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 1aqv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.183 177.300 -0.195 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.106 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 2 P HA 0.122 nan 4.420 nan 0.000 0.249 2 P C -1.446 175.634 177.300 -0.367 0.000 1.229 2 P CA 0.353 63.231 63.100 -0.370 0.000 0.788 2 P CB 0.610 32.069 31.700 -0.401 0.000 1.072 3 Y N -1.094 119.174 120.300 -0.052 0.000 2.352 3 Y HA 0.469 nan 4.550 nan 0.000 0.326 3 Y C -1.111 174.692 175.900 -0.162 0.000 1.166 3 Y CA -1.646 56.348 58.100 -0.178 0.000 1.182 3 Y CB 1.587 40.067 38.460 0.033 0.000 1.216 3 Y HN -0.458 7.576 8.280 -0.285 0.075 0.474 4 T N 2.512 116.923 114.554 -0.238 0.000 2.993 4 T HA 0.531 nan 4.350 nan 0.000 0.312 4 T C -2.098 172.517 174.700 -0.142 0.000 1.115 4 T CA 0.053 62.095 62.100 -0.098 0.000 1.027 4 T CB 2.883 71.682 68.868 -0.115 0.000 1.116 4 T HN 0.160 7.963 8.240 -0.728 0.000 0.464 5 V N 5.084 125.073 119.914 0.125 0.000 2.495 5 V HA 0.792 nan 4.120 nan 0.000 0.298 5 V C -1.808 174.368 176.094 0.135 0.000 1.031 5 V CA -1.300 61.107 62.300 0.178 0.000 0.871 5 V CB 2.485 34.450 31.823 0.237 0.000 0.988 5 V HN 0.859 9.181 8.190 0.221 0.000 0.432 6 V N 6.681 126.652 119.914 0.096 0.000 2.444 6 V HA 0.843 nan 4.120 nan 0.000 0.294 6 V C -1.999 174.168 176.094 0.122 0.000 1.022 6 V CA -1.660 60.685 62.300 0.074 0.000 0.850 6 V CB 0.750 32.588 31.823 0.025 0.000 0.992 6 V HN 0.498 8.739 8.190 0.085 0.000 0.426 7 Y N 6.304 126.531 120.300 -0.122 0.000 2.741 7 Y HA 0.243 nan 4.550 nan 0.000 0.339 7 Y C -2.406 173.353 175.900 -0.235 0.000 1.226 7 Y CA -0.949 57.026 58.100 -0.208 0.000 1.072 7 Y CB 4.570 43.009 38.460 -0.034 0.000 1.331 7 Y HN 0.062 8.389 8.280 0.079 0.000 0.453 8 F N 1.236 120.764 119.950 -0.702 0.000 2.435 8 F HA 0.187 nan 4.527 nan 0.000 0.316 8 F C -0.362 175.224 175.800 -0.355 0.000 1.220 8 F CA -1.559 56.114 58.000 -0.545 0.000 1.241 8 F CB -0.540 38.045 39.000 -0.692 0.000 1.234 8 F HN 0.133 7.517 8.300 -1.527 0.000 0.569 9 P HA 0.043 nan 4.420 nan 0.000 0.218 9 P C -2.107 175.198 177.300 0.008 0.000 1.793 9 P CA -0.142 62.973 63.100 0.024 0.000 0.941 9 P CB -1.502 30.215 31.700 0.030 0.000 1.919 10 V N -4.811 115.109 119.914 0.011 0.000 3.167 10 V HA 0.630 nan 4.120 nan 0.000 0.310 10 V C -0.470 175.732 176.094 0.179 0.000 1.207 10 V CA -2.947 59.379 62.300 0.043 0.000 1.059 10 V CB 3.905 35.734 31.823 0.009 0.000 1.079 10 V HN -0.395 7.728 8.190 -0.002 0.066 0.446 11 R N 0.785 121.367 120.500 0.135 0.000 2.080 11 R HA 0.111 nan 4.340 nan 0.000 0.222 11 R C 1.629 178.101 176.300 0.287 0.000 1.107 11 R CA 1.831 58.030 56.100 0.165 0.000 0.980 11 R CB 0.552 30.855 30.300 0.005 0.000 0.879 11 R HN 0.523 8.829 8.270 0.061 0.000 0.439 12 G N -1.526 107.442 108.800 0.280 0.000 2.651 12 G HA2 -0.481 nan 3.960 nan 0.000 0.387 12 G HA3 -0.481 nan 3.960 nan 0.000 0.387 12 G C 0.875 175.892 174.900 0.195 0.000 1.291 12 G CA 1.420 46.713 45.100 0.321 0.000 0.958 12 G HN 0.213 8.623 8.290 0.201 0.000 0.549 13 R N 1.436 122.021 120.500 0.141 0.000 2.323 13 R HA 0.060 nan 4.340 nan 0.000 0.198 13 R C 0.634 176.795 176.300 -0.231 0.000 0.988 13 R CA 1.320 57.389 56.100 -0.051 0.000 1.041 13 R CB 0.012 30.286 30.300 -0.044 0.000 0.926 13 R HN -0.226 8.241 8.270 0.329 0.000 0.476 14 C N -1.689 117.439 119.300 -0.287 0.000 3.070 14 C HA 0.321 nan 4.460 nan 0.000 0.280 14 C C 0.510 175.457 174.990 -0.072 0.000 1.264 14 C CA -0.095 58.753 59.018 -0.283 0.000 1.690 14 C CB -0.599 26.909 27.740 -0.386 0.000 2.049 14 C HN 0.077 8.145 8.230 -0.151 0.071 0.636 15 A N 0.645 123.491 122.820 0.043 0.000 1.902 15 A HA -0.273 nan 4.320 nan 0.000 0.217 15 A C 1.062 178.704 177.584 0.096 0.000 1.181 15 A CA 3.618 55.754 52.037 0.165 0.000 0.623 15 A CB -0.779 18.351 19.000 0.216 0.000 0.818 15 A HN -0.166 8.012 8.150 0.048 0.000 0.443 16 A N -2.341 120.485 122.820 0.010 0.000 1.968 16 A HA -0.175 nan 4.320 nan 0.000 0.217 16 A C 1.652 179.132 177.584 -0.175 0.000 1.169 16 A CA 2.685 54.709 52.037 -0.021 0.000 0.638 16 A CB -0.886 18.119 19.000 0.008 0.000 0.812 16 A HN 0.313 8.462 8.150 -0.002 0.000 0.446 17 L N -5.140 115.924 121.223 -0.265 0.000 2.240 17 L HA -0.120 nan 4.340 nan 0.000 0.211 17 L C 1.910 178.411 176.870 -0.616 0.000 1.106 17 L CA 2.617 57.189 54.840 -0.447 0.000 0.793 17 L CB -0.774 40.991 42.059 -0.489 0.000 0.927 17 L HN -0.860 7.239 8.230 -0.219 0.000 0.446 18 R N -0.197 119.996 120.500 -0.513 0.000 2.115 18 R HA -0.270 nan 4.340 nan 0.000 0.226 18 R C 2.558 178.347 176.300 -0.850 0.000 1.100 18 R CA 3.409 59.071 56.100 -0.729 0.000 0.980 18 R CB -0.173 30.043 30.300 -0.139 0.000 0.875 18 R HN -0.308 7.760 8.270 -0.308 0.017 0.445 19 M N -0.414 118.877 119.600 -0.515 0.000 2.254 19 M HA -0.299 nan 4.480 nan 0.000 0.265 19 M C 2.024 177.931 176.300 -0.654 0.000 1.066 19 M CA 4.108 59.141 55.300 -0.446 0.000 1.123 19 M CB 0.033 32.610 32.600 -0.038 0.000 1.388 19 M HN -0.275 7.841 8.290 -0.289 0.000 0.425 20 L N 0.292 120.966 121.223 -0.916 0.000 2.093 20 L HA -0.288 nan 4.340 nan 0.000 0.208 20 L C 1.675 178.069 176.870 -0.793 0.000 1.085 20 L CA 3.208 57.236 54.840 -1.353 0.000 0.755 20 L CB -0.123 41.303 42.059 -1.055 0.000 0.904 20 L HN -0.363 7.338 8.230 -0.716 0.098 0.435 21 L N -2.325 118.461 121.223 -0.728 0.000 2.072 21 L HA -0.380 nan 4.340 nan 0.000 0.205 21 L C 1.894 178.607 176.870 -0.262 0.000 1.079 21 L CA 3.008 57.520 54.840 -0.547 0.000 0.752 21 L CB -0.448 41.076 42.059 -0.893 0.000 0.906 21 L HN -0.177 7.553 8.230 -0.835 0.000 0.436 22 A N -1.138 121.485 122.820 -0.328 0.000 1.930 22 A HA -0.320 nan 4.320 nan 0.000 0.217 22 A C 2.361 179.907 177.584 -0.064 0.000 1.175 22 A CA 3.191 55.173 52.037 -0.091 0.000 0.627 22 A CB -0.907 17.869 19.000 -0.373 0.000 0.815 22 A HN 0.257 8.030 8.150 -0.629 0.000 0.443 23 D N -2.430 117.887 120.400 -0.138 0.000 2.277 23 D HA -0.110 nan 4.640 nan 0.000 0.208 23 D C 1.473 177.769 176.300 -0.007 0.000 0.962 23 D CA 1.968 55.961 54.000 -0.013 0.000 0.865 23 D CB 0.368 41.234 40.800 0.110 0.000 0.939 23 D HN -0.059 8.138 8.370 -0.287 0.000 0.510 24 Q N -2.929 116.827 119.800 -0.072 0.000 2.360 24 Q HA 0.054 nan 4.340 nan 0.000 0.202 24 Q C 0.796 176.800 176.000 0.007 0.000 0.915 24 Q CA -0.862 54.920 55.803 -0.035 0.000 0.943 24 Q CB 0.417 29.105 28.738 -0.084 0.000 1.064 24 Q HN -0.646 7.396 8.270 -0.156 0.134 0.511 25 G N -0.168 108.649 108.800 0.028 0.000 2.176 25 G HA2 -0.474 nan 3.960 nan 0.000 0.252 25 G HA3 -0.474 nan 3.960 nan 0.000 0.252 25 G C -0.525 174.432 174.900 0.096 0.000 1.024 25 G CA 0.367 45.504 45.100 0.062 0.000 0.755 25 G HN -0.392 7.722 8.290 0.016 0.186 0.507 26 Q N 0.517 120.394 119.800 0.129 0.000 2.222 26 Q HA 0.312 nan 4.340 nan 0.000 0.252 26 Q C -0.908 175.303 176.000 0.351 0.000 0.926 26 Q CA -1.321 54.612 55.803 0.217 0.000 0.899 26 Q CB 2.026 30.900 28.738 0.227 0.000 1.250 26 Q HN -0.119 8.185 8.270 0.091 0.021 0.441 27 S N 0.798 116.697 115.700 0.332 0.000 2.690 27 S HA 0.228 nan 4.470 nan 0.000 0.291 27 S C -1.583 173.331 174.600 0.523 0.000 1.138 27 S CA -0.611 57.770 58.200 0.300 0.000 1.013 27 S CB 1.572 64.827 63.200 0.092 0.000 1.053 27 S HN 0.106 8.578 8.310 0.271 0.000 0.539 28 W N -3.118 118.246 121.300 0.107 0.000 3.005 28 W HA 0.338 nan 4.660 nan 0.000 0.343 28 W C -2.153 174.409 176.519 0.070 0.000 1.243 28 W CA -0.933 56.489 57.345 0.128 0.000 1.186 28 W CB 1.611 31.164 29.460 0.155 0.000 1.453 28 W HN -0.300 7.811 8.180 -0.116 0.000 0.575 29 K N 1.028 121.562 120.400 0.224 0.000 2.203 29 K HA 0.357 nan 4.320 nan 0.000 0.251 29 K C -1.055 175.661 176.600 0.193 0.000 0.944 29 K CA -2.070 54.259 56.287 0.069 0.000 0.829 29 K CB 2.892 35.417 32.500 0.041 0.000 1.125 29 K HN 0.192 8.635 8.250 0.322 0.000 0.430 30 E N 2.050 122.319 120.200 0.115 0.000 2.195 30 E HA 0.441 nan 4.350 nan 0.000 0.271 30 E C -1.094 175.568 176.600 0.104 0.000 0.923 30 E CA -1.054 55.456 56.400 0.182 0.000 0.790 30 E CB 1.912 31.721 29.700 0.182 0.000 1.155 30 E HN 0.234 8.608 8.360 0.024 0.000 0.402 31 E N 3.185 123.447 120.200 0.103 0.000 2.218 31 E HA 0.361 nan 4.350 nan 0.000 0.263 31 E C -1.866 174.771 176.600 0.062 0.000 0.879 31 E CA -1.513 54.924 56.400 0.062 0.000 0.762 31 E CB 2.306 32.032 29.700 0.043 0.000 1.166 31 E HN 0.610 9.049 8.360 0.130 0.000 0.415 32 V N 2.665 122.608 119.914 0.048 0.000 2.532 32 V HA 0.576 nan 4.120 nan 0.000 0.295 32 V C -0.756 175.343 176.094 0.008 0.000 1.041 32 V CA -1.102 61.218 62.300 0.033 0.000 0.926 32 V CB 1.150 33.001 31.823 0.046 0.000 0.992 32 V HN 0.361 8.577 8.190 0.044 0.000 0.457 33 V N 7.194 127.079 119.914 -0.048 0.000 2.448 33 V HA 0.293 nan 4.120 nan 0.000 0.295 33 V C -0.334 175.793 176.094 0.056 0.000 1.025 33 V CA -1.083 61.196 62.300 -0.035 0.000 0.859 33 V CB 1.588 33.278 31.823 -0.222 0.000 0.988 33 V HN 0.505 8.636 8.190 -0.098 0.000 0.431 34 T N 3.669 118.298 114.554 0.125 0.000 2.881 34 T HA 0.177 nan 4.350 nan 0.000 0.278 34 T C 0.926 175.780 174.700 0.258 0.000 0.982 34 T CA -1.363 60.833 62.100 0.160 0.000 0.989 34 T CB 1.776 70.707 68.868 0.106 0.000 1.058 34 T HN -0.236 8.072 8.240 0.113 0.000 0.529 35 V N 0.171 120.212 119.914 0.212 0.000 2.809 35 V HA -0.104 nan 4.120 nan 0.000 0.256 35 V C 2.087 178.317 176.094 0.226 0.000 1.080 35 V CA 2.535 64.974 62.300 0.232 0.000 1.102 35 V CB -0.626 31.246 31.823 0.082 0.000 0.705 35 V HN 0.375 8.649 8.190 0.140 0.000 0.475 36 E N -1.490 118.806 120.200 0.160 0.000 2.112 36 E HA -0.199 nan 4.350 nan 0.000 0.190 36 E C 1.800 178.481 176.600 0.135 0.000 0.979 36 E CA 2.916 59.388 56.400 0.121 0.000 0.814 36 E CB -0.107 29.641 29.700 0.080 0.000 0.762 36 E HN 0.407 8.815 8.360 0.139 0.035 0.460 37 T N 1.248 115.902 114.554 0.167 0.000 2.985 37 T HA -0.098 nan 4.350 nan 0.000 0.266 37 T C 0.789 175.626 174.700 0.227 0.000 1.076 37 T CA 3.930 66.125 62.100 0.158 0.000 1.135 37 T CB -0.479 68.480 68.868 0.152 0.000 0.890 37 T HN -0.504 7.751 8.240 0.174 0.088 0.480 38 W N 1.246 122.605 121.300 0.099 0.000 2.476 38 W HA -0.253 nan 4.660 nan 0.000 0.281 38 W C 1.076 177.652 176.519 0.094 0.000 1.230 38 W CA 1.709 59.130 57.345 0.128 0.000 1.287 38 W CB 0.748 30.389 29.460 0.301 0.000 1.108 38 W HN -0.330 7.991 8.180 0.446 0.127 0.567 39 Q N -1.950 117.939 119.800 0.149 0.000 2.488 39 Q HA -0.228 nan 4.340 nan 0.000 0.211 39 Q C 0.858 176.834 176.000 -0.040 0.000 0.967 39 Q CA 2.390 58.208 55.803 0.024 0.000 0.926 39 Q CB -0.241 28.541 28.738 0.073 0.000 0.992 39 Q HN -0.551 7.868 8.270 0.249 0.000 0.506 40 E N -1.091 119.089 120.200 -0.033 0.000 2.511 40 E HA -0.104 nan 4.350 nan 0.000 0.196 40 E C 1.003 177.542 176.600 -0.103 0.000 1.066 40 E CA 0.067 56.441 56.400 -0.044 0.000 0.871 40 E CB 0.076 29.770 29.700 -0.010 0.000 0.863 40 E HN -0.681 7.508 8.360 0.010 0.178 0.520 41 G N -1.425 107.255 108.800 -0.198 0.000 2.413 41 G HA2 -0.490 nan 3.960 nan 0.000 0.259 41 G HA3 -0.490 nan 3.960 nan 0.000 0.259 41 G C 1.092 175.854 174.900 -0.230 0.000 1.003 41 G CA 1.949 46.892 45.100 -0.262 0.000 0.629 41 G HN 0.193 8.161 8.290 -0.239 0.178 0.548 42 S N 1.865 117.478 115.700 -0.145 0.000 2.399 42 S HA -0.186 nan 4.470 nan 0.000 0.231 42 S C 1.313 175.854 174.600 -0.098 0.000 1.022 42 S CA 4.019 62.158 58.200 -0.101 0.000 0.983 42 S CB -0.456 62.713 63.200 -0.052 0.000 0.803 42 S HN -0.317 7.976 8.310 -0.114 -0.051 0.480 43 L N -0.022 121.136 121.223 -0.109 0.000 2.209 43 L HA -0.139 nan 4.340 nan 0.000 0.207 43 L C 1.527 178.332 176.870 -0.108 0.000 1.094 43 L CA 2.226 57.052 54.840 -0.024 0.000 0.790 43 L CB -0.603 41.523 42.059 0.112 0.000 0.932 43 L HN -0.074 8.077 8.230 -0.133 0.000 0.447 44 K N 0.456 120.557 120.400 -0.498 0.000 2.097 44 K HA -0.293 nan 4.320 nan 0.000 0.205 44 K C 2.042 178.505 176.600 -0.228 0.000 1.050 44 K CA 3.032 58.925 56.287 -0.655 0.000 0.938 44 K CB -0.206 31.601 32.500 -1.155 0.000 0.718 44 K HN -0.013 7.883 8.250 -0.591 0.000 0.442 45 A N -1.728 120.972 122.820 -0.200 0.000 2.121 45 A HA -0.070 nan 4.320 nan 0.000 0.218 45 A C 1.101 178.640 177.584 -0.075 0.000 1.154 45 A CA 2.402 54.368 52.037 -0.118 0.000 0.679 45 A CB -0.635 18.302 19.000 -0.106 0.000 0.795 45 A HN -0.049 7.943 8.150 -0.246 0.011 0.458 46 S N -3.536 112.136 115.700 -0.045 0.000 2.548 46 S HA 0.038 nan 4.470 nan 0.000 0.215 46 S C -0.011 174.593 174.600 0.006 0.000 0.976 46 S CA 0.240 58.436 58.200 -0.007 0.000 0.908 46 S CB 0.986 64.205 63.200 0.031 0.000 0.781 46 S HN -0.424 7.684 8.310 -0.051 0.171 0.519 47 C N 2.863 122.166 119.300 0.005 0.000 2.536 47 C HA 0.100 nan 4.460 nan 0.000 0.396 47 C C 1.896 176.645 174.990 -0.401 0.000 1.279 47 C CA 1.250 60.211 59.018 -0.095 0.000 2.148 47 C CB 0.459 28.305 27.740 0.177 0.000 2.584 47 C HN -0.379 7.689 8.230 0.011 0.169 0.579 48 L N 5.379 126.016 121.223 -0.977 0.000 2.042 48 L HA -0.268 nan 4.340 nan 0.000 0.210 48 L C -0.339 176.127 176.870 -0.672 0.000 1.076 48 L CA 2.830 57.157 54.840 -0.855 0.000 0.749 48 L CB 0.224 41.596 42.059 -1.145 0.000 0.893 48 L HN 0.615 7.724 8.230 -1.869 0.000 0.432 49 Y N -5.654 114.477 120.300 -0.281 0.000 2.584 49 Y HA 0.103 nan 4.550 nan 0.000 0.254 49 Y C -0.083 175.815 175.900 -0.003 0.000 1.177 49 Y CA -0.922 57.123 58.100 -0.091 0.000 1.216 49 Y CB -0.243 38.194 38.460 -0.039 0.000 1.172 49 Y HN -0.508 7.521 8.280 -0.417 0.000 0.529 50 G N -1.025 107.835 108.800 0.100 0.000 2.160 50 G HA2 -0.369 nan 3.960 nan 0.000 0.251 50 G HA3 -0.369 nan 3.960 nan 0.000 0.251 50 G C -1.345 173.807 174.900 0.420 0.000 1.008 50 G CA 0.523 45.731 45.100 0.180 0.000 0.724 50 G HN -0.201 7.857 8.290 -0.046 0.204 0.514 51 Q N -3.011 117.039 119.800 0.417 0.000 2.544 51 Q HA 0.303 nan 4.340 nan 0.000 0.291 51 Q C -1.430 174.782 176.000 0.353 0.000 1.068 51 Q CA -1.276 54.784 55.803 0.430 0.000 0.785 51 Q CB 3.091 32.010 28.738 0.302 0.000 1.481 51 Q HN -0.377 8.042 8.270 0.307 0.036 0.430 52 L N -0.115 121.211 121.223 0.171 0.000 2.303 52 L HA 0.463 nan 4.340 nan 0.000 0.266 52 L C -1.320 175.701 176.870 0.251 0.000 1.011 52 L CA -3.184 51.742 54.840 0.144 0.000 0.818 52 L CB 0.081 42.019 42.059 -0.202 0.000 1.326 52 L HN 0.179 8.484 8.230 0.125 0.000 0.435 53 P HA 0.124 nan 4.420 nan 0.000 0.272 53 P C -2.209 175.125 177.300 0.058 0.000 1.230 53 P CA -0.548 62.574 63.100 0.036 0.000 0.788 53 P CB 0.974 32.525 31.700 -0.248 0.000 0.949 54 K N -1.019 119.378 120.400 -0.006 0.000 2.328 54 K HA 0.773 nan 4.320 nan 0.000 0.246 54 K C -2.139 174.426 176.600 -0.058 0.000 0.955 54 K CA -1.326 54.836 56.287 -0.209 0.000 0.817 54 K CB 4.053 36.447 32.500 -0.175 0.000 1.208 54 K HN 0.020 8.284 8.250 0.024 0.000 0.432 55 F N 2.758 122.529 119.950 -0.298 0.000 2.631 55 F HA 0.573 nan 4.527 nan 0.000 0.308 55 F C -2.855 172.860 175.800 -0.140 0.000 1.097 55 F CA -1.248 56.650 58.000 -0.171 0.000 0.952 55 F CB 4.459 43.359 39.000 -0.167 0.000 1.307 55 F HN 0.431 8.585 8.300 -0.243 0.000 0.450 56 Q N 2.462 121.778 119.800 -0.807 0.000 2.397 56 Q HA 0.568 nan 4.340 nan 0.000 0.275 56 Q C -2.648 172.984 176.000 -0.613 0.000 1.090 56 Q CA -0.912 54.602 55.803 -0.482 0.000 0.809 56 Q CB 4.675 33.241 28.738 -0.287 0.000 1.362 56 Q HN 0.362 7.833 8.270 -1.331 0.000 0.431 57 D N 1.494 121.803 120.400 -0.152 0.000 2.346 57 D HA 0.281 nan 4.640 nan 0.000 0.255 57 D C 0.145 176.440 176.300 -0.008 0.000 1.276 57 D CA -1.261 52.784 54.000 0.074 0.000 0.941 57 D CB 1.394 42.466 40.800 0.452 0.000 1.199 57 D HN 0.178 8.495 8.370 -0.088 0.000 0.537 58 G N 8.558 117.305 108.800 -0.088 0.000 2.556 58 G HA2 -0.497 nan 3.960 nan 0.000 0.283 58 G HA3 -0.497 nan 3.960 nan 0.000 0.283 58 G C -0.684 174.182 174.900 -0.058 0.000 1.177 58 G CA 1.365 46.422 45.100 -0.070 0.000 0.978 58 G HN 0.383 8.489 8.290 -0.140 0.099 0.554 59 D N 2.208 122.587 120.400 -0.036 0.000 2.340 59 D HA -0.026 nan 4.640 nan 0.000 0.220 59 D C -0.093 176.191 176.300 -0.028 0.000 1.039 59 D CA -0.281 53.700 54.000 -0.032 0.000 0.866 59 D CB -0.180 40.607 40.800 -0.021 0.000 0.913 59 D HN 0.288 8.642 8.370 -0.027 0.000 0.523 60 L N 1.399 122.607 121.223 -0.025 0.000 2.315 60 L HA 0.180 nan 4.340 nan 0.000 0.283 60 L C -1.649 175.196 176.870 -0.043 0.000 1.089 60 L CA -0.005 54.818 54.840 -0.029 0.000 0.833 60 L CB 0.968 43.006 42.059 -0.034 0.000 1.170 60 L HN -0.574 7.580 8.230 -0.019 0.065 0.442 61 T N 8.402 122.931 114.554 -0.040 0.000 2.824 61 T HA 0.614 nan 4.350 nan 0.000 0.280 61 T C -0.903 173.753 174.700 -0.073 0.000 0.995 61 T CA -0.161 61.892 62.100 -0.078 0.000 1.009 61 T CB 0.775 69.610 68.868 -0.054 0.000 0.955 61 T HN 0.179 8.406 8.240 -0.021 0.000 0.452 62 L N 4.956 126.097 121.223 -0.136 0.000 2.350 62 L HA 0.505 nan 4.340 nan 0.000 0.260 62 L C -1.933 174.762 176.870 -0.291 0.000 1.015 62 L CA -0.962 53.828 54.840 -0.082 0.000 0.821 62 L CB 4.332 46.383 42.059 -0.013 0.000 1.370 62 L HN 0.951 9.088 8.230 -0.154 0.000 0.416 63 Y N -1.949 118.404 120.300 0.088 0.000 2.662 63 Y HA 0.392 nan 4.550 nan 0.000 0.335 63 Y C -1.060 174.901 175.900 0.102 0.000 1.066 63 Y CA -1.352 56.820 58.100 0.121 0.000 1.116 63 Y CB 2.104 40.675 38.460 0.186 0.000 1.308 63 Y HN -0.257 8.172 8.280 0.248 0.000 0.502 64 Q N -2.639 117.314 119.800 0.255 0.000 2.913 64 Q HA -0.274 nan 4.340 nan 0.000 0.133 64 Q C 0.090 176.089 176.000 -0.001 0.000 1.532 64 Q CA 0.585 56.456 55.803 0.113 0.000 0.409 64 Q CB -0.711 28.090 28.738 0.105 0.000 0.617 64 Q HN 0.714 9.172 8.270 0.315 0.000 0.320 65 S N 4.668 120.345 115.700 -0.038 0.000 2.399 65 S HA -0.341 nan 4.470 nan 0.000 0.231 65 S C 1.365 175.885 174.600 -0.133 0.000 1.022 65 S CA 2.519 60.650 58.200 -0.116 0.000 0.983 65 S CB -0.068 63.066 63.200 -0.110 0.000 0.803 65 S HN 0.549 8.854 8.310 -0.009 0.000 0.480 66 N N 0.141 118.792 118.700 -0.082 0.000 2.409 66 N HA -0.071 nan 4.740 nan 0.000 0.179 66 N C 1.589 177.012 175.510 -0.145 0.000 1.032 66 N CA 2.893 55.888 53.050 -0.091 0.000 0.898 66 N CB -0.067 38.408 38.487 -0.020 0.000 0.971 66 N HN 0.234 8.586 8.380 -0.046 0.000 0.441 67 T N 3.943 118.434 114.554 -0.104 0.000 2.857 67 T HA -0.162 nan 4.350 nan 0.000 0.266 67 T C 1.489 176.085 174.700 -0.173 0.000 1.048 67 T CA 4.440 66.482 62.100 -0.097 0.000 1.139 67 T CB -0.396 68.461 68.868 -0.018 0.000 0.874 67 T HN -0.467 7.611 8.240 -0.067 0.122 0.455 68 I N 1.375 121.800 120.570 -0.242 0.000 2.315 68 I HA -0.452 nan 4.170 nan 0.000 0.248 68 I C 1.236 177.074 176.117 -0.464 0.000 1.117 68 I CA 4.534 65.586 61.300 -0.413 0.000 1.404 68 I CB -0.248 37.405 38.000 -0.579 0.000 1.071 68 I HN -0.379 7.625 8.210 -0.203 0.084 0.419 69 L N -1.264 119.699 121.223 -0.433 0.000 2.093 69 L HA -0.405 nan 4.340 nan 0.000 0.208 69 L C 2.256 178.626 176.870 -0.834 0.000 1.085 69 L CA 3.375 57.908 54.840 -0.512 0.000 0.755 69 L CB -0.607 41.252 42.059 -0.334 0.000 0.904 69 L HN -0.436 7.583 8.230 -0.353 0.000 0.435 70 R N -2.348 117.659 120.500 -0.822 0.000 2.148 70 R HA -0.320 nan 4.340 nan 0.000 0.223 70 R C 2.457 178.569 176.300 -0.312 0.000 1.088 70 R CA 3.354 58.940 56.100 -0.857 0.000 0.985 70 R CB -0.263 29.788 30.300 -0.416 0.000 0.880 70 R HN -0.288 7.640 8.270 -0.570 0.000 0.451 71 H N 1.652 120.536 119.070 -0.311 0.000 2.395 71 H HA -0.105 nan 4.556 nan 0.000 0.299 71 H C 1.827 177.057 175.328 -0.164 0.000 1.070 71 H CA 3.388 59.335 56.048 -0.169 0.000 1.356 71 H CB 0.067 29.736 29.762 -0.155 0.000 1.401 71 H HN -0.250 7.790 8.280 -0.201 0.119 0.524 72 L N -1.972 118.984 121.223 -0.445 0.000 2.240 72 L HA -0.228 nan 4.340 nan 0.000 0.211 72 L C 2.171 178.880 176.870 -0.269 0.000 1.106 72 L CA 2.248 56.826 54.840 -0.437 0.000 0.793 72 L CB -0.438 41.333 42.059 -0.481 0.000 0.927 72 L HN -0.193 7.795 8.230 -0.403 0.000 0.446 73 G N -1.104 107.545 108.800 -0.252 0.000 2.418 73 G HA2 -0.331 nan 3.960 nan 0.000 0.217 73 G HA3 -0.331 nan 3.960 nan 0.000 0.217 73 G C 1.156 176.132 174.900 0.126 0.000 1.158 73 G CA 2.047 47.123 45.100 -0.039 0.000 0.771 73 G HN 0.218 8.169 8.290 -0.404 0.097 0.545 74 R N 0.366 120.938 120.500 0.121 0.000 2.090 74 R HA -0.092 nan 4.340 nan 0.000 0.228 74 R C 2.554 178.853 176.300 -0.001 0.000 1.110 74 R CA 3.055 59.224 56.100 0.115 0.000 0.973 74 R CB 0.213 30.558 30.300 0.076 0.000 0.869 74 R HN -0.241 8.041 8.270 0.020 0.000 0.440 75 T N -4.159 110.326 114.554 -0.114 0.000 3.043 75 T HA 0.016 nan 4.350 nan 0.000 0.263 75 T C 1.047 175.720 174.700 -0.046 0.000 1.094 75 T CA 2.292 64.333 62.100 -0.098 0.000 1.127 75 T CB 0.018 68.772 68.868 -0.190 0.000 0.905 75 T HN -0.194 7.915 8.240 -0.218 0.000 0.490 76 L N -1.080 120.111 121.223 -0.053 0.000 2.693 76 L HA 0.339 nan 4.340 nan 0.000 0.235 76 L C 0.648 177.518 176.870 0.000 0.000 1.127 76 L CA -0.454 54.370 54.840 -0.027 0.000 0.914 76 L CB 0.679 42.702 42.059 -0.060 0.000 1.193 76 L HN 0.129 8.310 8.230 -0.081 0.000 0.502 77 G N -0.522 108.294 108.800 0.026 0.000 2.256 77 G HA2 -0.349 nan 3.960 nan 0.000 0.272 77 G HA3 -0.349 nan 3.960 nan 0.000 0.272 77 G C -0.265 174.668 174.900 0.055 0.000 1.076 77 G CA 0.679 45.807 45.100 0.047 0.000 0.882 77 G HN -0.454 7.804 8.290 0.028 0.049 0.497 78 L N -2.674 118.604 121.223 0.092 0.000 3.154 78 L HA 0.232 nan 4.340 nan 0.000 0.266 78 L C -1.239 175.728 176.870 0.162 0.000 1.300 78 L CA -0.473 54.416 54.840 0.083 0.000 1.028 78 L CB 0.123 42.236 42.059 0.089 0.000 1.412 78 L HN -0.077 8.111 8.230 0.110 0.107 0.564 79 Y N 0.249 120.602 120.300 0.089 0.000 2.719 79 Y HA 0.038 nan 4.550 nan 0.000 0.251 79 Y C -0.578 175.349 175.900 0.046 0.000 1.159 79 Y CA -2.043 56.135 58.100 0.129 0.000 1.166 79 Y CB 0.476 39.031 38.460 0.158 0.000 1.219 79 Y HN -0.290 8.065 8.280 0.233 0.065 0.551 80 G N -1.552 107.350 108.800 0.169 0.000 2.707 80 G HA2 -0.351 nan 3.960 nan 0.000 0.686 80 G HA3 -0.351 nan 3.960 nan 0.000 0.686 80 G C -0.575 174.369 174.900 0.074 0.000 1.315 80 G CA -0.281 44.880 45.100 0.101 0.000 0.832 80 G HN -0.588 7.764 8.290 0.105 0.000 0.573 81 K N 0.233 120.660 120.400 0.046 0.000 2.361 81 K HA 0.033 nan 4.320 nan 0.000 0.194 81 K C -0.797 175.816 176.600 0.023 0.000 1.032 81 K CA 0.777 57.083 56.287 0.031 0.000 1.048 81 K CB 0.812 33.327 32.500 0.025 0.000 0.842 81 K HN 0.369 8.967 8.250 0.043 -0.322 0.526 82 D N -3.420 116.994 120.400 0.024 0.000 2.759 82 D HA 0.041 nan 4.640 nan 0.000 0.321 82 D C -0.335 175.969 176.300 0.006 0.000 1.267 82 D CA -1.470 52.536 54.000 0.010 0.000 0.933 82 D CB 0.757 41.563 40.800 0.010 0.000 1.431 82 D HN -0.908 7.483 8.370 0.035 0.000 0.504 83 Q N -2.160 117.637 119.800 -0.005 0.000 2.230 83 Q HA -0.301 nan 4.340 nan 0.000 0.202 83 Q C 1.737 177.741 176.000 0.006 0.000 0.963 83 Q CA 3.000 58.796 55.803 -0.012 0.000 0.866 83 Q CB 0.072 28.800 28.738 -0.018 0.000 0.931 83 Q HN 0.314 8.580 8.270 -0.005 0.000 0.452 84 Q N 0.535 120.343 119.800 0.012 0.000 2.137 84 Q HA -0.237 nan 4.340 nan 0.000 0.198 84 Q C 2.145 178.163 176.000 0.030 0.000 0.960 84 Q CA 2.939 58.753 55.803 0.018 0.000 0.847 84 Q CB -0.367 28.379 28.738 0.013 0.000 0.915 84 Q HN -0.444 7.909 8.270 0.010 -0.077 0.448 85 E N -0.224 119.998 120.200 0.036 0.000 2.152 85 E HA -0.247 nan 4.350 nan 0.000 0.192 85 E C 2.087 178.739 176.600 0.087 0.000 0.983 85 E CA 2.453 58.882 56.400 0.048 0.000 0.818 85 E CB -0.157 29.570 29.700 0.046 0.000 0.758 85 E HN 0.171 8.877 8.360 0.031 -0.328 0.467 86 A N -1.190 121.697 122.820 0.111 0.000 1.972 86 A HA -0.198 nan 4.320 nan 0.000 0.219 86 A C 1.716 179.429 177.584 0.215 0.000 1.169 86 A CA 2.929 55.099 52.037 0.223 0.000 0.635 86 A CB -0.906 18.111 19.000 0.029 0.000 0.810 86 A HN -0.192 8.000 8.150 0.069 0.000 0.446 87 A N -1.940 120.946 122.820 0.109 0.000 1.970 87 A HA -0.173 nan 4.320 nan 0.000 0.216 87 A C 1.853 179.484 177.584 0.078 0.000 1.170 87 A CA 2.898 54.992 52.037 0.094 0.000 0.645 87 A CB -0.744 18.287 19.000 0.052 0.000 0.816 87 A HN -0.437 7.642 8.150 0.073 0.114 0.447 88 L N -2.214 119.042 121.223 0.054 0.000 2.217 88 L HA -0.248 nan 4.340 nan 0.000 0.211 88 L C 2.146 179.018 176.870 0.003 0.000 1.107 88 L CA 2.556 57.410 54.840 0.023 0.000 0.783 88 L CB -0.339 41.727 42.059 0.011 0.000 0.919 88 L HN -0.760 7.411 8.230 0.057 0.093 0.442 89 V N 0.364 120.280 119.914 0.003 0.000 2.515 89 V HA -0.495 nan 4.120 nan 0.000 0.250 89 V C 1.997 178.019 176.094 -0.120 0.000 1.058 89 V CA 4.542 66.761 62.300 -0.135 0.000 1.064 89 V CB -1.120 30.576 31.823 -0.211 0.000 0.675 89 V HN 0.287 8.414 8.190 0.057 0.097 0.461 90 D N -0.130 120.317 120.400 0.080 0.000 2.149 90 D HA -0.200 nan 4.640 nan 0.000 0.201 90 D C 2.030 178.380 176.300 0.084 0.000 0.972 90 D CA 3.464 57.554 54.000 0.150 0.000 0.835 90 D CB -0.234 40.696 40.800 0.216 0.000 0.966 90 D HN -0.460 7.910 8.370 0.146 0.087 0.476 91 M N 0.587 120.219 119.600 0.054 0.000 2.159 91 M HA -0.323 nan 4.480 nan 0.000 0.263 91 M C 2.043 178.367 176.300 0.041 0.000 1.063 91 M CA 3.905 59.227 55.300 0.038 0.000 1.110 91 M CB 0.110 32.720 32.600 0.017 0.000 1.374 91 M HN -0.363 7.880 8.290 0.054 0.080 0.411 92 V N -0.623 119.308 119.914 0.028 0.000 2.379 92 V HA -0.486 nan 4.120 nan 0.000 0.245 92 V C 1.624 177.770 176.094 0.086 0.000 1.044 92 V CA 4.536 66.882 62.300 0.077 0.000 1.036 92 V CB -1.066 30.762 31.823 0.010 0.000 0.664 92 V HN -0.193 7.988 8.190 -0.001 0.009 0.453 93 N N -0.943 117.764 118.700 0.011 0.000 2.244 93 N HA -0.323 nan 4.740 nan 0.000 0.183 93 N C 1.732 177.300 175.510 0.096 0.000 1.016 93 N CA 3.622 56.699 53.050 0.046 0.000 0.866 93 N CB 0.114 38.668 38.487 0.111 0.000 0.980 93 N HN -0.206 8.081 8.380 -0.031 0.075 0.430 94 D N -0.343 120.117 120.400 0.099 0.000 2.183 94 D HA -0.111 nan 4.640 nan 0.000 0.203 94 D C 2.259 178.623 176.300 0.107 0.000 0.969 94 D CA 3.019 57.075 54.000 0.093 0.000 0.842 94 D CB -0.428 40.417 40.800 0.076 0.000 0.957 94 D HN 0.169 8.579 8.370 0.090 0.014 0.484 95 G N -0.006 108.880 108.800 0.143 0.000 2.394 95 G HA2 -0.255 nan 3.960 nan 0.000 0.215 95 G HA3 -0.255 nan 3.960 nan 0.000 0.215 95 G C 1.282 176.373 174.900 0.320 0.000 1.165 95 G CA 1.913 47.138 45.100 0.207 0.000 0.784 95 G HN -0.501 7.771 8.290 0.138 0.101 0.535 96 V N 2.936 122.994 119.914 0.241 0.000 2.343 96 V HA -0.453 nan 4.120 nan 0.000 0.247 96 V C 1.859 178.000 176.094 0.079 0.000 1.051 96 V CA 3.796 66.128 62.300 0.052 0.000 1.036 96 V CB -0.597 31.182 31.823 -0.073 0.000 0.654 96 V HN 0.004 8.256 8.190 0.221 0.071 0.451 97 E N -1.211 119.044 120.200 0.092 0.000 2.150 97 E HA -0.338 nan 4.350 nan 0.000 0.193 97 E C 1.881 178.546 176.600 0.108 0.000 0.985 97 E CA 2.919 59.372 56.400 0.090 0.000 0.814 97 E CB -0.578 29.168 29.700 0.077 0.000 0.752 97 E HN 0.079 8.497 8.360 0.097 0.000 0.466 98 D N -0.353 120.116 120.400 0.115 0.000 2.144 98 D HA -0.207 nan 4.640 nan 0.000 0.200 98 D C 2.470 178.856 176.300 0.143 0.000 0.978 98 D CA 3.189 57.256 54.000 0.112 0.000 0.833 98 D CB -0.114 40.741 40.800 0.091 0.000 0.961 98 D HN -0.465 7.872 8.370 0.120 0.105 0.470 99 L N -0.604 120.717 121.223 0.163 0.000 2.240 99 L HA -0.111 nan 4.340 nan 0.000 0.211 99 L C 1.189 178.222 176.870 0.272 0.000 1.106 99 L CA 1.890 56.846 54.840 0.195 0.000 0.793 99 L CB 0.003 42.154 42.059 0.153 0.000 0.927 99 L HN -0.504 7.825 8.230 0.165 0.000 0.446 100 R N -0.192 120.436 120.500 0.213 0.000 2.148 100 R HA -0.315 nan 4.340 nan 0.000 0.227 100 R C 2.097 178.568 176.300 0.285 0.000 1.103 100 R CA 3.570 59.816 56.100 0.244 0.000 0.983 100 R CB -0.281 30.107 30.300 0.146 0.000 0.874 100 R HN 0.086 8.368 8.270 0.158 0.083 0.451 101 C N -2.090 117.341 119.300 0.218 0.000 2.450 101 C HA -0.164 nan 4.460 nan 0.000 0.279 101 C C 1.987 177.109 174.990 0.221 0.000 1.335 101 C CA 3.365 62.498 59.018 0.192 0.000 1.749 101 C CB -1.586 26.235 27.740 0.136 0.000 1.963 101 C HN 0.027 8.266 8.230 0.185 0.102 0.501 102 K N -0.045 120.521 120.400 0.277 0.000 2.116 102 K HA -0.256 nan 4.320 nan 0.000 0.203 102 K C 2.020 178.854 176.600 0.389 0.000 1.052 102 K CA 3.153 59.640 56.287 0.334 0.000 0.952 102 K CB -0.344 32.383 32.500 0.379 0.000 0.729 102 K HN -0.697 7.608 8.250 0.275 0.110 0.446 103 Y N 1.568 122.043 120.300 0.291 0.000 2.242 103 Y HA -0.364 nan 4.550 nan 0.000 0.291 103 Y C 1.579 177.481 175.900 0.003 0.000 1.137 103 Y CA 3.686 61.834 58.100 0.080 0.000 1.181 103 Y CB 0.138 38.692 38.460 0.156 0.000 0.989 103 Y HN -0.326 8.204 8.280 0.548 0.079 0.527 104 I N -1.759 118.909 120.570 0.164 0.000 2.439 104 I HA -0.581 nan 4.170 nan 0.000 0.251 104 I C 1.841 178.032 176.117 0.124 0.000 1.139 104 I CA 3.838 65.230 61.300 0.154 0.000 1.438 104 I CB -0.190 37.976 38.000 0.277 0.000 1.085 104 I HN 0.081 8.483 8.210 0.338 0.010 0.427 105 S N 0.495 116.251 115.700 0.094 0.000 2.406 105 S HA -0.207 nan 4.470 nan 0.000 0.228 105 S C 2.228 176.840 174.600 0.020 0.000 1.020 105 S CA 3.751 62.002 58.200 0.084 0.000 0.965 105 S CB -0.169 63.089 63.200 0.096 0.000 0.798 105 S HN -0.475 7.820 8.310 0.123 0.088 0.488 106 L N 3.079 124.252 121.223 -0.084 0.000 2.027 106 L HA -0.192 nan 4.340 nan 0.000 0.206 106 L C 1.551 178.335 176.870 -0.143 0.000 1.074 106 L CA 3.291 58.034 54.840 -0.161 0.000 0.745 106 L CB -0.125 41.671 42.059 -0.438 0.000 0.898 106 L HN -0.345 7.816 8.230 -0.096 0.011 0.433 107 I N -1.787 118.599 120.570 -0.306 0.000 2.226 107 I HA -0.430 nan 4.170 nan 0.000 0.245 107 I C 2.105 177.994 176.117 -0.380 0.000 1.100 107 I CA 3.060 64.109 61.300 -0.418 0.000 1.374 107 I CB -0.530 36.987 38.000 -0.805 0.000 1.057 107 I HN -0.166 7.787 8.210 -0.429 0.000 0.413 108 Y N -4.509 115.716 120.300 -0.125 0.000 2.449 108 Y HA -0.035 nan 4.550 nan 0.000 0.254 108 Y C 1.286 177.157 175.900 -0.048 0.000 1.140 108 Y CA 1.410 59.457 58.100 -0.089 0.000 1.272 108 Y CB 1.103 39.515 38.460 -0.080 0.000 1.114 108 Y HN -0.359 7.945 8.280 0.039 0.000 0.525 109 T N -7.033 107.580 114.554 0.099 0.000 3.080 109 T HA 0.132 nan 4.350 nan 0.000 0.280 109 T C 0.235 174.963 174.700 0.047 0.000 0.926 109 T CA 0.155 62.296 62.100 0.069 0.000 0.883 109 T CB 1.163 70.070 68.868 0.064 0.000 1.194 109 T HN -0.185 8.096 8.240 0.070 0.000 0.541 110 N N 0.424 119.149 118.700 0.041 0.000 2.261 110 N HA 0.218 nan 4.740 nan 0.000 0.241 110 N C -1.008 174.511 175.510 0.015 0.000 1.374 110 N CA -0.297 52.769 53.050 0.027 0.000 0.802 110 N CB 0.511 39.011 38.487 0.021 0.000 1.339 110 N HN -0.473 7.930 8.380 0.039 0.000 0.498 111 Y N 2.169 122.408 120.300 -0.102 0.000 2.165 111 Y HA -0.552 nan 4.550 nan 0.000 0.286 111 Y C 0.617 176.467 175.900 -0.084 0.000 1.155 111 Y CA 4.846 62.866 58.100 -0.132 0.000 1.164 111 Y CB 0.121 38.478 38.460 -0.172 0.000 0.978 111 Y HN -0.626 7.734 8.280 0.133 0.000 0.513 112 E N -2.633 117.597 120.200 0.050 0.000 2.152 112 E HA -0.243 nan 4.350 nan 0.000 0.192 112 E C 0.491 177.054 176.600 -0.063 0.000 0.983 112 E CA 2.477 58.873 56.400 -0.008 0.000 0.818 112 E CB -0.984 28.746 29.700 0.051 0.000 0.758 112 E HN 0.273 8.701 8.360 0.114 0.000 0.467 113 A N -3.073 119.720 122.820 -0.045 0.000 2.197 113 A HA 0.376 nan 4.320 nan 0.000 0.210 113 A C 0.962 178.522 177.584 -0.040 0.000 1.180 113 A CA 0.520 52.536 52.037 -0.035 0.000 0.846 113 A CB 0.672 19.666 19.000 -0.009 0.000 0.884 113 A HN -0.262 7.872 8.150 -0.026 0.000 0.487 114 G N -2.763 106.000 108.800 -0.061 0.000 3.324 114 G HA2 0.194 nan 3.960 nan 0.000 0.251 114 G HA3 0.194 nan 3.960 nan 0.000 0.251 114 G C 0.363 175.237 174.900 -0.042 0.000 1.072 114 G CA -0.139 44.945 45.100 -0.026 0.000 0.787 114 G HN 0.101 8.340 8.290 -0.085 0.000 0.537 115 K N 1.357 121.656 120.400 -0.168 0.000 2.148 115 K HA -0.213 nan 4.320 nan 0.000 0.204 115 K C 0.324 176.897 176.600 -0.046 0.000 1.050 115 K CA 3.205 59.362 56.287 -0.216 0.000 0.942 115 K CB -0.076 32.131 32.500 -0.488 0.000 0.724 115 K HN -0.646 7.429 8.250 -0.209 0.050 0.446 116 D N -2.886 117.494 120.400 -0.033 0.000 2.213 116 D HA -0.086 nan 4.640 nan 0.000 0.205 116 D C 1.645 177.969 176.300 0.039 0.000 0.961 116 D CA 3.381 57.385 54.000 0.006 0.000 0.853 116 D CB -0.394 40.400 40.800 -0.009 0.000 0.967 116 D HN 0.139 8.475 8.370 -0.056 0.000 0.496 117 D N -0.430 119.997 120.400 0.046 0.000 2.234 117 D HA -0.125 nan 4.640 nan 0.000 0.205 117 D C 1.626 177.968 176.300 0.070 0.000 0.962 117 D CA 2.825 56.853 54.000 0.047 0.000 0.855 117 D CB 0.120 40.943 40.800 0.039 0.000 0.951 117 D HN -0.043 8.347 8.370 0.034 0.000 0.500 118 Y N 1.210 121.510 120.300 -0.001 0.000 2.263 118 Y HA -0.313 nan 4.550 nan 0.000 0.292 118 Y C 1.528 177.462 175.900 0.057 0.000 1.130 118 Y CA 3.534 61.653 58.100 0.030 0.000 1.179 118 Y CB 0.408 38.879 38.460 0.018 0.000 0.998 118 Y HN -0.462 7.826 8.280 0.197 0.109 0.532 119 V N -2.126 117.931 119.914 0.239 0.000 2.871 119 V HA -0.325 nan 4.120 nan 0.000 0.256 119 V C 2.141 178.282 176.094 0.077 0.000 1.082 119 V CA 2.917 65.331 62.300 0.189 0.000 1.105 119 V CB -1.075 30.849 31.823 0.168 0.000 0.713 119 V HN -0.207 8.114 8.190 0.217 0.000 0.473 120 K N 0.882 121.307 120.400 0.041 0.000 2.217 120 K HA -0.182 nan 4.320 nan 0.000 0.202 120 K C 0.866 177.462 176.600 -0.007 0.000 1.051 120 K CA 2.145 58.444 56.287 0.020 0.000 0.952 120 K CB -0.005 32.504 32.500 0.015 0.000 0.736 120 K HN -0.370 7.785 8.250 0.052 0.125 0.453 121 A N -3.145 119.643 122.820 -0.054 0.000 2.267 121 A HA 0.239 nan 4.320 nan 0.000 0.213 121 A C 1.114 178.632 177.584 -0.110 0.000 1.192 121 A CA 0.795 52.781 52.037 -0.084 0.000 0.851 121 A CB 0.036 18.965 19.000 -0.118 0.000 0.881 121 A HN -0.592 7.493 8.150 -0.071 0.022 0.494 122 L N 0.781 121.936 121.223 -0.113 0.000 2.013 122 L HA -0.190 nan 4.340 nan 0.000 0.212 122 L C -1.466 175.399 176.870 -0.008 0.000 1.073 122 L CA 4.173 58.958 54.840 -0.091 0.000 0.753 122 L CB -2.256 39.814 42.059 0.018 0.000 0.890 122 L HN -0.798 7.212 8.230 -0.085 0.170 0.432 123 P HA -0.186 nan 4.420 nan 0.000 0.216 123 P C 1.957 179.352 177.300 0.160 0.000 1.150 123 P CA 2.950 66.198 63.100 0.245 0.000 0.837 123 P CB -1.093 30.758 31.700 0.252 0.000 0.786 124 G N -2.496 106.336 108.800 0.054 0.000 2.422 124 G HA2 -0.243 nan 3.960 nan 0.000 0.218 124 G HA3 -0.243 nan 3.960 nan 0.000 0.218 124 G C 1.081 175.950 174.900 -0.052 0.000 1.146 124 G CA 1.663 46.767 45.100 0.007 0.000 0.769 124 G HN -0.350 7.948 8.290 0.031 0.011 0.547 125 Q N -1.011 118.744 119.800 -0.075 0.000 2.378 125 Q HA -0.048 nan 4.340 nan 0.000 0.205 125 Q C 1.526 177.469 176.000 -0.095 0.000 0.954 125 Q CA 1.144 56.892 55.803 -0.092 0.000 0.901 125 Q CB 0.151 28.831 28.738 -0.097 0.000 0.981 125 Q HN -0.508 7.606 8.270 -0.069 0.115 0.483 126 L N -2.995 118.125 121.223 -0.171 0.000 2.513 126 L HA 0.121 nan 4.340 nan 0.000 0.222 126 L C 1.527 178.120 176.870 -0.461 0.000 1.096 126 L CA 0.621 55.290 54.840 -0.285 0.000 0.857 126 L CB 0.220 41.924 42.059 -0.591 0.000 1.026 126 L HN -0.368 7.614 8.230 -0.148 0.159 0.469 127 K N 0.937 121.130 120.400 -0.344 0.000 2.103 127 K HA -0.220 nan 4.320 nan 0.000 0.207 127 K C -1.316 175.163 176.600 -0.201 0.000 1.048 127 K CA 5.408 61.607 56.287 -0.148 0.000 0.930 127 K CB -1.754 30.796 32.500 0.082 0.000 0.716 127 K HN -0.396 7.732 8.250 -0.205 0.000 0.444 128 P HA -0.211 nan 4.420 nan 0.000 0.216 128 P C 1.472 178.481 177.300 -0.485 0.000 1.150 128 P CA 3.167 65.986 63.100 -0.469 0.000 0.837 128 P CB -0.271 30.995 31.700 -0.723 0.000 0.786 129 F N -4.561 115.271 119.950 -0.196 0.000 2.325 129 F HA -0.263 nan 4.527 nan 0.000 0.299 129 F C 2.138 177.806 175.800 -0.220 0.000 1.090 129 F CA 3.106 60.973 58.000 -0.220 0.000 1.392 129 F CB -0.746 38.100 39.000 -0.256 0.000 1.053 129 F HN -0.538 7.395 8.300 -0.588 0.014 0.521 130 E N -0.075 120.089 120.200 -0.061 0.000 2.107 130 E HA -0.248 nan 4.350 nan 0.000 0.191 130 E C 2.179 178.767 176.600 -0.020 0.000 0.982 130 E CA 3.231 59.622 56.400 -0.015 0.000 0.809 130 E CB -0.627 29.138 29.700 0.109 0.000 0.756 130 E HN -0.442 7.726 8.360 -0.122 0.119 0.459 131 T N 2.623 117.147 114.554 -0.051 0.000 2.857 131 T HA -0.170 nan 4.350 nan 0.000 0.266 131 T C 2.691 177.352 174.700 -0.065 0.000 1.048 131 T CA 4.806 66.874 62.100 -0.053 0.000 1.139 131 T CB -0.476 68.346 68.868 -0.078 0.000 0.874 131 T HN -0.059 8.049 8.240 -0.083 0.083 0.455 132 L N 1.344 122.515 121.223 -0.087 0.000 2.083 132 L HA -0.357 nan 4.340 nan 0.000 0.209 132 L C 1.527 178.353 176.870 -0.073 0.000 1.083 132 L CA 3.329 58.123 54.840 -0.076 0.000 0.752 132 L CB -0.256 41.761 42.059 -0.071 0.000 0.899 132 L HN -0.118 8.045 8.230 -0.111 0.000 0.433 133 L N -2.919 118.249 121.223 -0.093 0.000 2.109 133 L HA -0.346 nan 4.340 nan 0.000 0.207 133 L C 2.722 179.557 176.870 -0.058 0.000 1.086 133 L CA 3.026 57.803 54.840 -0.104 0.000 0.760 133 L CB -0.302 41.666 42.059 -0.151 0.000 0.910 133 L HN -0.311 7.862 8.230 -0.095 0.000 0.437 134 S N -0.681 114.994 115.700 -0.041 0.000 2.447 134 S HA -0.285 nan 4.470 nan 0.000 0.233 134 S C 1.910 176.495 174.600 -0.025 0.000 1.006 134 S CA 3.350 61.535 58.200 -0.025 0.000 0.957 134 S CB -0.563 62.629 63.200 -0.014 0.000 0.773 134 S HN -0.039 8.164 8.310 -0.042 0.082 0.507 135 Q N -0.505 119.276 119.800 -0.031 0.000 2.424 135 Q HA -0.037 nan 4.340 nan 0.000 0.204 135 Q C -0.215 175.772 176.000 -0.021 0.000 0.933 135 Q CA 0.924 56.712 55.803 -0.025 0.000 0.929 135 Q CB 0.506 29.227 28.738 -0.029 0.000 1.037 135 Q HN -0.701 7.401 8.270 -0.039 0.144 0.511 136 N N 0.117 118.803 118.700 -0.024 0.000 2.707 136 N HA 0.120 nan 4.740 nan 0.000 0.235 136 N C -1.328 174.172 175.510 -0.016 0.000 1.028 136 N CA -1.403 51.638 53.050 -0.014 0.000 0.906 136 N CB 0.070 38.551 38.487 -0.010 0.000 1.131 136 N HN -0.565 7.624 8.380 -0.033 0.171 0.509 137 Q N 1.987 121.781 119.800 -0.011 0.000 2.434 137 Q HA -0.466 nan 4.340 nan 0.000 0.299 137 Q C 0.425 176.413 176.000 -0.020 0.000 1.286 137 Q CA 0.893 56.689 55.803 -0.013 0.000 0.872 137 Q CB -2.897 25.835 28.738 -0.009 0.000 1.193 137 Q HN 0.614 8.879 8.270 -0.008 0.000 0.466 138 G N -2.990 105.799 108.800 -0.019 0.000 2.153 138 G HA2 -0.429 nan 3.960 nan 0.000 0.252 138 G HA3 -0.429 nan 3.960 nan 0.000 0.252 138 G C 0.133 175.019 174.900 -0.024 0.000 0.994 138 G CA -0.111 44.977 45.100 -0.019 0.000 0.698 138 G HN 0.061 8.326 8.290 -0.018 0.014 0.521 139 G N -2.346 106.435 108.800 -0.033 0.000 2.155 139 G HA2 -0.493 nan 3.960 nan 0.000 0.257 139 G HA3 -0.493 nan 3.960 nan 0.000 0.257 139 G C 0.426 175.303 174.900 -0.039 0.000 0.983 139 G CA 0.237 45.313 45.100 -0.040 0.000 0.676 139 G HN -0.166 7.956 8.290 -0.033 0.147 0.528 140 K N -1.321 119.046 120.400 -0.054 0.000 2.418 140 K HA 0.034 nan 4.320 nan 0.000 0.195 140 K C 0.434 176.939 176.600 -0.159 0.000 1.035 140 K CA 0.754 56.994 56.287 -0.078 0.000 1.003 140 K CB -0.310 32.154 32.500 -0.060 0.000 0.793 140 K HN -0.430 7.742 8.250 -0.046 0.050 0.494 141 T N -3.934 110.505 114.554 -0.190 0.000 2.121 141 T HA 0.273 nan 4.350 nan 0.000 0.197 141 T C -0.943 173.420 174.700 -0.562 0.000 0.822 141 T CA -1.063 60.785 62.100 -0.421 0.000 1.195 141 T CB 1.365 70.124 68.868 -0.181 0.000 3.009 141 T HN -0.711 7.408 8.240 -0.118 0.051 0.449 142 F N -1.540 118.446 119.950 0.060 0.000 2.461 142 F HA 0.219 nan 4.527 nan 0.000 0.337 142 F C 0.211 176.033 175.800 0.036 0.000 1.079 142 F CA -0.202 57.860 58.000 0.102 0.000 1.032 142 F CB 2.015 41.028 39.000 0.022 0.000 1.327 142 F HN -0.667 7.665 8.300 0.053 0.000 0.491 143 I N -0.154 120.542 120.570 0.211 0.000 2.454 143 I HA -0.199 nan 4.170 nan 0.000 0.254 143 I C -0.966 175.153 176.117 0.003 0.000 1.156 143 I CA 1.013 62.299 61.300 -0.023 0.000 1.433 143 I CB 0.672 38.621 38.000 -0.085 0.000 1.082 143 I HN -0.003 8.758 8.210 0.360 -0.334 0.432 144 V N -1.951 117.994 119.914 0.052 0.000 2.733 144 V HA 0.147 nan 4.120 nan 0.000 0.306 144 V C -0.250 175.886 176.094 0.070 0.000 1.084 144 V CA -1.105 61.212 62.300 0.029 0.000 0.905 144 V CB 2.519 34.334 31.823 -0.014 0.000 1.010 144 V HN -0.641 7.591 8.190 0.108 0.023 0.424 145 G N 5.294 114.131 108.800 0.062 0.000 2.598 145 G HA2 -0.361 nan 3.960 nan 0.000 0.269 145 G HA3 -0.361 nan 3.960 nan 0.000 0.269 145 G C -1.048 173.939 174.900 0.145 0.000 1.289 145 G CA 0.896 46.042 45.100 0.077 0.000 0.926 145 G HN 0.328 8.643 8.290 0.041 0.000 0.567 146 D N -0.593 119.897 120.400 0.150 0.000 2.501 146 D HA 0.179 nan 4.640 nan 0.000 0.224 146 D C -0.409 176.077 176.300 0.310 0.000 1.202 146 D CA -0.834 53.312 54.000 0.244 0.000 0.829 146 D CB 0.115 41.000 40.800 0.141 0.000 1.023 146 D HN 0.348 8.777 8.370 0.099 0.000 0.499 147 Q N -1.871 117.995 119.800 0.111 0.000 2.433 147 Q HA 0.110 nan 4.340 nan 0.000 0.279 147 Q C -1.777 173.782 176.000 -0.736 0.000 1.105 147 Q CA -1.529 54.131 55.803 -0.239 0.000 0.815 147 Q CB 3.365 32.024 28.738 -0.132 0.000 1.403 147 Q HN -0.816 7.454 8.270 0.095 0.057 0.435 148 I N 0.665 120.501 120.570 -1.223 0.000 2.882 148 I HA 0.052 nan 4.170 nan 0.000 0.286 148 I C -0.685 175.168 176.117 -0.440 0.000 1.139 148 I CA -0.390 60.239 61.300 -1.119 0.000 1.379 148 I CB 1.035 38.459 38.000 -0.961 0.000 1.410 148 I HN 0.063 7.661 8.210 -1.021 0.000 0.594 149 S N 3.616 119.122 115.700 -0.323 0.000 2.697 149 S HA 0.497 nan 4.470 nan 0.000 0.289 149 S C 1.082 175.595 174.600 -0.145 0.000 1.149 149 S CA -1.521 56.552 58.200 -0.212 0.000 0.850 149 S CB 2.985 65.999 63.200 -0.309 0.000 1.151 149 S HN 0.092 8.427 8.310 -0.371 -0.247 0.491 150 F N -2.063 117.834 119.950 -0.089 0.000 2.365 150 F HA -0.101 nan 4.527 nan 0.000 0.300 150 F C 0.101 175.888 175.800 -0.021 0.000 1.090 150 F CA 2.204 60.194 58.000 -0.017 0.000 1.408 150 F CB -0.935 37.949 39.000 -0.193 0.000 1.060 150 F HN 0.274 8.528 8.300 -0.077 0.000 0.534 151 A N -0.389 121.991 122.820 -0.732 0.000 2.067 151 A HA -0.225 nan 4.320 nan 0.000 0.217 151 A C 1.524 178.992 177.584 -0.193 0.000 1.156 151 A CA 2.450 54.215 52.037 -0.454 0.000 0.683 151 A CB -0.794 17.871 19.000 -0.559 0.000 0.808 151 A HN -0.429 7.040 8.150 -1.069 0.040 0.455 152 D N -0.644 119.637 120.400 -0.198 0.000 2.144 152 D HA -0.224 nan 4.640 nan 0.000 0.200 152 D C 2.000 178.185 176.300 -0.191 0.000 0.978 152 D CA 3.982 57.906 54.000 -0.127 0.000 0.833 152 D CB 0.021 40.686 40.800 -0.226 0.000 0.961 152 D HN -0.237 7.839 8.370 -0.267 0.134 0.470 153 Y N -1.803 118.463 120.300 -0.057 0.000 2.337 153 Y HA -0.222 nan 4.550 nan 0.000 0.293 153 Y C 2.011 177.883 175.900 -0.048 0.000 1.123 153 Y CA 3.091 61.155 58.100 -0.059 0.000 1.201 153 Y CB -0.171 38.239 38.460 -0.083 0.000 1.011 153 Y HN -0.853 7.374 8.280 -0.074 0.009 0.545 154 N N 0.172 118.929 118.700 0.095 0.000 2.250 154 N HA -0.232 nan 4.740 nan 0.000 0.181 154 N C 1.977 177.467 175.510 -0.033 0.000 1.017 154 N CA 2.582 55.653 53.050 0.035 0.000 0.866 154 N CB 0.488 38.999 38.487 0.042 0.000 0.985 154 N HN -0.713 7.630 8.380 0.089 0.090 0.429 155 L N 0.611 121.791 121.223 -0.071 0.000 2.109 155 L HA -0.169 nan 4.340 nan 0.000 0.207 155 L C 1.231 178.062 176.870 -0.064 0.000 1.086 155 L CA 2.851 57.597 54.840 -0.157 0.000 0.760 155 L CB -0.250 41.705 42.059 -0.172 0.000 0.910 155 L HN 0.132 8.329 8.230 -0.055 0.000 0.437 156 L N -0.980 120.244 121.223 0.002 0.000 2.093 156 L HA -0.392 nan 4.340 nan 0.000 0.208 156 L C 1.323 178.199 176.870 0.011 0.000 1.085 156 L CA 3.482 58.321 54.840 -0.002 0.000 0.755 156 L CB -0.519 41.502 42.059 -0.063 0.000 0.904 156 L HN 0.167 8.396 8.230 -0.001 0.000 0.435 157 D N -0.827 119.588 120.400 0.025 0.000 2.144 157 D HA -0.273 nan 4.640 nan 0.000 0.200 157 D C 2.131 178.431 176.300 -0.000 0.000 0.978 157 D CA 3.478 57.504 54.000 0.043 0.000 0.833 157 D CB 0.137 40.974 40.800 0.063 0.000 0.961 157 D HN -0.484 7.903 8.370 0.029 0.000 0.470 158 L N -0.193 121.009 121.223 -0.035 0.000 2.141 158 L HA -0.223 nan 4.340 nan 0.000 0.209 158 L C 1.388 178.286 176.870 0.048 0.000 1.094 158 L CA 3.128 57.947 54.840 -0.036 0.000 0.763 158 L CB -0.052 41.939 42.059 -0.113 0.000 0.908 158 L HN -0.477 7.643 8.230 -0.048 0.081 0.437 159 L N -1.611 119.607 121.223 -0.008 0.000 2.131 159 L HA -0.363 nan 4.340 nan 0.000 0.206 159 L C 2.089 179.004 176.870 0.075 0.000 1.087 159 L CA 3.180 58.037 54.840 0.027 0.000 0.767 159 L CB -0.404 41.660 42.059 0.009 0.000 0.917 159 L HN -0.207 7.899 8.230 -0.039 0.101 0.441 160 L N -1.775 119.480 121.223 0.053 0.000 2.141 160 L HA -0.338 nan 4.340 nan 0.000 0.209 160 L C 2.313 179.211 176.870 0.047 0.000 1.094 160 L CA 3.196 58.074 54.840 0.062 0.000 0.763 160 L CB -0.163 41.943 42.059 0.078 0.000 0.908 160 L HN -0.127 8.125 8.230 0.038 0.000 0.437 161 I N -6.428 114.133 120.570 -0.015 0.000 3.059 161 I HA -0.290 nan 4.170 nan 0.000 0.270 161 I C 1.052 177.075 176.117 -0.156 0.000 1.238 161 I CA 2.767 63.995 61.300 -0.121 0.000 1.478 161 I CB -0.290 37.511 38.000 -0.331 0.000 1.097 161 I HN -0.332 7.867 8.210 -0.018 0.000 0.455 162 H N 0.866 119.921 119.070 -0.024 0.000 2.512 162 H HA -0.053 nan 4.556 nan 0.000 0.279 162 H C 2.131 177.520 175.328 0.102 0.000 0.999 162 H CA 4.547 60.642 56.048 0.079 0.000 1.283 162 H CB 0.162 29.971 29.762 0.079 0.000 1.421 162 H HN -0.631 7.581 8.280 0.110 0.134 0.554 163 E N -1.031 119.264 120.200 0.158 0.000 2.274 163 E HA -0.209 nan 4.350 nan 0.000 0.194 163 E C 1.305 177.965 176.600 0.099 0.000 0.996 163 E CA 3.025 59.501 56.400 0.126 0.000 0.840 163 E CB -0.252 29.508 29.700 0.101 0.000 0.772 163 E HN -0.372 8.071 8.360 0.139 0.000 0.491 164 V N -1.813 118.150 119.914 0.082 0.000 2.878 164 V HA -0.135 nan 4.120 nan 0.000 0.250 164 V C 1.065 177.210 176.094 0.086 0.000 1.075 164 V CA 1.983 64.325 62.300 0.070 0.000 1.096 164 V CB 0.139 31.994 31.823 0.053 0.000 0.724 164 V HN -0.475 7.620 8.190 0.071 0.138 0.467 165 L N -2.202 119.083 121.223 0.105 0.000 2.209 165 L HA 0.025 nan 4.340 nan 0.000 0.207 165 L C -1.088 175.861 176.870 0.132 0.000 1.094 165 L CA 1.466 56.383 54.840 0.128 0.000 0.790 165 L CB 1.827 43.971 42.059 0.142 0.000 0.932 165 L HN -0.739 7.438 8.230 0.095 0.110 0.447 166 A N -2.954 119.956 122.820 0.150 0.000 3.156 166 A HA 0.468 nan 4.320 nan 0.000 0.311 166 A C -3.180 174.481 177.584 0.128 0.000 1.129 166 A CA -2.442 49.681 52.037 0.144 0.000 0.809 166 A CB -0.284 18.830 19.000 0.190 0.000 1.257 166 A HN 0.176 8.319 8.150 0.156 0.100 0.491 167 P HA -0.211 nan 4.420 nan 0.000 0.261 167 P C 0.257 177.608 177.300 0.084 0.000 1.173 167 P CA 1.683 64.833 63.100 0.085 0.000 0.760 167 P CB -0.220 31.520 31.700 0.066 0.000 0.783 168 G N 2.517 111.368 108.800 0.085 0.000 2.148 168 G HA2 -0.423 nan 3.960 nan 0.000 0.254 168 G HA3 -0.423 nan 3.960 nan 0.000 0.254 168 G C 1.394 176.356 174.900 0.104 0.000 0.981 168 G CA 0.323 45.472 45.100 0.081 0.000 0.670 168 G HN 0.424 8.764 8.290 0.084 0.000 0.528 169 C N -1.829 117.553 119.300 0.136 0.000 2.437 169 C HA -0.002 nan 4.460 nan 0.000 0.283 169 C C 1.389 176.524 174.990 0.241 0.000 1.424 169 C CA 0.845 59.969 59.018 0.177 0.000 1.782 169 C CB -0.983 26.875 27.740 0.198 0.000 1.833 169 C HN -0.087 8.176 8.230 0.136 0.048 0.532 170 L N -0.796 120.551 121.223 0.208 0.000 2.592 170 L HA 0.041 nan 4.340 nan 0.000 0.227 170 L C 1.485 178.477 176.870 0.204 0.000 1.127 170 L CA 0.812 55.812 54.840 0.267 0.000 0.884 170 L CB -0.745 41.425 42.059 0.184 0.000 1.065 170 L HN -0.602 7.888 8.230 0.161 -0.163 0.457 171 D N 1.283 121.750 120.400 0.111 0.000 2.218 171 D HA -0.181 nan 4.640 nan 0.000 0.204 171 D C 0.876 177.148 176.300 -0.046 0.000 0.976 171 D CA 2.827 56.849 54.000 0.036 0.000 0.853 171 D CB -0.599 40.211 40.800 0.016 0.000 0.939 171 D HN -0.244 8.022 8.370 0.114 0.173 0.481 172 A N -1.674 121.059 122.820 -0.146 0.000 2.235 172 A HA -0.011 nan 4.320 nan 0.000 0.208 172 A C 0.055 177.150 177.584 -0.815 0.000 1.172 172 A CA 0.751 52.493 52.037 -0.492 0.000 0.786 172 A CB 0.569 19.173 19.000 -0.659 0.000 0.804 172 A HN -0.541 7.560 8.150 -0.040 0.025 0.479 173 F N -1.420 118.539 119.950 0.014 0.000 2.564 173 F HA 0.402 nan 4.527 nan 0.000 0.368 173 F C -2.170 173.639 175.800 0.014 0.000 1.127 173 F CA -3.507 54.500 58.000 0.012 0.000 1.170 173 F CB 0.470 39.482 39.000 0.019 0.000 1.397 173 F HN -0.529 7.612 8.300 0.055 0.192 0.493 174 P HA -0.227 nan 4.420 nan 0.000 0.215 174 P C 0.856 178.208 177.300 0.085 0.000 1.153 174 P CA 2.666 65.808 63.100 0.070 0.000 0.853 174 P CB 0.281 31.997 31.700 0.027 0.000 0.788 175 L N -3.664 117.615 121.223 0.094 0.000 2.179 175 L HA -0.223 nan 4.340 nan 0.000 0.208 175 L C 2.363 179.286 176.870 0.089 0.000 1.096 175 L CA 2.429 57.309 54.840 0.067 0.000 0.779 175 L CB -0.287 41.791 42.059 0.032 0.000 0.922 175 L HN -0.401 8.270 8.230 0.111 -0.374 0.443 176 L N -1.027 120.264 121.223 0.113 0.000 2.156 176 L HA -0.413 nan 4.340 nan 0.000 0.208 176 L C 2.029 179.002 176.870 0.172 0.000 1.095 176 L CA 3.228 58.137 54.840 0.115 0.000 0.770 176 L CB -0.573 41.525 42.059 0.065 0.000 0.914 176 L HN -0.228 8.309 8.230 0.160 -0.211 0.439 177 S N 0.288 116.078 115.700 0.150 0.000 2.368 177 S HA -0.370 nan 4.470 nan 0.000 0.224 177 S C 1.856 176.511 174.600 0.092 0.000 1.029 177 S CA 3.851 62.121 58.200 0.116 0.000 0.988 177 S CB -0.201 63.058 63.200 0.098 0.000 0.838 177 S HN 0.185 8.592 8.310 0.162 0.000 0.462 178 A N 0.612 123.485 122.820 0.089 0.000 2.014 178 A HA -0.137 nan 4.320 nan 0.000 0.218 178 A C 1.349 178.976 177.584 0.071 0.000 1.163 178 A CA 2.530 54.603 52.037 0.059 0.000 0.652 178 A CB -0.689 18.337 19.000 0.043 0.000 0.808 178 A HN -0.381 7.826 8.150 0.095 0.000 0.449 179 Y N -0.220 120.059 120.300 -0.035 0.000 2.263 179 Y HA -0.400 nan 4.550 nan 0.000 0.292 179 Y C 1.681 177.550 175.900 -0.052 0.000 1.130 179 Y CA 3.965 62.028 58.100 -0.062 0.000 1.179 179 Y CB 0.341 38.767 38.460 -0.057 0.000 0.998 179 Y HN -0.202 8.094 8.280 0.225 0.119 0.532 180 V N -1.433 118.488 119.914 0.012 0.000 2.548 180 V HA -0.449 nan 4.120 nan 0.000 0.249 180 V C 1.962 177.998 176.094 -0.097 0.000 1.055 180 V CA 4.218 66.468 62.300 -0.085 0.000 1.065 180 V CB -1.250 30.588 31.823 0.025 0.000 0.681 180 V HN 0.135 8.416 8.190 0.152 0.000 0.462 181 G N -1.019 107.752 108.800 -0.049 0.000 2.394 181 G HA2 -0.307 nan 3.960 nan 0.000 0.214 181 G HA3 -0.307 nan 3.960 nan 0.000 0.214 181 G C 0.695 175.550 174.900 -0.074 0.000 1.176 181 G CA 1.764 46.837 45.100 -0.044 0.000 0.786 181 G HN -0.289 7.897 8.290 -0.012 0.097 0.533 182 R N 1.410 121.849 120.500 -0.101 0.000 2.115 182 R HA -0.220 nan 4.340 nan 0.000 0.230 182 R C 2.411 178.619 176.300 -0.154 0.000 1.111 182 R CA 2.539 58.567 56.100 -0.120 0.000 0.976 182 R CB 0.046 30.262 30.300 -0.141 0.000 0.870 182 R HN -0.199 8.017 8.270 -0.090 0.000 0.445 183 L N -1.370 119.708 121.223 -0.241 0.000 2.209 183 L HA -0.073 nan 4.340 nan 0.000 0.207 183 L C 1.602 178.395 176.870 -0.128 0.000 1.094 183 L CA 2.266 56.964 54.840 -0.236 0.000 0.790 183 L CB 0.239 42.028 42.059 -0.449 0.000 0.932 183 L HN -0.231 7.807 8.230 -0.297 0.014 0.447 184 S N -0.591 115.043 115.700 -0.110 0.000 2.507 184 S HA -0.245 nan 4.470 nan 0.000 0.235 184 S C 0.235 174.814 174.600 -0.035 0.000 0.988 184 S CA 2.465 60.629 58.200 -0.060 0.000 0.944 184 S CB 0.056 63.226 63.200 -0.051 0.000 0.762 184 S HN -0.124 8.107 8.310 -0.133 0.000 0.526 185 A N -1.515 121.282 122.820 -0.038 0.000 2.238 185 A HA 0.127 nan 4.320 nan 0.000 0.210 185 A C 0.193 177.775 177.584 -0.002 0.000 1.179 185 A CA -0.275 51.751 52.037 -0.019 0.000 0.827 185 A CB 0.360 19.345 19.000 -0.024 0.000 0.856 185 A HN -0.902 7.044 8.150 -0.059 0.168 0.488 186 R N 0.701 121.203 120.500 0.003 0.000 2.502 186 R HA -0.038 nan 4.340 nan 0.000 0.292 186 R C -0.734 175.588 176.300 0.036 0.000 0.998 186 R CA -1.098 55.020 56.100 0.029 0.000 1.056 186 R CB -0.638 29.692 30.300 0.049 0.000 0.939 186 R HN -0.757 7.359 8.270 -0.011 0.147 0.411 187 P HA -0.302 nan 4.420 nan 0.000 0.214 187 P C 1.358 178.690 177.300 0.053 0.000 1.169 187 P CA 2.823 65.946 63.100 0.038 0.000 0.908 187 P CB 0.014 31.734 31.700 0.034 0.000 0.791 188 K N -3.041 117.396 120.400 0.062 0.000 2.211 188 K HA -0.197 nan 4.320 nan 0.000 0.203 188 K C 2.474 179.141 176.600 0.111 0.000 1.050 188 K CA 2.845 59.180 56.287 0.080 0.000 0.945 188 K CB -0.642 31.901 32.500 0.070 0.000 0.732 188 K HN 0.235 8.520 8.250 0.058 0.000 0.451 189 L N -0.519 120.764 121.223 0.101 0.000 2.209 189 L HA -0.134 nan 4.340 nan 0.000 0.207 189 L C 0.834 177.765 176.870 0.102 0.000 1.094 189 L CA 2.149 57.064 54.840 0.125 0.000 0.790 189 L CB -0.310 41.816 42.059 0.111 0.000 0.932 189 L HN -0.730 7.522 8.230 0.082 0.027 0.447 190 K N 0.066 120.500 120.400 0.058 0.000 2.097 190 K HA -0.361 nan 4.320 nan 0.000 0.205 190 K C 2.113 178.727 176.600 0.023 0.000 1.050 190 K CA 3.390 59.690 56.287 0.022 0.000 0.938 190 K CB -0.057 32.452 32.500 0.015 0.000 0.718 190 K HN 0.322 8.605 8.250 0.056 0.000 0.442 191 A N -2.339 120.515 122.820 0.058 0.000 1.968 191 A HA -0.174 nan 4.320 nan 0.000 0.217 191 A C 2.442 180.067 177.584 0.068 0.000 1.169 191 A CA 2.638 54.709 52.037 0.057 0.000 0.638 191 A CB -0.750 18.294 19.000 0.074 0.000 0.812 191 A HN -0.435 7.749 8.150 0.072 0.009 0.446 192 F N 0.291 120.233 119.950 -0.013 0.000 2.206 192 F HA -0.215 nan 4.527 nan 0.000 0.298 192 F C 1.293 177.038 175.800 -0.091 0.000 1.090 192 F CA 2.668 60.665 58.000 -0.005 0.000 1.323 192 F CB 0.656 39.673 39.000 0.029 0.000 1.028 192 F HN -0.729 7.617 8.300 0.238 0.097 0.492 193 L N -2.118 118.925 121.223 -0.300 0.000 2.465 193 L HA -0.246 nan 4.340 nan 0.000 0.224 193 L C 0.584 177.295 176.870 -0.266 0.000 1.145 193 L CA 1.920 56.410 54.840 -0.582 0.000 0.834 193 L CB -0.388 41.440 42.059 -0.386 0.000 0.944 193 L HN -0.017 8.179 8.230 -0.057 0.000 0.451 194 A N -2.611 120.119 122.820 -0.150 0.000 2.303 194 A HA 0.128 nan 4.320 nan 0.000 0.217 194 A C -0.398 177.157 177.584 -0.048 0.000 1.205 194 A CA -0.193 51.810 52.037 -0.056 0.000 0.875 194 A CB 0.568 19.549 19.000 -0.031 0.000 0.910 194 A HN -0.429 7.464 8.150 -0.145 0.169 0.501 195 S N 0.296 115.934 115.700 -0.103 0.000 2.584 195 S HA 0.347 nan 4.470 nan 0.000 0.273 195 S C -1.016 173.551 174.600 -0.055 0.000 1.311 195 S CA -2.692 55.461 58.200 -0.078 0.000 1.034 195 S CB 0.570 63.715 63.200 -0.093 0.000 0.939 195 S HN -0.517 7.513 8.310 -0.196 0.162 0.513 196 P HA -0.149 nan 4.420 nan 0.000 0.219 196 P C 1.659 178.946 177.300 -0.022 0.000 1.146 196 P CA 2.421 65.508 63.100 -0.020 0.000 0.808 196 P CB 0.051 31.742 31.700 -0.014 0.000 0.779 197 E N -3.258 116.928 120.200 -0.023 0.000 2.160 197 E HA -0.268 nan 4.350 nan 0.000 0.195 197 E C 0.495 177.105 176.600 0.017 0.000 0.991 197 E CA 2.604 59.013 56.400 0.015 0.000 0.810 197 E CB -0.516 29.212 29.700 0.047 0.000 0.742 197 E HN 0.436 8.745 8.360 -0.032 0.031 0.466 198 Y N -2.715 117.442 120.300 -0.238 0.000 2.422 198 Y HA -0.028 nan 4.550 nan 0.000 0.291 198 Y C 0.772 176.599 175.900 -0.122 0.000 1.144 198 Y CA 2.469 60.419 58.100 -0.250 0.000 1.208 198 Y CB 2.416 40.492 38.460 -0.640 0.000 1.195 198 Y HN -0.644 7.450 8.280 -0.079 0.138 0.535 199 V N -0.828 119.082 119.914 -0.006 0.000 2.626 199 V HA -0.404 nan 4.120 nan 0.000 0.252 199 V C 2.233 178.275 176.094 -0.087 0.000 1.067 199 V CA 3.564 65.845 62.300 -0.032 0.000 1.081 199 V CB -0.927 30.920 31.823 0.040 0.000 0.686 199 V HN 0.502 8.724 8.190 0.053 0.000 0.468 200 N N -1.434 117.222 118.700 -0.073 0.000 2.398 200 N HA -0.022 nan 4.740 nan 0.000 0.188 200 N C -0.542 174.930 175.510 -0.064 0.000 1.122 200 N CA 0.827 53.843 53.050 -0.056 0.000 0.866 200 N CB 0.312 38.782 38.487 -0.030 0.000 0.970 200 N HN -0.071 8.137 8.380 -0.062 0.135 0.462 201 L N 1.427 122.589 121.223 -0.102 0.000 2.309 201 L HA 0.463 nan 4.340 nan 0.000 0.282 201 L C -1.861 174.944 176.870 -0.107 0.000 1.036 201 L CA -2.855 51.936 54.840 -0.082 0.000 0.806 201 L CB 0.520 42.541 42.059 -0.063 0.000 1.220 201 L HN -0.697 7.380 8.230 -0.156 0.059 0.429 202 P HA 0.079 nan 4.420 nan 0.000 0.272 202 P C 0.260 177.520 177.300 -0.067 0.000 1.230 202 P CA -0.374 62.681 63.100 -0.076 0.000 0.788 202 P CB 1.118 32.778 31.700 -0.067 0.000 0.949 203 I N -0.093 120.439 120.570 -0.062 0.000 2.252 203 I HA -0.426 nan 4.170 nan 0.000 0.245 203 I C 0.358 176.493 176.117 0.030 0.000 1.102 203 I CA 2.916 64.204 61.300 -0.020 0.000 1.385 203 I CB 0.168 38.168 38.000 0.001 0.000 1.064 203 I HN 0.339 8.507 8.210 -0.070 0.000 0.414 204 N N -4.509 114.177 118.700 -0.023 0.000 2.469 204 N HA 0.298 nan 4.740 nan 0.000 0.286 204 N C 0.488 175.977 175.510 -0.036 0.000 1.275 204 N CA -0.690 52.350 53.050 -0.016 0.000 0.790 204 N CB 2.395 40.732 38.487 -0.251 0.000 1.446 204 N HN -0.700 7.638 8.380 -0.070 0.000 0.501 205 G N -1.328 107.517 108.800 0.074 0.000 2.813 205 G HA2 -0.088 nan 3.960 nan 0.000 0.209 205 G HA3 -0.088 nan 3.960 nan 0.000 0.209 205 G C -0.358 174.536 174.900 -0.009 0.000 1.150 205 G CA 1.123 46.230 45.100 0.010 0.000 0.785 205 G HN 0.690 9.169 8.290 0.315 0.000 0.535 206 N N -2.028 116.632 118.700 -0.067 0.000 2.187 206 N HA 0.021 nan 4.740 nan 0.000 0.212 206 N C 0.889 176.291 175.510 -0.181 0.000 1.152 206 N CA -1.431 51.554 53.050 -0.108 0.000 0.872 206 N CB -0.849 37.575 38.487 -0.105 0.000 1.025 206 N HN -0.619 7.605 8.380 -0.189 0.042 0.514 207 G N -0.017 108.667 108.800 -0.193 0.000 2.179 207 G HA2 -0.401 nan 3.960 nan 0.000 0.260 207 G HA3 -0.401 nan 3.960 nan 0.000 0.260 207 G C -0.234 174.503 174.900 -0.272 0.000 0.977 207 G CA 0.527 45.513 45.100 -0.191 0.000 0.641 207 G HN -0.454 7.669 8.290 -0.176 0.061 0.533 208 K N 2.017 122.169 120.400 -0.413 0.000 2.087 208 K HA 0.215 nan 4.320 nan 0.000 0.255 208 K C -1.768 174.544 176.600 -0.480 0.000 0.988 208 K CA -0.349 55.572 56.287 -0.610 0.000 0.915 208 K CB 1.364 33.254 32.500 -1.017 0.000 1.043 208 K HN -0.380 7.832 8.250 -0.438 -0.224 0.457 209 Q N 0.000 119.554 119.800 -0.411 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 209 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 209 Q HN 0.000 7.960 8.270 -0.517 0.000 0.481