.526 115.700 0.158 0.000 2.566 323 S HA 0.448 4.918 4.470 -0.000 0.000 0.298 323 S C -1.564 173.037 174.600 0.001 0.000 1.083 323 S CA -0.955 57.294 58.200 0.082 0.000 0.978 323 S CB 1.513 64.755 63.200 0.070 0.000 1.073 323 S HN 0.359 nan 8.310 nan 0.000 0.491 324 D N 2.015 122.399 120.400 -0.027 0.000 2.427 324 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 324 D C -0.872 175.317 176.300 -0.186 0.000 1.076 324 D CA -0.074 53.875 54.000 -0.085 0.000 0.849 324 D CB 1.299 42.074 40.800 -0.042 0.000 1.052 324 D HN 0.100 nan 8.370 nan 0.000 0.515 325 V N 0.711 120.426 119.914 -0.333 0.000 2.604 325 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 325 V C 1.142 176.843 176.094 -0.656 0.000 1.043 325 V CA -0.684 61.292 62.300 -0.541 0.000 0.888 325 V CB 1.797 33.076 31.823 -0.906 0.000 0.995 325 V HN 0.801 nan 8.190 nan 0.000 0.429 326 G N 3.150 111.411 108.800 -0.899 0.000 2.283 326 G HA2 0.032 3.992 3.960 -0.000 0.000 0.280 326 G HA3 0.032 3.992 3.960 -0.000 0.000 0.280 326 G C 1.194 175.711 174.900 -0.639 0.000 1.029 326 G CA 0.955 45.170 45.100 -1.474 0.000 0.840 326 G HN 2.370 nan 8.290 nan 0.000 0.505 327 G N -2.882 105.702 108.800 -0.361 0.000 2.176 327 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.253 327 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.253 327 G C 0.391 175.201 174.900 -0.150 0.000 0.979 327 G CA 0.797 45.782 45.100 -0.193 0.000 0.641 327 G HN 1.202 nan 8.290 nan 0.000 0.530 328 L N 0.112 121.219 121.223 -0.193 0.000 2.448 328 L HA 0.722 5.061 4.340 -0.000 0.000 0.258 328 L C 0.728 177.559 176.870 -0.066 0.000 1.104 328 L CA -0.374 54.408 54.840 -0.097 0.000 0.800 328 L CB 0.812 42.800 42.059 -0.117 0.000 1.241 328 L HN 0.103 nan 8.230 nan 0.000 0.472 329 K N -0.088 120.329 120.400 0.028 0.000 2.397 329 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 329 K C 0.181 176.850 176.600 0.114 0.000 0.932 329 K CA -0.199 56.104 56.287 0.027 0.000 0.795 329 K CB 1.570 34.068 32.500 -0.003 0.000 1.159 329 K HN 0.730 nan 8.250 nan 0.000 0.424 330 G N 2.735 111.592 108.800 0.095 0.000 2.283 330 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 330 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 330 G C 0.532 175.618 174.900 0.309 0.000 1.029 330 G CA 0.855 46.084 45.100 0.215 0.000 0.840 330 G HN 0.837 nan 8.290 nan 0.000 0.505 331 N N -1.118 117.611 118.700 0.048 0.000 2.446 331 N HA 0.074 4.814 4.740 -0.000 0.000 0.179 331 N C 0.546 175.819 175.510 -0.395 0.000 1.054 331 N CA 0.904 53.778 53.050 -0.294 0.000 0.905 331 N CB 0.384 38.574 38.487 -0.494 0.000 0.973 331 N HN 0.395 nan 8.380 nan 0.000 0.448 332 V N 0.960 120.659 119.914 -0.358 0.000 2.555 332 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 332 V C -0.245 175.648 176.094 -0.335 0.000 1.038 332 V CA -0.681 61.267 62.300 -0.587 0.000 0.887 332 V CB 1.716 33.054 31.823 -0.808 0.000 0.991 332 V HN 0.504 nan 8.190 nan 0.000 0.434 333 S N 4.607 120.098 115.700 -0.348 0.000 2.607 333 S HA 0.762 5.231 4.470 -0.000 0.000 0.273 333 S C -1.214 173.330 174.600 -0.093 0.000 1.148 333 S CA -0.799 57.146 58.200 -0.424 0.000 0.833 333 S CB 1.873 64.422 63.200 -1.085 0.000 1.130 333 S HN 0.453 nan 8.310 nan 0.000 0.470 334 I N 2.007 122.512 120.570 -0.109 0.000 2.355 334 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 334 I C 0.714 176.774 176.117 -0.095 0.000 0.999 334 I CA -0.829 60.465 61.300 -0.009 0.000 1.163 334 I CB 1.482 39.474 38.000 -0.014 0.000 1.316 334 I HN 0.969 nan 8.210 nan 0.000 0.454 335 A N 5.257 128.078 122.820 0.001 0.000 2.507 335 A HA 0.153 4.472 4.320 -0.000 0.000 0.235 335 A C -0.200 177.389 177.584 0.009 0.000 1.070 335 A CA 0.044 52.080 52.037 -0.001 0.000 0.768 335 A CB -0.227 18.939 19.000 0.277 0.000 1.011 335 A HN 0.754 nan 8.150 nan 0.000 0.502 336 H N -0.151 119.029 119.070 0.183 0.000 2.928 336 H HA 0.365 4.920 4.556 -0.000 0.000 0.338 336 H C 1.392 176.868 175.328 0.247 0.000 1.047 336 H CA 1.097 57.245 56.048 0.167 0.000 1.435 336 H CB 0.481 30.326 29.762 0.138 0.000 1.428 336 H HN 1.263 nan 8.280 nan 0.000 0.590 337 G N 1.660 110.635 108.800 0.291 0.000 2.157 337 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 337 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 337 G C -0.286 174.676 174.900 0.103 0.000 0.982 337 G CA 0.060 45.311 45.100 0.252 0.000 0.650 337 G HN 0.574 nan 8.290 nan 0.000 0.527 338 V N 0.856 120.792 119.914 0.037 0.000 2.604 338 V HA 0.735 4.855 4.120 -0.000 0.000 0.305 338 V C 0.115 176.147 176.094 -0.102 0.000 1.043 338 V CA -0.278 61.949 62.300 -0.122 0.000 0.888 338 V CB 2.029 33.762 31.823 -0.150 0.000 0.995 338 V HN 0.241 nan 8.190 nan 0.000 0.429 339 T N 6.072 120.544 114.554 -0.137 0.000 2.809 339 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 339 T C -0.386 174.213 174.700 -0.168 0.000 1.015 339 T CA -0.253 61.775 62.100 -0.120 0.000 0.954 339 T CB 0.486 69.304 68.868 -0.083 0.000 0.950 339 T HN 0.276 nan 8.240 nan 0.000 0.450 340 I N 3.421 123.858 120.570 -0.222 0.000 2.359 340 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 340 I C 0.947 176.930 176.117 -0.224 0.000 0.987 340 I CA -0.594 60.525 61.300 -0.301 0.000 1.225 340 I CB 1.669 39.300 38.000 -0.614 0.000 1.366 340 I HN 0.617 nan 8.210 nan 0.000 0.466 341 E N 3.254 123.354 120.200 -0.167 0.000 2.162 341 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 341 E C -0.201 176.354 176.600 -0.074 0.000 0.953 341 E CA 0.779 57.120 56.400 -0.098 0.000 0.849 341 E CB 0.313 29.973 29.700 -0.066 0.000 0.810 341 E HN 0.537 nan 8.360 nan 0.000 0.470 342 N N -0.381 118.269 118.700 -0.084 0.000 2.328 342 N HA 0.691 5.430 4.740 -0.000 0.000 0.299 342 N C -1.246 174.249 175.510 -0.025 0.000 1.179 342 N CA -0.590 52.442 53.050 -0.030 0.000 0.793 342 N CB 2.119 40.598 38.487 -0.012 0.000 1.366 342 N HN 0.033 nan 8.380 nan 0.000 0.493 343 A N 0.662 123.503 122.820 0.035 0.000 2.547 343 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 343 A C -1.328 176.305 177.584 0.082 0.000 1.056 343 A CA -0.589 51.493 52.037 0.076 0.000 0.688 343 A CB 0.930 20.014 19.000 0.140 0.000 1.282 343 A HN 0.561 nan 8.150 nan 0.000 0.400 344 I N 2.426 123.033 120.570 0.062 0.000 2.439 344 I HA 0.508 4.678 4.170 -0.000 0.000 0.285 344 I C 0.890 177.089 176.117 0.138 0.000 1.021 344 I CA -0.636 60.709 61.300 0.075 0.000 1.091 344 I CB 1.952 39.968 38.000 0.026 0.000 1.242 344 I HN 0.783 nan 8.210 nan 0.000 0.439 345 G N 3.585 112.476 108.800 0.152 0.000 2.563 345 G HA2 0.609 4.569 3.960 -0.000 0.000 0.283 345 G HA3 0.609 4.569 3.960 -0.000 0.000 0.283 345 G C 0.181 175.167 174.900 0.143 0.000 1.309 345 G CA -0.137 45.076 45.100 0.188 0.000 1.022 345 G HN 0.707 nan 8.290 nan 0.000 0.501 346 G N -1.582 107.305 108.800 0.146 0.000 2.857 346 G HA2 0.402 4.362 3.960 -0.000 0.000 0.217 346 G HA3 0.402 4.362 3.960 -0.000 0.000 0.217 346 G C 1.167 176.099 174.900 0.053 0.000 1.357 346 G CA 0.733 45.885 45.100 0.086 0.000 1.033 346 G HN 1.127 nan 8.290 nan 0.000 0.571 347 S N -1.053 114.668 115.700 0.034 0.000 2.593 347 S HA 0.308 4.778 4.470 -0.000 0.000 0.217 347 S C 1.149 175.767 174.600 0.031 0.000 0.966 347 S CA 0.314 58.527 58.200 0.022 0.000 0.914 347 S CB -0.143 63.060 63.200 0.005 0.000 0.776 347 S HN 0.823 nan 8.310 nan 0.000 0.523 348 G N 1.361 110.189 108.800 0.047 0.000 2.557 348 G HA2 0.387 4.347 3.960 -0.000 0.000 0.292 348 G HA3 0.387 4.347 3.960 -0.000 0.000 0.292 348 G C -0.527 174.393 174.900 0.033 0.000 1.237 348 G CA -0.938 44.185 45.100 0.039 0.000 0.978 348 G HN 0.345 nan 8.290 nan 0.000 0.498 349 N N 1.713 120.427 118.700 0.024 0.000 2.439 349 N HA 0.203 4.943 4.740 -0.000 0.000 0.243 349 N C -0.851 174.674 175.510 0.024 0.000 1.088 349 N CA 0.006 53.066 53.050 0.018 0.000 0.940 349 N CB 1.120 39.613 38.487 0.009 0.000 1.180 349 N HN 0.359 nan 8.380 nan 0.000 0.505 350 D N 1.318 121.738 120.400 0.034 0.000 2.326 350 D HA 0.472 5.112 4.640 -0.000 0.000 0.248 350 D C 0.430 176.757 176.300 0.045 0.000 1.001 350 D CA -0.314 53.717 54.000 0.052 0.000 0.961 350 D CB 1.995 42.846 40.800 0.085 0.000 1.183 350 D HN 0.257 nan 8.370 nan 0.000 0.502 351 I N 1.215 121.821 120.570 0.059 0.000 2.389 351 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 351 I C -0.977 175.199 176.117 0.097 0.000 0.999 351 I CA -0.732 60.604 61.300 0.060 0.000 1.129 351 I CB 1.317 39.343 38.000 0.042 0.000 1.288 351 I HN -0.051 nan 8.210 nan 0.000 0.444 352 L N 7.729 129.017 121.223 0.109 0.000 2.298 352 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 352 L C -0.367 176.600 176.870 0.161 0.000 1.013 352 L CA -0.466 54.461 54.840 0.144 0.000 0.824 352 L CB 1.707 43.854 42.059 0.147 0.000 1.221 352 L HN 0.240 nan 8.230 nan 0.000 0.418 353 V N 3.268 123.283 119.914 0.169 0.000 2.334 353 V HA 0.670 4.789 4.120 -0.000 0.000 0.281 353 V C 0.827 177.037 176.094 0.193 0.000 1.016 353 V CA -0.589 61.838 62.300 0.212 0.000 0.832 353 V CB 1.074 32.982 31.823 0.141 0.000 0.999 353 V HN 0.831 nan 8.190 nan 0.000 0.439 354 G N 4.320 113.239 108.800 0.199 0.000 2.588 354 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 354 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 354 G C -0.157 174.811 174.900 0.114 0.000 1.307 354 G CA -0.388 44.776 45.100 0.108 0.000 1.016 354 G HN 0.799 nan 8.290 nan 0.000 0.503 355 N N -3.095 115.639 118.700 0.057 0.000 3.294 355 N HA 0.300 5.040 4.740 -0.000 0.000 0.355 355 N C 1.048 176.579 175.510 0.035 0.000 1.497 355 N CA 0.114 53.199 53.050 0.057 0.000 0.707 355 N CB 0.536 39.039 38.487 0.027 0.000 1.732 355 N HN 0.400 nan 8.380 nan 0.000 0.640 356 S N -2.086 113.633 115.700 0.032 0.000 2.561 356 S HA 0.318 4.788 4.470 -0.000 0.000 0.225 356 S C 0.887 175.490 174.600 0.005 0.000 0.977 356 S CA -0.150 58.064 58.200 0.023 0.000 0.926 356 S CB -0.803 62.415 63.200 0.031 0.000 0.769 356 S HN 0.813 nan 8.310 nan 0.000 0.533 357 A N 1.617 124.435 122.820 -0.003 0.000 2.280 357 A HA 0.450 4.770 4.320 -0.000 0.000 0.268 357 A C -0.312 177.263 177.584 -0.015 0.000 1.111 357 A CA -0.544 51.485 52.037 -0.014 0.000 0.814 357 A CB -0.020 18.965 19.000 -0.024 0.000 1.093 357 A HN 0.337 nan 8.150 nan 0.000 0.498 358 D N 1.214 121.603 120.400 -0.018 0.000 2.338 358 D HA 0.258 4.897 4.640 -0.000 0.000 0.255 358 D C -0.589 175.708 176.300 -0.004 0.000 1.237 358 D CA 0.633 54.624 54.000 -0.014 0.000 0.883 358 D CB 0.065 40.854 40.800 -0.019 0.000 1.087 358 D HN 0.473 nan 8.370 nan 0.000 0.485 359 N N 1.597 120.301 118.700 0.007 0.000 2.405 359 N HA 0.458 5.198 4.740 -0.000 0.000 0.299 359 N C -0.327 175.217 175.510 0.057 0.000 1.075 359 N CA -0.646 52.416 53.050 0.020 0.000 0.884 359 N CB 1.993 40.493 38.487 0.021 0.000 1.194 359 N HN 0.248 nan 8.380 nan 0.000 0.491 360 I N 2.782 123.393 120.570 0.069 0.000 2.307 360 I HA 0.261 4.430 4.170 -0.000 0.000 0.289 360 I C -0.748 175.454 176.117 0.142 0.000 1.021 360 I CA -0.468 60.910 61.300 0.129 0.000 1.224 360 I CB 0.542 38.616 38.000 0.123 0.000 1.376 360 I HN 0.301 nan 8.210 nan 0.000 0.470 361 L N 7.032 128.372 121.223 0.196 0.000 2.313 361 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 361 L C -0.516 176.515 176.870 0.267 0.000 1.013 361 L CA -0.611 54.345 54.840 0.193 0.000 0.816 361 L CB 1.544 43.708 42.059 0.174 0.000 1.236 361 L HN 0.551 nan 8.230 nan 0.000 0.419 362 Q N 1.510 121.430 119.800 0.200 0.000 2.325 362 Q HA 0.300 4.640 4.340 -0.000 0.000 0.270 362 Q C 0.823 176.914 176.000 0.153 0.000 1.020 362 Q CA -0.431 55.491 55.803 0.199 0.000 0.785 362 Q CB 2.361 31.151 28.738 0.086 0.000 1.259 362 Q HN 0.858 nan 8.270 nan 0.000 0.452 363 G N 1.990 110.886 108.800 0.159 0.000 2.421 363 G HA2 0.206 4.166 3.960 -0.000 0.000 0.217 363 G HA3 0.206 4.166 3.960 -0.000 0.000 0.217 363 G C 0.726 175.676 174.900 0.083 0.000 1.143 363 G CA 0.566 45.728 45.100 0.105 0.000 0.784 363 G HN 0.955 nan 8.290 nan 0.000 0.541 364 G N -0.597 108.250 108.800 0.079 0.000 2.693 364 G HA2 0.285 4.245 3.960 -0.000 0.000 0.226 364 G HA3 0.285 4.245 3.960 -0.000 0.000 0.226 364 G C 0.449 175.374 174.900 0.040 0.000 1.354 364 G CA 0.010 45.138 45.100 0.047 0.000 0.873 364 G HN 1.418 nan 8.290 nan 0.000 0.562 365 A N -0.679 122.155 122.820 0.024 0.000 2.387 365 A HA 0.867 5.187 4.320 -0.000 0.000 0.251 365 A C 1.890 179.485 177.584 0.019 0.000 1.113 365 A CA 2.074 54.121 52.037 0.018 0.000 0.794 365 A CB -0.281 18.724 19.000 0.008 0.000 1.069 365 A HN 3.055 nan 8.150 nan 0.000 0.506 366 G N -0.332 108.476 108.800 0.012 0.000 2.795 366 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.664 366 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.664 366 G C -0.709 174.192 174.900 0.002 0.000 1.381 366 G CA -0.242 44.864 45.100 0.010 0.000 0.853 366 G HN 1.078 nan 8.290 nan 0.000 0.545 367 N N 2.094 120.791 118.700 -0.004 0.000 2.500 367 N HA 0.370 5.110 4.740 -0.000 0.000 0.236 367 N C -0.764 174.731 175.510 -0.025 0.000 1.022 367 N CA -0.238 52.800 53.050 -0.019 0.000 0.935 367 N CB 1.062 39.540 38.487 -0.016 0.000 1.147 367 N HN 0.535 nan 8.380 nan 0.000 0.512 368 D N 0.546 120.918 120.400 -0.047 0.000 2.228 368 D HA 0.352 4.991 4.640 -0.000 0.000 0.247 368 D C -0.098 176.145 176.300 -0.095 0.000 0.995 368 D CA -0.426 53.547 54.000 -0.046 0.000 0.903 368 D CB 2.574 43.359 40.800 -0.024 0.000 1.205 368 D HN -0.005 nan 8.370 nan 0.000 0.459 369 V N 2.221 122.104 119.914 -0.053 0.000 2.357 369 V HA 0.271 4.390 4.120 -0.000 0.000 0.284 369 V C -0.387 175.697 176.094 -0.018 0.000 1.018 369 V CA -0.656 61.611 62.300 -0.054 0.000 0.841 369 V CB 1.199 33.018 31.823 -0.007 0.000 0.991 369 V HN 0.281 nan 8.190 nan 0.000 0.437 370 L N 5.441 126.633 121.223 -0.052 0.000 2.322 370 L HA 0.533 4.872 4.340 -0.000 0.000 0.281 370 L C -0.829 176.111 176.870 0.117 0.000 1.014 370 L CA -0.374 54.498 54.840 0.053 0.000 0.815 370 L CB 1.433 43.539 42.059 0.079 0.000 1.247 370 L HN 0.662 nan 8.230 nan 0.000 0.421 371 Y N 1.680 121.975 120.300 -0.008 0.000 2.402 371 Y HA 0.506 5.056 4.550 -0.000 0.000 0.325 371 Y C 0.950 176.830 175.900 -0.034 0.000 1.009 371 Y CA -0.604 57.461 58.100 -0.057 0.000 1.278 371 Y CB 1.755 40.196 38.460 -0.032 0.000 1.105 371 Y HN 0.666 nan 8.280 nan 0.000 0.476 372 G N 3.147 111.694 108.800 -0.423 0.000 2.422 372 G HA2 0.256 4.215 3.960 -0.000 0.000 0.218 372 G HA3 0.256 4.215 3.960 -0.000 0.000 0.218 372 G C 0.911 175.576 174.900 -0.392 0.000 1.140 372 G CA 0.629 45.556 45.100 -0.290 0.000 0.775 372 G HN 1.403 nan 8.290 nan 0.000 0.545 373 G N -0.272 107.983 108.800 -0.907 0.000 2.601 373 G HA2 0.219 4.179 3.960 -0.000 0.000 0.252 373 G HA3 0.219 4.179 3.960 -0.000 0.000 0.252 373 G C 0.532 175.326 174.900 -0.177 0.000 1.294 373 G CA 0.263 45.055 45.100 -0.514 0.000 0.912 373 G HN 1.461 nan 8.290 nan 0.000 0.574 374 A N -0.524 122.275 122.820 -0.035 0.000 2.386 374 A HA 0.821 5.141 4.320 -0.000 0.000 0.246 374 A C 1.736 179.312 177.584 -0.013 0.000 1.089 374 A CA 2.004 54.044 52.037 0.004 0.000 0.790 374 A CB -0.128 18.893 19.000 0.034 0.000 1.042 374 A HN 3.012 nan 8.150 nan 0.000 0.497 375 G N -1.678 107.117 108.800 -0.008 0.000 2.746 375 G HA2 0.433 4.392 3.960 -0.000 0.000 0.685 375 G HA3 0.433 4.392 3.960 -0.000 0.000 0.685 375 G C -0.027 174.847 174.900 -0.042 0.000 1.350 375 G CA -0.183 44.903 45.100 -0.024 0.000 0.837 375 G HN 2.275 nan 8.290 nan 0.000 0.564 376 A N 1.155 123.937 122.820 -0.064 0.000 2.391 376 A HA 0.604 4.923 4.320 -0.000 0.000 0.316 376 A C 0.161 177.724 177.584 -0.035 0.000 1.381 376 A CA -0.123 51.857 52.037 -0.095 0.000 0.998 376 A CB 0.100 18.992 19.000 -0.179 0.000 1.147 376 A HN 0.587 nan 8.150 nan 0.000 0.545 377 D N 1.375 121.774 120.400 -0.003 0.000 2.268 377 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 377 D C -0.420 175.934 176.300 0.091 0.000 1.008 377 D CA 0.214 54.237 54.000 0.038 0.000 0.939 377 D CB 1.717 42.530 40.800 0.022 0.000 1.170 377 D HN 0.351 nan 8.370 nan 0.000 0.468 378 T N 1.311 115.930 114.554 0.108 0.000 2.815 378 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 378 T C -0.057 174.696 174.700 0.088 0.000 1.000 378 T CA -0.586 61.580 62.100 0.109 0.000 0.958 378 T CB 0.626 69.569 68.868 0.124 0.000 0.944 378 T HN 0.084 nan 8.240 nan 0.000 0.442 379 L N 3.683 124.898 121.223 -0.013 0.000 2.333 379 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 379 L C -1.229 175.620 176.870 -0.035 0.000 1.004 379 L CA -1.088 53.822 54.840 0.117 0.000 0.820 379 L CB 1.248 43.463 42.059 0.260 0.000 1.247 379 L HN 0.632 nan 8.230 nan 0.000 0.416 380 Y N 0.996 121.462 120.300 0.276 0.000 2.345 380 Y HA 0.325 4.874 4.550 -0.000 0.000 0.331 380 Y C 1.164 177.256 175.900 0.319 0.000 0.959 380 Y CA -0.576 57.679 58.100 0.260 0.000 1.204 380 Y CB 1.972 40.519 38.460 0.145 0.000 1.135 380 Y HN 0.712 nan 8.280 nan 0.000 0.477 381 G N 1.889 111.023 108.800 0.557 0.000 2.422 381 G HA2 0.283 4.243 3.960 -0.000 0.000 0.218 381 G HA3 0.283 4.243 3.960 -0.000 0.000 0.218 381 G C 0.875 175.891 174.900 0.194 0.000 1.140 381 G CA 0.573 45.865 45.100 0.319 0.000 0.775 381 G HN 1.148 nan 8.290 nan 0.000 0.545 382 G N -0.808 108.128 108.800 0.227 0.000 2.741 382 G HA2 0.316 4.276 3.960 -0.000 0.000 0.222 382 G HA3 0.316 4.276 3.960 -0.000 0.000 0.222 382 G C 0.315 175.270 174.900 0.092 0.000 1.364 382 G CA -0.134 45.050 45.100 0.140 0.000 0.866 382 G HN 1.419 nan 8.290 nan 0.000 0.555 383 A N -0.486 122.368 122.820 0.057 0.000 2.448 383 A HA 0.875 5.195 4.320 -0.000 0.000 0.239 383 A C 1.731 179.327 177.584 0.020 0.000 1.080 383 A CA 2.142 54.199 52.037 0.033 0.000 0.779 383 A CB -0.057 18.956 19.000 0.021 0.000 1.026 383 A HN 3.027 nan 8.150 nan 0.000 0.499 384 G N 0.303 109.106 108.800 0.006 0.000 2.592 384 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.684 384 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.684 384 G C -0.598 174.289 174.900 -0.021 0.000 1.291 384 G CA -0.441 44.656 45.100 -0.006 0.000 0.891 384 G HN 1.043 nan 8.290 nan 0.000 0.544 385 R N 1.186 121.669 120.500 -0.028 0.000 2.287 385 R HA 0.388 4.728 4.340 -0.000 0.000 0.327 385 R C -0.931 175.333 176.300 -0.061 0.000 1.109 385 R CA -0.660 55.416 56.100 -0.041 0.000 1.013 385 R CB 0.714 30.998 30.300 -0.026 0.000 1.126 385 R HN 0.470 nan 8.270 nan 0.000 0.503 386 D N 1.728 122.067 120.400 -0.101 0.000 2.228 386 D HA 0.292 4.931 4.640 -0.000 0.000 0.247 386 D C -0.237 175.893 176.300 -0.283 0.000 0.995 386 D CA -0.251 53.616 54.000 -0.221 0.000 0.903 386 D CB 2.368 42.982 40.800 -0.311 0.000 1.205 386 D HN 0.237 nan 8.370 nan 0.000 0.459 387 T N 1.165 115.504 114.554 -0.359 0.000 2.841 387 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 387 T C -0.486 174.024 174.700 -0.316 0.000 0.991 387 T CA -0.553 61.438 62.100 -0.181 0.000 0.966 387 T CB 0.385 69.242 68.868 -0.018 0.000 0.962 387 T HN 0.084 nan 8.240 nan 0.000 0.438 388 F N 2.235 122.324 119.950 0.232 0.000 2.385 388 F HA 0.519 5.045 4.527 -0.000 0.000 0.360 388 F C 0.214 176.123 175.800 0.181 0.000 1.122 388 F CA -1.038 57.082 58.000 0.201 0.000 1.090 388 F CB 0.875 40.062 39.000 0.312 0.000 1.150 388 F HN 0.179 nan 8.300 nan 0.000 0.472 389 V N 4.146 124.135 119.914 0.125 0.000 2.472 389 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 389 V C -0.846 175.172 176.094 -0.127 0.000 1.037 389 V CA -1.011 61.381 62.300 0.154 0.000 0.908 389 V CB 1.140 33.099 31.823 0.227 0.000 0.985 389 V HN 0.506 nan 8.190 nan 0.000 0.454 390 Y N 1.910 122.408 120.300 0.330 0.000 2.338 390 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 390 Y C 0.990 177.043 175.900 0.256 0.000 0.968 390 Y CA -0.538 57.757 58.100 0.326 0.000 1.123 390 Y CB 2.272 41.017 38.460 0.475 0.000 1.165 390 Y HN 0.664 nan 8.280 nan 0.000 0.452 391 G N 0.821 109.812 108.800 0.318 0.000 2.921 391 G HA2 0.323 4.283 3.960 -0.000 0.000 0.213 391 G HA3 0.323 4.283 3.960 -0.000 0.000 0.213 391 G C -0.040 174.782 174.900 -0.130 0.000 1.143 391 G CA 0.574 45.756 45.100 0.136 0.000 0.764 391 G HN 0.588 nan 8.290 nan 0.000 0.542 392 S N -2.775 112.864 115.700 -0.103 0.000 2.615 392 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 392 S C 1.073 175.775 174.600 0.171 0.000 1.146 392 S CA 0.487 58.546 58.200 -0.234 0.000 0.818 392 S CB 0.841 64.008 63.200 -0.056 0.000 1.111 392 S HN 0.493 nan 8.310 nan 0.000 0.465 393 G N 0.549 109.502 108.800 0.255 0.000 2.462 393 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 393 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 393 G C 0.976 176.144 174.900 0.446 0.000 1.121 393 G CA 0.715 46.121 45.100 0.510 0.000 0.758 393 G HN 0.633 nan 8.290 nan 0.000 0.559 394 Q N 0.597 120.563 119.800 0.277 0.000 2.488 394 Q HA -0.021 4.319 4.340 -0.000 0.000 0.211 394 Q C 1.657 177.767 176.000 0.184 0.000 0.967 394 Q CA 0.675 56.598 55.803 0.199 0.000 0.926 394 Q CB -0.114 28.707 28.738 0.139 0.000 0.992 394 Q HN 0.401 nan 8.270 nan 0.000 0.506 395 D N -0.237 120.325 120.400 0.270 0.000 2.219 395 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 395 D C 0.195 176.590 176.300 0.158 0.000 0.970 395 D CA 0.776 54.911 54.000 0.225 0.000 0.851 395 D CB 0.253 41.275 40.800 0.371 0.000 0.943 395 D HN -0.055 nan 8.370 nan 0.000 0.488 396 S N -0.089 115.653 115.700 0.071 0.000 2.680 396 S HA 0.147 4.617 4.470 -0.000 0.000 0.140 396 S C -0.409 173.987 174.600 -0.340 0.000 1.357 396 S CA -0.616 57.433 58.200 -0.252 0.000 1.201 396 S CB -0.241 62.591 63.200 -0.612 0.000 1.547 396 S HN 0.183 nan 8.310 nan 0.000 0.411 397 T N -0.203 114.297 114.554 -0.090 0.000 2.868 397 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 397 T C 1.701 176.384 174.700 -0.027 0.000 1.028 397 T CA -0.552 61.537 62.100 -0.018 0.000 1.059 397 T CB 0.987 69.886 68.868 0.053 0.000 0.991 397 T HN 0.134 nan 8.240 nan 0.000 0.531 398 V N 1.917 121.849 119.914 0.031 0.000 2.392 398 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 398 V C 2.991 179.167 176.094 0.137 0.000 1.059 398 V CA 2.284 64.633 62.300 0.082 0.000 1.051 398 V CB -1.528 30.381 31.823 0.142 0.000 0.658 398 V HN 1.091 nan 8.190 nan 0.000 0.455 399 A N -0.921 121.944 122.820 0.076 0.000 2.168 399 A HA 0.442 4.761 4.320 -0.000 0.000 0.215 399 A C 1.379 178.946 177.584 -0.029 0.000 1.152 399 A CA 1.190 53.252 52.037 0.042 0.000 0.716 399 A CB -0.213 18.808 19.000 0.035 0.000 0.794 399 A HN 0.856 nan 8.150 nan 0.000 0.465 400 A N -0.371 122.411 122.820 -0.063 0.000 3.464 400 A HA 0.501 4.820 4.320 -0.000 0.000 0.243 400 A C -0.323 177.134 177.584 -0.212 0.000 1.100 400 A CA -0.708 51.227 52.037 -0.170 0.000 0.957 400 A CB -0.644 18.302 19.000 -0.091 0.000 1.340 400 A HN 0.619 nan 8.150 nan 0.000 0.645 401 Y N -1.027 119.148 120.300 -0.209 0.000 2.301 401 Y HA 0.676 5.225 4.550 -0.000 0.000 0.328 401 Y C -0.132 175.587 175.900 -0.302 0.000 1.242 401 Y CA -1.403 56.498 58.100 -0.333 0.000 1.323 401 Y CB 0.187 38.352 38.460 -0.490 0.000 1.266 401 Y HN 0.291 nan 8.280 nan 0.000 0.527 402 D N 1.674 122.016 120.400 -0.097 0.000 2.399 402 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 402 D C -1.367 174.890 176.300 -0.072 0.000 1.133 402 D CA 0.334 54.313 54.000 -0.034 0.000 0.890 402 D CB 0.331 41.177 40.800 0.078 0.000 1.201 402 D HN 0.666 nan 8.370 nan 0.000 0.432 403 W N 1.306 122.600 121.300 -0.010 0.000 2.529 403 W HA 0.488 5.148 4.660 -0.000 0.000 0.321 403 W C -0.232 176.186 176.519 -0.168 0.000 1.047 403 W CA -0.673 56.633 57.345 -0.067 0.000 1.216 403 W CB 0.934 30.356 29.460 -0.064 0.000 1.357 403 W HN 0.080 nan 8.180 nan 0.000 0.489 404 I N 4.158 124.758 120.570 0.049 0.000 2.328 404 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 404 I C 0.793 176.837 176.117 -0.122 0.000 1.012 404 I CA -0.249 60.934 61.300 -0.195 0.000 1.195 404 I CB 1.439 39.163 38.000 -0.460 0.000 1.350 404 I HN 0.710 nan 8.210 nan 0.000 0.464 405 A N 4.345 126.984 122.820 -0.302 0.000 2.195 405 A HA 0.034 4.354 4.320 -0.000 0.000 0.210 405 A C 0.877 178.402 177.584 -0.098 0.000 1.165 405 A CA 0.482 52.342 52.037 -0.296 0.000 0.806 405 A CB -0.128 18.459 19.000 -0.688 0.000 0.847 405 A HN 0.780 nan 8.150 nan 0.000 0.482 406 D N -1.987 118.402 120.400 -0.018 0.000 2.760 406 D HA 0.139 4.779 4.640 -0.000 0.000 0.314 406 D C -0.279 176.130 176.300 0.182 0.000 1.464 406 D CA -0.669 53.413 54.000 0.138 0.000 0.797 406 D CB -1.176 39.768 40.800 0.240 0.000 1.149 406 D HN 0.066 nan 8.370 nan 0.000 0.455 407 F N 1.834 121.791 119.950 0.012 0.000 2.607 407 F HA 0.178 4.705 4.527 -0.000 0.000 0.374 407 F C 0.466 176.319 175.800 0.088 0.000 1.104 407 F CA 0.644 58.673 58.000 0.048 0.000 1.296 407 F CB 0.747 39.727 39.000 -0.033 0.000 1.085 407 F HN -0.054 nan 8.300 nan 0.000 0.584 408 Q N 5.980 125.513 119.800 -0.446 0.000 2.425 408 Q HA 0.155 4.495 4.340 -0.000 0.000 0.254 408 Q C -0.490 175.292 176.000 -0.365 0.000 1.032 408 Q CA -0.784 54.864 55.803 -0.259 0.000 0.798 408 Q CB 1.284 29.921 28.738 -0.168 0.000 1.210 408 Q HN 0.519 nan 8.270 nan 0.000 0.491 409 K N 0.859 121.223 120.400 -0.060 0.000 2.511 409 K HA -0.000 4.319 4.320 -0.000 0.000 0.280 409 K C 0.846 177.430 176.600 -0.027 0.000 1.008 409 K CA 1.439 57.760 56.287 0.056 0.000 1.050 409 K CB 0.044 32.597 32.500 0.090 0.000 0.889 409 K HN 0.839 nan 8.250 nan 0.000 0.484 410 G N 3.473 112.272 108.800 -0.003 0.000 2.179 410 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 410 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 410 G C 0.611 175.488 174.900 -0.039 0.000 0.977 410 G CA 0.514 45.606 45.100 -0.013 0.000 0.641 410 G HN 0.655 nan 8.290 nan 0.000 0.533 411 I N -0.664 119.848 120.570 -0.097 0.000 3.878 411 I HA 0.218 4.388 4.170 -0.000 0.000 0.273 411 I C 0.543 176.585 176.117 -0.125 0.000 1.165 411 I CA -0.174 61.068 61.300 -0.097 0.000 1.360 411 I CB 0.147 38.087 38.000 -0.099 0.000 1.539 411 I HN -0.058 nan 8.210 nan 0.000 0.447 412 D N 2.354 122.581 120.400 -0.289 0.000 2.383 412 D HA 0.328 4.968 4.640 -0.000 0.000 0.248 412 D C -0.256 176.044 176.300 -0.001 0.000 1.170 412 D CA 0.167 54.021 54.000 -0.243 0.000 0.977 412 D CB 1.026 41.528 40.800 -0.497 0.000 1.120 412 D HN -0.115 nan 8.370 nan 0.000 0.481 413 K N 0.575 121.136 120.400 0.268 0.000 2.426 413 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 413 K C -0.580 176.394 176.600 0.623 0.000 0.941 413 K CA -0.650 55.881 56.287 0.406 0.000 0.808 413 K CB 2.204 34.842 32.500 0.230 0.000 1.265 413 K HN 0.335 nan 8.250 nan 0.000 0.432 414 I N 1.486 122.382 120.570 0.545 0.000 2.362 414 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 414 I C -0.265 176.085 176.117 0.388 0.000 0.994 414 I CA -0.648 60.953 61.300 0.502 0.000 1.158 414 I CB 1.596 39.792 38.000 0.326 0.000 1.315 414 I HN 0.352 nan 8.210 nan 0.000 0.451 415 D N 7.778 128.423 120.400 0.408 0.000 2.359 415 D HA 0.308 4.948 4.640 -0.000 0.000 0.230 415 D C 0.056 176.572 176.300 0.360 0.000 1.118 415 D CA -0.142 54.049 54.000 0.319 0.000 0.844 415 D CB 1.340 42.292 40.800 0.254 0.000 1.059 415 D HN 0.468 nan 8.370 nan 0.000 0.493 416 L N 3.020 124.413 121.223 0.284 0.000 3.066 416 L HA 0.054 4.394 4.340 -0.000 0.000 0.265 416 L C 2.033 179.079 176.870 0.294 0.000 1.232 416 L CA -0.155 54.877 54.840 0.319 0.000 1.031 416 L CB 0.234 42.354 42.059 0.101 0.000 1.379 416 L HN 0.288 nan 8.230 nan 0.000 0.563 417 S N 0.219 116.040 115.700 0.203 0.000 2.419 417 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 417 S C 2.094 176.757 174.600 0.106 0.000 1.016 417 S CA 0.864 59.144 58.200 0.133 0.000 0.974 417 S CB -0.108 63.153 63.200 0.102 0.000 0.786 417 S HN 0.391 nan 8.310 nan 0.000 0.492 418 A N 0.706 123.579 122.820 0.088 0.000 2.125 418 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 418 A C 1.605 179.104 177.584 -0.141 0.000 1.156 418 A CA 0.871 52.880 52.037 -0.047 0.000 0.671 418 A CB -1.001 17.934 19.000 -0.109 0.000 0.794 418 A HN 0.578 nan 8.150 nan 0.000 0.459 419 F N -0.343 119.587 119.950 -0.034 0.000 2.748 419 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 419 F C 2.250 178.012 175.800 -0.063 0.000 1.154 419 F CA 0.541 58.496 58.000 -0.075 0.000 1.446 419 F CB -0.120 38.791 39.000 -0.148 0.000 1.112 419 F HN 0.132 nan 8.300 nan 0.000 0.584 420 R N 0.804 121.359 120.500 0.092 0.000 2.105 420 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 420 R C 1.912 178.226 176.300 0.022 0.000 1.135 420 R CA 1.558 57.685 56.100 0.044 0.000 0.967 420 R CB -0.719 29.600 30.300 0.032 0.000 0.861 420 R HN 0.389 nan 8.270 nan 0.000 0.442 421 N N 1.519 120.222 118.700 0.005 0.000 2.503 421 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 421 N C 0.497 176.006 175.510 -0.000 0.000 1.048 421 N CA 1.580 54.626 53.050 -0.007 0.000 0.905 421 N CB -0.248 38.222 38.487 -0.027 0.000 0.951 421 N HN 0.560 nan 8.380 nan 0.000 0.446 422 E N -2.084 118.123 120.200 0.013 0.000 2.812 422 E HA 0.393 4.743 4.350 -0.000 0.000 0.211 422 E C -0.124 176.482 176.600 0.011 0.000 0.986 422 E CA -0.601 55.808 56.400 0.015 0.000 1.119 422 E CB -0.020 29.696 29.700 0.027 0.000 1.046 422 E HN 0.219 nan 8.360 nan 0.000 0.474 423 G N 1.758 110.563 108.800 0.008 0.000 3.226 423 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.685 423 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.685 423 G C -0.960 173.937 174.900 -0.005 0.000 1.207 423 G CA -0.759 44.339 45.100 -0.003 0.000 0.877 423 G HN 0.234 nan 8.290 nan 0.000 0.585 424 Q N 0.797 120.589 119.800 -0.012 0.000 2.364 424 Q HA 0.493 4.833 4.340 -0.000 0.000 0.267 424 Q C 0.875 176.834 176.000 -0.068 0.000 0.999 424 Q CA -0.433 55.355 55.803 -0.025 0.000 0.886 424 Q CB 0.443 29.170 28.738 -0.018 0.000 1.243 424 Q HN 0.596 nan 8.270 nan 0.000 0.415 425 L N 2.751 123.905 121.223 -0.116 0.000 2.456 425 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 425 L C -0.109 176.604 176.870 -0.261 0.000 1.189 425 L CA -0.187 54.527 54.840 -0.210 0.000 0.846 425 L CB 0.927 42.800 42.059 -0.311 0.000 1.111 425 L HN 0.651 nan 8.230 nan 0.000 0.475 426 S N 1.861 117.434 115.700 -0.212 0.000 2.549 426 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 426 S C -0.607 173.876 174.600 -0.195 0.000 1.115 426 S CA -0.638 57.465 58.200 -0.162 0.000 1.059 426 S CB 1.252 64.435 63.200 -0.029 0.000 1.046 426 S HN 0.189 nan 8.310 nan 0.000 0.506 427 F N 2.180 122.147 119.950 0.027 0.000 2.420 427 F HA 0.449 4.975 4.527 -0.000 0.000 0.352 427 F C 0.541 176.348 175.800 0.011 0.000 1.108 427 F CA -0.771 57.242 58.000 0.021 0.000 1.162 427 F CB 0.905 39.912 39.000 0.013 0.000 1.118 427 F HN 0.374 nan 8.300 nan 0.000 0.510 428 V N 1.811 121.833 119.914 0.180 0.000 2.667 428 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 428 V C 0.364 176.462 176.094 0.006 0.000 1.048 428 V CA -0.766 61.568 62.300 0.056 0.000 0.928 428 V CB 1.943 33.754 31.823 -0.020 0.000 1.004 428 V HN 0.681 nan 8.190 nan 0.000 0.444 429 Q N 2.583 122.369 119.800 -0.023 0.000 2.061 429 Q HA 0.038 4.378 4.340 -0.000 0.000 0.195 429 Q C 0.872 176.828 176.000 -0.073 0.000 0.967 429 Q CA 2.108 57.891 55.803 -0.034 0.000 0.829 429 Q CB -0.046 28.677 28.738 -0.024 0.000 0.900 429 Q HN 1.147 nan 8.270 nan 0.000 0.450 430 D N -1.603 118.732 120.400 -0.109 0.000 2.497 430 D HA 0.042 4.682 4.640 -0.000 0.000 0.256 430 D C -0.070 176.110 176.300 -0.200 0.000 1.273 430 D CA -0.126 53.796 54.000 -0.130 0.000 0.812 430 D CB 0.096 40.853 40.800 -0.071 0.000 1.190 430 D HN 0.200 nan 8.370 nan 0.000 0.524 431 Q N -0.308 119.343 119.800 -0.248 0.000 2.386 431 Q HA 0.391 4.731 4.340 -0.000 0.000 0.274 431 Q C -1.518 174.326 176.000 -0.261 0.000 1.011 431 Q CA -0.894 54.757 55.803 -0.255 0.000 0.867 431 Q CB 0.931 29.601 28.738 -0.113 0.000 1.409 431 Q HN -0.054 nan 8.270 nan 0.000 0.395 432 F N 1.151 121.068 119.950 -0.055 0.000 2.382 432 F HA 0.244 4.770 4.527 -0.000 0.000 0.331 432 F C 1.868 177.658 175.800 -0.017 0.000 1.121 432 F CA 0.389 58.370 58.000 -0.030 0.000 1.183 432 F CB 1.679 40.633 39.000 -0.077 0.000 1.207 432 F HN 0.851 nan 8.300 nan 0.000 0.555 433 T N -2.216 112.481 114.554 0.238 0.000 3.044 433 T HA 0.313 4.662 4.350 -0.000 0.000 0.255 433 T C 1.509 176.281 174.700 0.120 0.000 1.073 433 T CA 0.537 62.716 62.100 0.132 0.000 1.125 433 T CB 0.233 69.162 68.868 0.103 0.000 0.908 433 T HN 1.069 nan 8.240 nan 0.000 0.480 434 G N 1.463 110.364 108.800 0.169 0.000 2.232 434 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.226 434 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.226 434 G C 0.946 175.939 174.900 0.156 0.000 0.996 434 G CA 0.326 45.522 45.100 0.159 0.000 0.626 434 G HN 0.524 nan 8.290 nan 0.000 0.509 435 K N 0.775 121.239 120.400 0.107 0.000 2.209 435 K HA 0.330 4.650 4.320 -0.000 0.000 0.204 435 K C 1.581 178.165 176.600 -0.026 0.000 1.048 435 K CA 0.926 57.238 56.287 0.043 0.000 0.940 435 K CB -0.226 32.297 32.500 0.039 0.000 0.729 435 K HN 1.660 nan 8.250 nan 0.000 0.451 436 G N 0.607 109.373 108.800 -0.058 0.000 2.756 436 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.678 436 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.678 436 G C -0.913 173.878 174.900 -0.180 0.000 1.349 436 G CA -0.496 44.404 45.100 -0.332 0.000 0.847 436 G HN 0.145 nan 8.290 nan 0.000 0.548 437 Q N -0.929 118.729 119.800 -0.235 0.000 2.451 437 Q HA -0.161 4.178 4.340 -0.000 0.000 0.305 437 Q C 0.224 176.157 176.000 -0.112 0.000 1.345 437 Q CA 2.314 58.020 55.803 -0.162 0.000 0.854 437 Q CB -1.464 27.212 28.738 -0.104 0.000 1.162 437 Q HN 0.885 nan 8.270 nan 0.000 0.440 438 E N -0.793 119.372 120.200 -0.058 0.000 2.288 438 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 438 E C -0.574 176.129 176.600 0.171 0.000 0.885 438 E CA -0.865 55.592 56.400 0.095 0.000 0.767 438 E CB 2.221 32.119 29.700 0.331 0.000 1.220 438 E HN 0.003 nan 8.360 nan 0.000 0.427 439 V N 2.941 122.926 119.914 0.119 0.000 2.540 439 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 439 V C -0.401 175.840 176.094 0.245 0.000 1.035 439 V CA -0.734 61.653 62.300 0.146 0.000 0.873 439 V CB 1.663 33.446 31.823 -0.068 0.000 0.992 439 V HN 0.688 nan 8.190 nan 0.000 0.428 440 M N 5.389 125.144 119.600 0.258 0.000 2.393 440 M HA 0.637 5.117 4.480 -0.000 0.000 0.299 440 M C -2.124 174.277 176.300 0.169 0.000 1.103 440 M CA -0.611 54.760 55.300 0.118 0.000 0.910 440 M CB 2.012 34.499 32.600 -0.189 0.000 1.659 440 M HN 0.555 nan 8.290 nan 0.000 0.445 441 L N 4.058 125.346 121.223 0.108 0.000 2.282 441 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 441 L C -0.527 176.406 176.870 0.106 0.000 1.033 441 L CA -0.336 54.551 54.840 0.079 0.000 0.807 441 L CB 1.706 43.784 42.059 0.031 0.000 1.209 441 L HN 0.695 nan 8.230 nan 0.000 0.423 442 Q N 4.114 124.001 119.800 0.145 0.000 2.327 442 Q HA 0.192 4.531 4.340 -0.000 0.000 0.270 442 Q C -1.485 174.633 176.000 0.196 0.000 1.022 442 Q CA -0.582 55.325 55.803 0.173 0.000 0.773 442 Q CB 1.850 30.734 28.738 0.244 0.000 1.251 442 Q HN 0.682 nan 8.270 nan 0.000 0.457 443 W N 5.601 126.901 121.300 0.001 0.000 2.335 443 W HA 0.209 4.868 4.660 -0.000 0.000 0.306 443 W C -0.936 175.586 176.519 0.004 0.000 1.216 443 W CA -0.363 56.979 57.345 -0.006 0.000 1.237 443 W CB 1.128 30.583 29.460 -0.007 0.000 1.243 443 W HN 0.672 nan 8.180 nan 0.000 0.493 444 D N 5.175 125.186 120.400 -0.647 0.000 2.485 444 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 444 D C 0.989 176.636 176.300 -1.088 0.000 1.112 444 D CA 0.027 53.651 54.000 -0.628 0.000 0.911 444 D CB 1.286 41.868 40.800 -0.364 0.000 1.019 444 D HN 0.413 nan 8.370 nan 0.000 0.516 445 A N 3.673 125.944 122.820 -0.915 0.000 1.933 445 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 445 A C 2.121 179.508 177.584 -0.328 0.000 1.175 445 A CA 1.611 53.268 52.037 -0.633 0.000 0.628 445 A CB -0.494 18.455 19.000 -0.085 0.000 0.814 445 A HN 0.605 nan 8.150 nan 0.000 0.444 446 A N -0.223 122.447 122.820 -0.251 0.000 1.972 446 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 446 A C 1.792 179.288 177.584 -0.147 0.000 1.169 446 A CA 1.673 53.624 52.037 -0.143 0.000 0.635 446 A CB -0.341 18.596 19.000 -0.105 0.000 0.810 446 A HN 0.556 nan 8.150 nan 0.000 0.446 447 N N -1.206 117.359 118.700 -0.224 0.000 2.197 447 N HA 0.068 4.808 4.740 -0.000 0.000 0.201 447 N C -0.193 175.200 175.510 -0.195 0.000 1.148 447 N CA 0.778 53.730 53.050 -0.163 0.000 0.883 447 N CB 0.634 39.050 38.487 -0.118 0.000 1.012 447 N HN 0.209 nan 8.380 nan 0.000 0.507 448 S N 0.770 116.225 115.700 -0.408 0.000 3.749 448 S HA -0.131 4.339 4.470 -0.000 0.000 0.348 448 S C -0.258 174.195 174.600 -0.245 0.000 1.045 448 S CA 0.403 58.357 58.200 -0.409 0.000 1.051 448 S CB -1.148 62.098 63.200 0.077 0.000 0.898 448 S HN 0.265 nan 8.310 nan 0.000 0.472 449 I N 1.508 121.835 120.570 -0.406 0.000 2.474 449 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 449 I C 0.718 176.780 176.117 -0.091 0.000 1.005 449 I CA -0.210 61.030 61.300 -0.101 0.000 1.113 449 I CB 1.717 39.694 38.000 -0.038 0.000 1.289 449 I HN 0.036 nan 8.210 nan 0.000 0.436 450 T N 5.485 120.099 114.554 0.099 0.000 2.767 450 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 450 T C 0.156 174.774 174.700 -0.136 0.000 0.973 450 T CA -0.657 61.503 62.100 0.100 0.000 0.996 450 T CB 0.534 69.494 68.868 0.153 0.000 0.927 450 T HN 0.320 nan 8.240 nan 0.000 0.456 451 N N 3.177 121.763 118.700 -0.189 0.000 2.426 451 N HA 0.267 5.007 4.740 -0.000 0.000 0.257 451 N C -0.773 174.451 175.510 -0.477 0.000 1.002 451 N CA -0.451 52.310 53.050 -0.483 0.000 0.942 451 N CB 1.599 39.752 38.487 -0.556 0.000 1.112 451 N HN 0.576 nan 8.380 nan 0.000 0.499 452 L N 3.274 124.176 121.223 -0.536 0.000 2.261 452 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 452 L C -1.023 175.634 176.870 -0.354 0.000 1.059 452 L CA -0.702 53.947 54.840 -0.318 0.000 0.816 452 L CB 0.332 42.240 42.059 -0.251 0.000 1.191 452 L HN 0.449 nan 8.230 nan 0.000 0.431 453 W N 6.221 127.549 121.300 0.045 0.000 2.478 453 W HA 0.573 5.233 4.660 -0.000 0.000 0.318 453 W C -0.648 176.006 176.519 0.225 0.000 1.062 453 W CA -0.505 56.931 57.345 0.152 0.000 1.210 453 W CB 1.552 31.176 29.460 0.273 0.000 1.325 453 W HN 0.297 nan 8.180 nan 0.000 0.496 454 L N 4.106 125.575 121.223 0.411 0.000 2.372 454 L HA 0.376 4.715 4.340 -0.000 0.000 0.274 454 L C -0.602 176.248 176.870 -0.034 0.000 0.988 454 L CA -0.757 54.124 54.840 0.069 0.000 0.833 454 L CB 1.090 42.907 42.059 -0.404 0.000 1.236 454 L HN 0.523 nan 8.230 nan 0.000 0.410 455 H N 5.147 124.010 119.070 -0.345 0.000 2.761 455 H HA 0.221 4.777 4.556 -0.000 0.000 0.284 455 H C -0.753 174.379 175.328 -0.327 0.000 1.105 455 H CA -0.431 55.325 56.048 -0.488 0.000 1.352 455 H CB 0.969 30.177 29.762 -0.924 0.000 1.423 455 H HN 0.679 nan 8.280 nan 0.000 0.464 456 E N 3.249 123.199 120.200 -0.416 0.000 2.313 456 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 456 E C -0.551 175.875 176.600 -0.290 0.000 1.038 456 E CA -0.871 55.305 56.400 -0.373 0.000 0.863 456 E CB 0.966 30.404 29.700 -0.436 0.000 1.060 456 E HN 0.756 nan 8.360 nan 0.000 0.402 457 A N 2.346 125.077 122.820 -0.147 0.000 2.546 457 A HA 0.365 4.685 4.320 -0.000 0.000 0.243 457 A C 1.085 178.700 177.584 0.050 0.000 1.063 457 A CA 0.808 52.791 52.037 -0.090 0.000 0.757 457 A CB -0.547 18.427 19.000 -0.043 0.000 0.991 457 A HN 0.955 nan 8.150 nan 0.000 0.503 458 G N 1.682 110.480 108.800 -0.002 0.000 2.157 458 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 458 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 458 G C 0.101 174.990 174.900 -0.019 0.000 0.979 458 G CA 0.418 45.521 45.100 0.004 0.000 0.650 458 G HN 1.061 nan 8.290 nan 0.000 0.529 459 H N 0.768 119.808 119.070 -0.051 0.000 2.488 459 H HA 0.407 4.963 4.556 -0.000 0.000 0.322 459 H C 1.654 177.057 175.328 0.125 0.000 1.078 459 H CA 0.218 56.286 56.048 0.033 0.000 1.260 459 H CB 1.706 31.501 29.762 0.055 0.000 1.425 459 H HN 0.318 nan 8.280 nan 0.000 0.471 460 S N 2.309 118.097 115.700 0.146 0.000 2.428 460 S HA -0.079 4.390 4.470 -0.000 0.000 0.230 460 S C 0.982 175.633 174.600 0.085 0.000 1.014 460 S CA 0.393 58.658 58.200 0.108 0.000 0.957 460 S CB 0.081 63.304 63.200 0.038 0.000 0.784 460 S HN 0.562 nan 8.310 nan 0.000 0.499 461 S N 0.236 115.995 115.700 0.099 0.000 2.677 461 S HA 0.704 5.173 4.470 -0.000 0.000 0.304 461 S C -0.601 174.006 174.600 0.012 0.000 1.108 461 S CA -0.944 57.251 58.200 -0.007 0.000 0.944 461 S CB 1.557 64.763 63.200 0.009 0.000 1.127 461 S HN 0.122 nan 8.310 nan 0.000 0.511 462 V N 2.456 122.284 119.914 -0.144 0.000 2.387 462 V HA 0.227 4.347 4.120 -0.000 0.000 0.260 462 V C -0.174 175.980 176.094 0.100 0.000 1.054 462 V CA -0.042 62.197 62.300 -0.102 0.000 0.967 462 V CB 0.063 31.718 31.823 -0.279 0.000 1.036 462 V HN 0.906 nan 8.190 nan 0.000 0.481 463 D N 3.048 123.531 120.400 0.138 0.000 2.433 463 D HA 0.147 4.787 4.640 -0.000 0.000 0.211 463 D C -0.080 176.332 176.300 0.186 0.000 1.114 463 D CA 0.355 54.458 54.000 0.171 0.000 0.837 463 D CB 0.754 41.685 40.800 0.217 0.000 0.984 463 D HN 0.487 nan 8.370 nan 0.000 0.505 464 F N 1.776 121.739 119.950 0.023 0.000 2.467 464 F HA 0.493 5.020 4.527 -0.001 0.000 0.336 464 F C -1.337 174.413 175.800 -0.084 0.000 1.123 464 F CA -1.124 56.850 58.000 -0.043 0.000 0.964 464 F CB 1.349 40.275 39.000 -0.124 0.000 1.136 464 F HN -0.283 nan 8.300 nan 0.000 0.447 465 L N 7.192 127.998 121.223 -0.694 0.000 2.464 465 L HA 0.745 5.084 4.340 -0.000 0.000 0.266 465 L C -1.935 174.367 176.870 -0.947 0.000 0.965 465 L CA -0.586 53.757 54.840 -0.827 0.000 0.833 465 L CB 2.125 43.637 42.059 -0.912 0.000 1.296 465 L HN 0.381 nan 8.230 nan 0.000 0.405 466 V N 5.162 124.564 119.914 -0.854 0.000 2.444 466 V HA 0.599 4.718 4.120 -0.000 0.000 0.294 466 V C -0.170 175.499 176.094 -0.708 0.000 1.022 466 V CA -0.621 61.261 62.300 -0.697 0.000 0.850 466 V CB 1.783 33.246 31.823 -0.599 0.000 0.992 466 V HN 0.710 nan 8.190 nan 0.000 0.426 467 R N 4.849 124.878 120.500 -0.786 0.000 2.368 467 R HA 0.704 5.044 4.340 -0.000 0.000 0.302 467 R C -1.074 175.000 176.300 -0.377 0.000 1.002 467 R CA -0.486 55.114 56.100 -0.833 0.000 0.929 467 R CB 1.653 31.008 30.300 -1.576 0.000 1.073 467 R HN 0.581 nan 8.270 nan 0.000 0.464 468 I N 2.505 122.967 120.570 -0.180 0.000 2.418 468 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 468 I C -0.121 176.090 176.117 0.156 0.000 1.008 468 I CA -1.049 60.233 61.300 -0.031 0.000 1.104 468 I CB 2.251 40.127 38.000 -0.207 0.000 1.264 468 I HN 0.258 nan 8.210 nan 0.000 0.438 469 V N 6.348 126.390 119.914 0.214 0.000 2.341 469 V HA 0.625 4.744 4.120 -0.000 0.000 0.248 469 V C 0.805 177.005 176.094 0.177 0.000 1.107 469 V CA 0.272 62.673 62.300 0.170 0.000 1.069 469 V CB -0.905 30.950 31.823 0.054 0.000 1.177 469 V HN 1.096 nan 8.190 nan 0.000 0.492 470 G N 4.283 113.230 108.800 0.245 0.000 2.347 470 G HA2 0.015 3.974 3.960 -0.000 0.000 0.341 470 G HA3 0.015 3.974 3.960 -0.000 0.000 0.341 470 G C -1.144 173.967 174.900 0.352 0.000 1.287 470 G CA -0.961 44.316 45.100 0.296 0.000 0.984 470 G HN 0.440 nan 8.290 nan 0.000 0.526 471 Q N -0.512 119.407 119.800 0.199 0.000 2.259 471 Q HA 0.637 4.977 4.340 -0.000 0.000 0.246 471 Q C 0.133 176.208 176.000 0.126 0.000 0.920 471 Q CA 0.091 55.899 55.803 0.008 0.000 0.895 471 Q CB 1.761 30.340 28.738 -0.266 0.000 1.220 471 Q HN 1.316 nan 8.270 nan 0.000 0.439 472 A N 0.754 123.603 122.820 0.048 0.000 2.486 472 A HA 0.805 5.125 4.320 -0.000 0.000 0.300 472 A C -1.439 176.155 177.584 0.017 0.000 1.048 472 A CA -0.513 51.580 52.037 0.093 0.000 0.696 472 A CB 1.666 20.565 19.000 -0.168 0.000 1.278 472 A HN 0.717 nan 8.150 nan 0.000 0.405 473 A N 0.335 123.187 122.820 0.054 0.000 2.299 473 A HA 0.610 4.930 4.320 -0.000 0.000 0.332 473 A C 0.909 178.445 177.584 -0.081 0.000 1.131 473 A CA -0.008 52.009 52.037 -0.034 0.000 0.844 473 A CB 0.922 19.903 19.000 -0.032 0.000 1.251 473 A HN 1.043 nan 8.150 nan 0.000 0.486 474 Q N 0.664 120.342 119.800 -0.204 0.000 2.135 474 Q HA -0.183 4.156 4.340 -0.000 0.000 0.204 474 Q C 1.608 177.369 176.000 -0.399 0.000 0.981 474 Q CA 2.376 57.895 55.803 -0.473 0.000 0.856 474 Q CB -0.185 28.165 28.738 -0.647 0.000 0.902 474 Q HN 0.915 nan 8.270 nan 0.000 0.425 475 S N -0.316 115.267 115.700 -0.196 0.000 2.603 475 S HA -0.052 4.417 4.470 -0.000 0.000 0.229 475 S C 0.713 175.334 174.600 0.035 0.000 0.972 475 S CA 0.734 58.889 58.200 -0.075 0.000 0.935 475 S CB 0.138 63.310 63.200 -0.046 0.000 0.769 475 S HN 0.349 nan 8.310 nan 0.000 0.536 476 D N 1.136 121.584 120.400 0.080 0.000 2.348 476 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 476 D C 0.149 176.608 176.300 0.265 0.000 0.998 476 D CA 0.270 54.404 54.000 0.224 0.000 0.873 476 D CB 0.131 41.170 40.800 0.399 0.000 0.925 476 D HN 0.384 nan 8.370 nan 0.000 0.524 477 I N 1.893 122.590 120.570 0.211 0.000 2.331 477 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 477 I C 0.461 176.785 176.117 0.346 0.000 0.998 477 I CA -0.700 60.785 61.300 0.309 0.000 1.267 477 I CB 1.052 39.316 38.000 0.440 0.000 1.386 477 I HN -0.249 nan 8.210 nan 0.000 0.476 478 I N 7.194 127.930 120.570 0.277 0.000 2.301 478 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 478 I C 0.519 176.744 176.117 0.181 0.000 1.046 478 I CA -0.484 60.951 61.300 0.224 0.000 1.282 478 I CB 0.942 39.055 38.000 0.188 0.000 1.409 478 I HN 0.401 nan 8.210 nan 0.000 0.484 479 V N 0.000 120.000 119.914 0.143 0.000 2.409 479 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 479 V CA 0.000 62.315 62.300 0.026 0.000 1.235 479 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 479 V HN 0.000 nan 8.190 nan 0.000 0.556