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 1m8k_1_C DATA FIRST_RESID 3 DATA SEQUENCE TMRGLLVGRM QPFHRGALQV IKSILEEVDE LIICIGSAQL SHSIRDPFTA DATA SEQUENCE GERVMMLTKA LSENGIPASR YYIIPVQDIE CNALWVGHIK MLTPPFDRVY DATA SEQUENCE SGNPLVQRLF SEDGYEVTAP PLFYRDRYSG TEVRRRMLDD GDWRSLLPES DATA SEQUENCE VVEVIDEING VERIKHLAK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.739 174.700 0.065 0.000 1.109 3 T CA 0.000 62.131 62.100 0.051 0.000 1.349 3 T CB 0.000 68.903 68.868 0.058 0.000 0.612 4 M N 3.265 122.912 119.600 0.078 0.000 2.061 4 M HA 0.641 5.120 4.480 -0.001 0.000 0.346 4 M C -0.630 175.751 176.300 0.135 0.000 1.112 4 M CA -0.370 54.989 55.300 0.098 0.000 1.021 4 M CB 0.178 32.835 32.600 0.094 0.000 1.530 4 M HN 0.451 nan 8.290 nan 0.000 0.437 5 R N 2.945 123.542 120.500 0.162 0.000 2.295 5 R HA 0.793 5.133 4.340 -0.001 0.000 0.324 5 R C -0.128 176.328 176.300 0.259 0.000 0.968 5 R CA -0.176 56.051 56.100 0.211 0.000 0.837 5 R CB 1.672 32.105 30.300 0.221 0.000 1.133 5 R HN 0.942 nan 8.270 nan 0.000 0.450 6 G N 2.094 111.043 108.800 0.248 0.000 2.509 6 G HA2 0.629 4.588 3.960 -0.001 0.000 0.328 6 G HA3 0.629 4.588 3.960 -0.001 0.000 0.328 6 G C -1.520 173.461 174.900 0.136 0.000 1.194 6 G CA -0.561 44.717 45.100 0.296 0.000 0.967 6 G HN 0.488 nan 8.290 nan 0.000 0.488 7 L N 0.015 121.263 121.223 0.042 0.000 2.408 7 L HA 0.826 5.166 4.340 -0.001 0.000 0.268 7 L C -1.520 175.280 176.870 -0.117 0.000 0.986 7 L CA -0.930 53.757 54.840 -0.255 0.000 0.820 7 L CB 2.148 43.663 42.059 -0.906 0.000 1.303 7 L HN 0.502 nan 8.230 nan 0.000 0.411 8 L N 4.814 125.973 121.223 -0.107 0.000 2.388 8 L HA 0.864 5.203 4.340 -0.001 0.000 0.264 8 L C -1.629 175.225 176.870 -0.027 0.000 0.998 8 L CA -0.560 54.267 54.840 -0.022 0.000 0.817 8 L CB 2.228 44.292 42.059 0.009 0.000 1.338 8 L HN 0.414 nan 8.230 nan 0.000 0.414 9 V N 3.228 123.169 119.914 0.045 0.000 2.697 9 V HA 0.989 5.109 4.120 -0.001 0.000 0.300 9 V C -0.820 175.353 176.094 0.132 0.000 1.115 9 V CA 0.706 63.070 62.300 0.107 0.000 0.912 9 V CB 1.382 33.336 31.823 0.217 0.000 1.024 9 V HN 1.059 nan 8.190 nan 0.000 0.431 10 G N 4.807 113.673 108.800 0.110 0.000 2.677 10 G HA2 0.470 4.430 3.960 -0.001 0.000 0.291 10 G HA3 0.470 4.430 3.960 -0.001 0.000 0.291 10 G C -0.242 174.710 174.900 0.086 0.000 1.435 10 G CA -0.676 44.482 45.100 0.098 0.000 0.826 10 G HN 0.777 nan 8.290 nan 0.000 0.491 11 R N 0.302 120.848 120.500 0.078 0.000 2.148 11 R HA 0.014 4.354 4.340 -0.001 0.000 0.227 11 R C 1.039 177.382 176.300 0.072 0.000 1.103 11 R CA 0.880 57.025 56.100 0.074 0.000 0.983 11 R CB -0.289 30.051 30.300 0.068 0.000 0.874 11 R HN 0.524 nan 8.270 nan 0.000 0.451 12 M N 0.807 120.444 119.600 0.061 0.000 2.253 12 M HA -0.233 4.247 4.480 -0.001 0.000 0.199 12 M C -0.932 175.416 176.300 0.080 0.000 0.342 12 M CA 1.045 56.379 55.300 0.057 0.000 0.417 12 M CB -1.867 30.781 32.600 0.080 0.000 1.338 12 M HN 0.221 nan 8.290 nan 0.000 0.920 13 Q N 1.040 120.904 119.800 0.106 0.000 2.771 13 Q HA 0.412 4.751 4.340 -0.001 0.000 0.239 13 Q C -1.930 174.196 176.000 0.211 0.000 1.231 13 Q CA -0.847 55.073 55.803 0.196 0.000 1.056 13 Q CB 1.226 30.057 28.738 0.155 0.000 1.284 13 Q HN 0.393 nan 8.270 nan 0.000 0.558 14 P HA 0.265 nan 4.420 nan 0.000 0.292 14 P C -0.595 176.717 177.300 0.021 0.000 1.304 14 P CA -0.880 62.242 63.100 0.036 0.000 0.848 14 P CB 1.007 32.611 31.700 -0.159 0.000 1.260 15 F N 2.385 122.231 119.950 -0.173 0.000 2.519 15 F HA 0.152 4.679 4.527 -0.001 0.000 0.375 15 F C 0.566 176.281 175.800 -0.142 0.000 1.084 15 F CA 0.475 58.348 58.000 -0.212 0.000 1.147 15 F CB -0.706 38.191 39.000 -0.172 0.000 1.088 15 F HN 0.292 nan 8.300 nan 0.000 0.555 16 H N 3.835 122.626 119.070 -0.465 0.000 2.676 16 H HA 0.556 5.112 4.556 -0.001 0.000 0.352 16 H C 1.008 175.950 175.328 -0.644 0.000 1.193 16 H CA -1.331 54.455 56.048 -0.436 0.000 1.243 16 H CB 0.521 30.121 29.762 -0.271 0.000 1.751 16 H HN 0.529 nan 8.280 nan 0.000 0.567 17 R N 0.592 120.974 120.500 -0.195 0.000 2.119 17 R HA -0.154 4.185 4.340 -0.001 0.000 0.246 17 R C 2.228 178.362 176.300 -0.276 0.000 1.146 17 R CA 1.902 57.846 56.100 -0.260 0.000 0.962 17 R CB -0.841 29.339 30.300 -0.200 0.000 0.863 17 R HN 0.900 nan 8.270 nan 0.000 0.442 18 G N 0.726 109.331 108.800 -0.325 0.000 2.446 18 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 18 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 18 G C 1.571 176.310 174.900 -0.269 0.000 1.168 18 G CA 0.884 45.694 45.100 -0.482 0.000 0.771 18 G HN 0.443 nan 8.290 nan 0.000 0.551 19 A N 0.239 122.912 122.820 -0.244 0.000 1.940 19 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 19 A C 2.343 179.816 177.584 -0.185 0.000 1.176 19 A CA 1.805 53.702 52.037 -0.233 0.000 0.631 19 A CB -0.366 18.298 19.000 -0.561 0.000 0.814 19 A HN 0.493 nan 8.150 nan 0.000 0.446 20 L N -0.280 120.720 121.223 -0.371 0.000 2.179 20 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 20 L C 2.352 179.167 176.870 -0.090 0.000 1.096 20 L CA 1.971 56.701 54.840 -0.184 0.000 0.779 20 L CB -0.752 41.144 42.059 -0.271 0.000 0.922 20 L HN 0.506 nan 8.230 nan 0.000 0.443 21 Q N -1.180 118.554 119.800 -0.111 0.000 2.084 21 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 21 Q C 2.166 178.152 176.000 -0.023 0.000 0.978 21 Q CA 1.815 57.578 55.803 -0.067 0.000 0.844 21 Q CB -0.319 28.370 28.738 -0.082 0.000 0.898 21 Q HN 0.436 nan 8.270 nan 0.000 0.426 22 V N 1.008 120.929 119.914 0.011 0.000 2.358 22 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 22 V C 2.131 178.209 176.094 -0.026 0.000 1.047 22 V CA 1.402 63.717 62.300 0.025 0.000 1.035 22 V CB -0.377 31.503 31.823 0.094 0.000 0.658 22 V HN 0.348 nan 8.190 nan 0.000 0.452 23 I N -0.362 120.201 120.570 -0.012 0.000 2.226 23 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 23 I C 2.537 178.625 176.117 -0.049 0.000 1.100 23 I CA 1.605 62.889 61.300 -0.027 0.000 1.374 23 I CB -0.322 37.699 38.000 0.036 0.000 1.057 23 I HN 0.289 nan 8.210 nan 0.000 0.413 24 K N 0.538 120.917 120.400 -0.034 0.000 2.097 24 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 24 K C 2.264 178.839 176.600 -0.042 0.000 1.049 24 K CA 1.885 58.152 56.287 -0.034 0.000 0.933 24 K CB -0.192 32.291 32.500 -0.029 0.000 0.717 24 K HN 0.400 nan 8.250 nan 0.000 0.442 25 S N 0.975 116.646 115.700 -0.049 0.000 2.387 25 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 25 S C 2.012 176.555 174.600 -0.095 0.000 1.026 25 S CA 0.732 58.902 58.200 -0.050 0.000 0.972 25 S CB -0.444 62.737 63.200 -0.031 0.000 0.814 25 S HN 0.184 nan 8.310 nan 0.000 0.477 26 I N 1.227 121.690 120.570 -0.178 0.000 2.493 26 I HA -0.030 4.140 4.170 -0.001 0.000 0.254 26 I C 2.006 178.003 176.117 -0.200 0.000 1.160 26 I CA 0.900 61.985 61.300 -0.357 0.000 1.445 26 I CB -0.293 37.345 38.000 -0.604 0.000 1.086 26 I HN 0.268 nan 8.210 nan 0.000 0.433 27 L N 0.505 121.663 121.223 -0.108 0.000 2.622 27 L HA -0.099 4.241 4.340 -0.001 0.000 0.233 27 L C 1.830 178.691 176.870 -0.015 0.000 1.156 27 L CA 0.756 55.572 54.840 -0.040 0.000 0.866 27 L CB -0.275 41.773 42.059 -0.018 0.000 0.980 27 L HN 0.295 nan 8.230 nan 0.000 0.448 28 E N -0.223 119.964 120.200 -0.022 0.000 2.472 28 E HA -0.075 4.275 4.350 -0.001 0.000 0.196 28 E C 0.920 177.533 176.600 0.021 0.000 1.033 28 E CA 0.376 56.777 56.400 0.002 0.000 0.886 28 E CB 0.438 30.137 29.700 -0.000 0.000 0.944 28 E HN 0.669 nan 8.360 nan 0.000 0.492 29 E N 0.435 120.653 120.200 0.030 0.000 2.601 29 E HA 0.099 4.449 4.350 -0.001 0.000 0.219 29 E C 0.580 177.239 176.600 0.097 0.000 0.964 29 E CA -0.051 56.392 56.400 0.071 0.000 1.050 29 E CB 0.905 30.669 29.700 0.106 0.000 1.068 29 E HN 0.003 nan 8.360 nan 0.000 0.496 30 V N -1.839 118.125 119.914 0.082 0.000 2.914 30 V HA 0.359 4.479 4.120 -0.001 0.000 0.314 30 V C 0.036 176.178 176.094 0.080 0.000 1.084 30 V CA -0.848 61.517 62.300 0.109 0.000 0.963 30 V CB 2.258 34.173 31.823 0.153 0.000 1.025 30 V HN -0.185 nan 8.190 nan 0.000 0.432 31 D N 1.152 121.605 120.400 0.088 0.000 2.137 31 D HA 0.072 4.712 4.640 -0.001 0.000 0.202 31 D C 0.489 176.836 176.300 0.078 0.000 0.970 31 D CA 1.492 55.535 54.000 0.072 0.000 0.837 31 D CB 0.513 41.355 40.800 0.071 0.000 0.981 31 D HN 0.857 nan 8.370 nan 0.000 0.475 32 E N -0.231 120.040 120.200 0.117 0.000 2.369 32 E HA 0.513 4.862 4.350 -0.001 0.000 0.270 32 E C -1.189 175.516 176.600 0.174 0.000 0.909 32 E CA -0.906 55.579 56.400 0.141 0.000 0.775 32 E CB 2.759 32.593 29.700 0.223 0.000 1.270 32 E HN -0.151 nan 8.360 nan 0.000 0.445 33 L N 2.214 123.546 121.223 0.181 0.000 2.376 33 L HA 0.456 4.795 4.340 -0.001 0.000 0.275 33 L C -1.388 175.616 176.870 0.224 0.000 0.987 33 L CA -0.413 54.521 54.840 0.157 0.000 0.828 33 L CB 1.322 43.424 42.059 0.070 0.000 1.249 33 L HN 0.547 nan 8.230 nan 0.000 0.409 34 I N 6.555 127.219 120.570 0.157 0.000 2.322 34 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 34 I C -0.280 175.842 176.117 0.008 0.000 1.060 34 I CA -0.117 61.247 61.300 0.106 0.000 1.309 34 I CB 0.611 38.547 38.000 -0.107 0.000 1.415 34 I HN 0.489 nan 8.210 nan 0.000 0.492 35 I N 6.399 126.997 120.570 0.045 0.000 2.307 35 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 35 I C -0.317 175.786 176.117 -0.022 0.000 1.054 35 I CA -0.333 60.960 61.300 -0.011 0.000 1.218 35 I CB 0.820 38.794 38.000 -0.043 0.000 1.398 35 I HN 0.546 nan 8.210 nan 0.000 0.475 36 C N 7.051 126.330 119.300 -0.035 0.000 2.325 36 C HA 0.405 4.864 4.460 -0.001 0.000 0.347 36 C C 0.835 175.845 174.990 0.032 0.000 1.263 36 C CA -0.702 58.307 59.018 -0.014 0.000 1.806 36 C CB -0.250 27.470 27.740 -0.033 0.000 2.405 36 C HN 0.572 nan 8.230 nan 0.000 0.537 37 I N 4.163 124.752 120.570 0.033 0.000 2.311 37 I HA 0.199 4.368 4.170 -0.001 0.000 0.297 37 I C 1.392 177.568 176.117 0.099 0.000 1.131 37 I CA 0.488 61.818 61.300 0.049 0.000 1.289 37 I CB -0.187 37.827 38.000 0.023 0.000 1.446 37 I HN 0.914 nan 8.210 nan 0.000 0.524 38 G N 3.287 112.166 108.800 0.131 0.000 2.699 38 G HA2 0.058 4.018 3.960 -0.001 0.000 0.246 38 G HA3 0.058 4.018 3.960 -0.001 0.000 0.246 38 G C 0.599 175.574 174.900 0.125 0.000 1.219 38 G CA -0.399 44.805 45.100 0.174 0.000 0.866 38 G HN 0.668 nan 8.290 nan 0.000 0.572 39 S N -1.244 114.528 115.700 0.120 0.000 3.427 39 S HA -0.240 4.230 4.470 -0.001 0.000 0.373 39 S C 1.740 176.391 174.600 0.084 0.000 0.973 39 S CA 0.721 58.969 58.200 0.080 0.000 1.218 39 S CB -1.348 61.879 63.200 0.045 0.000 0.912 39 S HN 1.536 nan 8.310 nan 0.000 0.483 40 A N 0.720 123.603 122.820 0.104 0.000 2.178 40 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 40 A C 2.194 179.826 177.584 0.080 0.000 1.157 40 A CA 1.477 53.569 52.037 0.091 0.000 0.689 40 A CB -0.196 18.862 19.000 0.096 0.000 0.787 40 A HN 0.786 nan 8.150 nan 0.000 0.465 41 Q N -0.039 119.807 119.800 0.075 0.000 2.408 41 Q HA 0.167 4.507 4.340 -0.001 0.000 0.205 41 Q C 0.333 176.367 176.000 0.056 0.000 0.919 41 Q CA 0.330 56.171 55.803 0.063 0.000 0.932 41 Q CB -0.609 28.161 28.738 0.054 0.000 1.058 41 Q HN 0.551 nan 8.270 nan 0.000 0.517 42 L N 2.493 123.747 121.223 0.052 0.000 2.326 42 L HA 0.480 4.820 4.340 -0.001 0.000 0.278 42 L C 0.184 177.084 176.870 0.049 0.000 1.092 42 L CA -0.277 54.588 54.840 0.043 0.000 0.810 42 L CB 1.181 43.256 42.059 0.026 0.000 1.153 42 L HN 0.237 nan 8.230 nan 0.000 0.439 43 S N -0.107 115.630 115.700 0.061 0.000 2.578 43 S HA 0.403 4.873 4.470 -0.001 0.000 0.272 43 S C -0.633 174.032 174.600 0.108 0.000 1.145 43 S CA -0.874 57.357 58.200 0.052 0.000 0.835 43 S CB 1.083 64.386 63.200 0.172 0.000 1.104 43 S HN 0.835 nan 8.310 nan 0.000 0.458 44 H N -0.729 118.272 119.070 -0.115 0.000 2.826 44 H HA -0.041 4.515 4.556 -0.001 0.000 0.306 44 H C 0.029 175.300 175.328 -0.095 0.000 1.235 44 H CA 1.322 57.304 56.048 -0.110 0.000 1.150 44 H CB -2.048 27.678 29.762 -0.061 0.000 1.409 44 H HN 1.250 nan 8.280 nan 0.000 0.420 45 S N -1.792 113.860 115.700 -0.081 0.000 2.588 45 S HA 0.563 5.032 4.470 -0.001 0.000 0.275 45 S C 0.855 175.390 174.600 -0.108 0.000 1.130 45 S CA -0.823 57.340 58.200 -0.062 0.000 0.855 45 S CB 1.579 64.760 63.200 -0.032 0.000 1.116 45 S HN -0.028 nan 8.310 nan 0.000 0.472 46 I N 1.628 122.149 120.570 -0.081 0.000 2.264 46 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 46 I C 2.709 178.782 176.117 -0.072 0.000 1.111 46 I CA 1.534 62.784 61.300 -0.084 0.000 1.382 46 I CB -0.676 37.291 38.000 -0.056 0.000 1.060 46 I HN 0.857 nan 8.210 nan 0.000 0.418 47 R N 0.318 120.788 120.500 -0.050 0.000 2.062 47 R HA -0.072 4.268 4.340 -0.001 0.000 0.229 47 R C -0.126 176.157 176.300 -0.027 0.000 1.128 47 R CA 1.399 57.484 56.100 -0.026 0.000 0.960 47 R CB 0.054 30.346 30.300 -0.013 0.000 0.855 47 R HN 0.260 nan 8.270 nan 0.000 0.432 48 D N 0.586 120.956 120.400 -0.051 0.000 2.432 48 D HA 0.142 4.782 4.640 -0.001 0.000 0.265 48 D C -1.982 174.221 176.300 -0.161 0.000 1.160 48 D CA -1.474 52.495 54.000 -0.052 0.000 0.911 48 D CB 2.033 42.826 40.800 -0.012 0.000 1.052 48 D HN 0.131 nan 8.370 nan 0.000 0.508 49 P HA -0.022 nan 4.420 nan 0.000 0.226 49 P C -0.144 176.623 177.300 -0.888 0.000 1.161 49 P CA 0.307 63.001 63.100 -0.676 0.000 0.804 49 P CB 0.427 31.568 31.700 -0.932 0.000 0.829 50 F N 1.039 120.905 119.950 -0.140 0.000 2.425 50 F HA 0.320 4.846 4.527 -0.000 0.000 0.331 50 F C 1.532 177.288 175.800 -0.074 0.000 1.085 50 F CA -0.768 57.152 58.000 -0.133 0.000 1.028 50 F CB 0.501 39.449 39.000 -0.087 0.000 1.177 50 F HN -0.280 nan 8.300 nan 0.000 0.487 51 T N -0.770 113.852 114.554 0.114 0.000 2.899 51 T HA 0.428 4.778 4.350 -0.001 0.000 0.295 51 T C 1.183 175.945 174.700 0.105 0.000 1.033 51 T CA -0.328 61.838 62.100 0.109 0.000 1.084 51 T CB 1.490 70.434 68.868 0.128 0.000 0.979 51 T HN 0.770 nan 8.240 nan 0.000 0.532 52 A N 2.770 125.640 122.820 0.084 0.000 1.915 52 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 52 A C 2.510 180.124 177.584 0.049 0.000 1.198 52 A CA 2.478 54.554 52.037 0.065 0.000 0.647 52 A CB -1.876 17.160 19.000 0.061 0.000 0.825 52 A HN 1.214 nan 8.150 nan 0.000 0.456 53 G N -0.602 108.230 108.800 0.054 0.000 2.514 53 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 53 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 53 G C 1.403 176.320 174.900 0.029 0.000 1.198 53 G CA 1.178 46.302 45.100 0.040 0.000 0.780 53 G HN 0.697 nan 8.290 nan 0.000 0.565 54 E N 0.238 120.467 120.200 0.048 0.000 2.058 54 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 54 E C 2.764 179.345 176.600 -0.032 0.000 0.997 54 E CA 0.980 57.395 56.400 0.025 0.000 0.801 54 E CB -0.122 29.632 29.700 0.091 0.000 0.746 54 E HN 0.304 nan 8.360 nan 0.000 0.450 55 R N 0.329 120.823 120.500 -0.009 0.000 2.148 55 R HA -0.068 4.271 4.340 -0.001 0.000 0.227 55 R C 2.243 178.487 176.300 -0.093 0.000 1.103 55 R CA 0.608 56.674 56.100 -0.057 0.000 0.983 55 R CB -0.296 30.002 30.300 -0.004 0.000 0.874 55 R HN 0.025 nan 8.270 nan 0.000 0.451 56 V N 0.851 120.732 119.914 -0.056 0.000 2.667 56 V HA -0.171 3.949 4.120 -0.001 0.000 0.252 56 V C 2.121 178.168 176.094 -0.078 0.000 1.065 56 V CA 1.525 63.786 62.300 -0.065 0.000 1.083 56 V CB -0.315 31.494 31.823 -0.023 0.000 0.692 56 V HN 0.374 nan 8.190 nan 0.000 0.468 57 M N -0.956 118.604 119.600 -0.066 0.000 2.193 57 M HA -0.117 4.362 4.480 -0.001 0.000 0.265 57 M C 2.192 178.435 176.300 -0.094 0.000 1.071 57 M CA 1.776 57.039 55.300 -0.061 0.000 1.140 57 M CB -0.032 32.545 32.600 -0.039 0.000 1.369 57 M HN 0.216 nan 8.290 nan 0.000 0.423 58 M N 0.297 119.824 119.600 -0.122 0.000 2.065 58 M HA -0.246 4.233 4.480 -0.001 0.000 0.259 58 M C 1.995 178.158 176.300 -0.228 0.000 1.069 58 M CA 1.591 56.814 55.300 -0.129 0.000 1.110 58 M CB -0.669 31.857 32.600 -0.123 0.000 1.328 58 M HN 0.276 nan 8.290 nan 0.000 0.405 59 L N -0.079 120.895 121.223 -0.416 0.000 1.955 59 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 59 L C 2.613 179.242 176.870 -0.402 0.000 1.072 59 L CA 2.073 56.494 54.840 -0.697 0.000 0.755 59 L CB -1.209 40.456 42.059 -0.657 0.000 0.888 59 L HN 0.300 nan 8.230 nan 0.000 0.432 60 T N -0.718 113.702 114.554 -0.223 0.000 2.721 60 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 60 T C 1.902 176.561 174.700 -0.068 0.000 1.038 60 T CA 1.358 63.405 62.100 -0.088 0.000 1.145 60 T CB -0.155 68.701 68.868 -0.020 0.000 0.858 60 T HN 0.135 nan 8.240 nan 0.000 0.459 61 K N 0.867 121.221 120.400 -0.076 0.000 2.167 61 K HA 0.269 4.589 4.320 -0.001 0.000 0.203 61 K C 2.511 179.096 176.600 -0.026 0.000 1.052 61 K CA 0.971 57.237 56.287 -0.036 0.000 0.956 61 K CB -0.568 31.918 32.500 -0.024 0.000 0.735 61 K HN 0.389 nan 8.250 nan 0.000 0.451 62 A N 1.211 124.007 122.820 -0.039 0.000 1.898 62 A HA -0.011 4.309 4.320 -0.001 0.000 0.214 62 A C 2.207 179.787 177.584 -0.008 0.000 1.183 62 A CA 0.763 52.827 52.037 0.045 0.000 0.622 62 A CB -0.535 18.623 19.000 0.263 0.000 0.824 62 A HN 0.155 nan 8.150 nan 0.000 0.444 63 L N -0.054 121.082 121.223 -0.145 0.000 2.265 63 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 63 L C 2.594 179.414 176.870 -0.084 0.000 1.117 63 L CA 1.245 55.942 54.840 -0.239 0.000 0.782 63 L CB -0.359 41.255 42.059 -0.742 0.000 0.914 63 L HN 0.332 nan 8.230 nan 0.000 0.441 64 S N -0.718 114.971 115.700 -0.019 0.000 2.371 64 S HA -0.151 4.319 4.470 -0.001 0.000 0.221 64 S C 1.837 176.448 174.600 0.017 0.000 1.036 64 S CA 0.647 58.868 58.200 0.035 0.000 0.965 64 S CB -0.044 63.181 63.200 0.041 0.000 0.845 64 S HN 0.400 nan 8.310 nan 0.000 0.475 65 E N 1.765 121.970 120.200 0.008 0.000 2.147 65 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 65 E C 0.509 177.112 176.600 0.006 0.000 1.005 65 E CA 0.995 57.400 56.400 0.008 0.000 0.810 65 E CB -0.112 29.595 29.700 0.010 0.000 0.736 65 E HN 0.350 nan 8.360 nan 0.000 0.460 66 N N 0.323 119.025 118.700 0.004 0.000 2.389 66 N HA 0.055 4.795 4.740 -0.001 0.000 0.237 66 N C -0.279 175.234 175.510 0.005 0.000 1.148 66 N CA 0.664 53.714 53.050 0.000 0.000 0.854 66 N CB 0.651 39.136 38.487 -0.003 0.000 1.115 66 N HN 0.210 nan 8.380 nan 0.000 0.492 67 G N 1.709 110.517 108.800 0.013 0.000 2.186 67 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.229 67 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.229 67 G C -0.224 174.696 174.900 0.034 0.000 0.553 67 G CA 0.182 45.296 45.100 0.023 0.000 1.032 67 G HN 0.425 nan 8.290 nan 0.000 0.354 68 I N 3.672 124.284 120.570 0.070 0.000 2.497 68 I HA 0.193 4.363 4.170 -0.001 0.000 0.284 68 I C -2.187 174.035 176.117 0.175 0.000 1.060 68 I CA -2.239 59.126 61.300 0.108 0.000 1.071 68 I CB 2.459 40.514 38.000 0.092 0.000 1.216 68 I HN 0.080 nan 8.210 nan 0.000 0.442 69 P HA -0.104 nan 4.420 nan 0.000 0.257 69 P C 0.744 177.992 177.300 -0.086 0.000 1.153 69 P CA 0.320 63.422 63.100 0.004 0.000 0.762 69 P CB 0.734 32.422 31.700 -0.019 0.000 0.743 70 A N 3.593 126.278 122.820 -0.225 0.000 2.125 70 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 70 A C 2.005 179.174 177.584 -0.692 0.000 1.156 70 A CA 1.766 53.395 52.037 -0.681 0.000 0.671 70 A CB -1.034 17.707 19.000 -0.432 0.000 0.794 70 A HN 0.572 nan 8.150 nan 0.000 0.459 71 S N -0.600 114.873 115.700 -0.379 0.000 2.515 71 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 71 S C 1.607 176.015 174.600 -0.320 0.000 0.987 71 S CA 0.653 58.664 58.200 -0.315 0.000 0.936 71 S CB -0.231 62.870 63.200 -0.165 0.000 0.766 71 S HN 0.668 nan 8.310 nan 0.000 0.528 72 R N 0.155 120.488 120.500 -0.278 0.000 2.312 72 R HA 0.246 4.586 4.340 -0.001 0.000 0.205 72 R C -0.358 175.890 176.300 -0.086 0.000 0.904 72 R CA 0.170 56.197 56.100 -0.121 0.000 1.052 72 R CB 0.148 30.457 30.300 0.015 0.000 1.014 72 R HN 0.740 nan 8.270 nan 0.000 0.503 73 Y N -2.576 117.537 120.300 -0.311 0.000 2.588 73 Y HA 0.585 5.135 4.550 -0.001 0.000 0.343 73 Y C -1.325 174.292 175.900 -0.472 0.000 1.065 73 Y CA -2.134 55.804 58.100 -0.270 0.000 1.038 73 Y CB 0.859 39.239 38.460 -0.132 0.000 1.297 73 Y HN -0.213 nan 8.280 nan 0.000 0.467 74 Y N 1.651 122.062 120.300 0.186 0.000 2.477 74 Y HA 0.702 5.252 4.550 -0.000 0.000 0.347 74 Y C -0.848 175.115 175.900 0.104 0.000 0.981 74 Y CA -1.385 56.768 58.100 0.089 0.000 1.033 74 Y CB 2.374 40.843 38.460 0.016 0.000 1.245 74 Y HN 0.573 nan 8.280 nan 0.000 0.455 75 I N 4.912 125.613 120.570 0.218 0.000 2.420 75 I HA 0.445 4.615 4.170 -0.001 0.000 0.282 75 I C -1.118 175.033 176.117 0.058 0.000 1.019 75 I CA -0.334 61.021 61.300 0.092 0.000 1.130 75 I CB 1.007 39.034 38.000 0.044 0.000 1.262 75 I HN 0.454 nan 8.210 nan 0.000 0.454 76 I N 7.863 128.449 120.570 0.027 0.000 2.447 76 I HA 0.390 4.560 4.170 -0.001 0.000 0.287 76 I C -2.513 173.605 176.117 0.001 0.000 1.023 76 I CA -2.021 59.283 61.300 0.007 0.000 1.083 76 I CB 2.171 40.160 38.000 -0.019 0.000 1.245 76 I HN 0.203 nan 8.210 nan 0.000 0.434 77 P HA 0.230 nan 4.420 nan 0.000 0.271 77 P C -0.977 176.348 177.300 0.041 0.000 1.218 77 P CA -0.259 62.861 63.100 0.033 0.000 0.780 77 P CB 0.973 32.695 31.700 0.037 0.000 0.901 78 V N 3.031 122.999 119.914 0.090 0.000 2.567 78 V HA 0.206 4.326 4.120 -0.001 0.000 0.298 78 V C -0.060 176.177 176.094 0.238 0.000 1.047 78 V CA -0.592 61.795 62.300 0.146 0.000 0.880 78 V CB 1.474 33.390 31.823 0.156 0.000 1.009 78 V HN 0.486 nan 8.190 nan 0.000 0.429 79 Q N 1.991 121.955 119.800 0.274 0.000 2.306 79 Q HA 0.311 4.651 4.340 -0.001 0.000 0.241 79 Q C -0.706 175.449 176.000 0.258 0.000 0.948 79 Q CA -0.603 55.332 55.803 0.220 0.000 0.886 79 Q CB 1.130 29.966 28.738 0.163 0.000 1.227 79 Q HN 0.617 nan 8.270 nan 0.000 0.457 80 D N 1.539 122.020 120.400 0.135 0.000 2.339 80 D HA 0.297 4.936 4.640 -0.001 0.000 0.245 80 D C -0.095 176.196 176.300 -0.015 0.000 1.115 80 D CA 0.024 54.061 54.000 0.062 0.000 0.917 80 D CB 0.688 41.472 40.800 -0.026 0.000 1.192 80 D HN 0.406 nan 8.370 nan 0.000 0.428 81 I N -2.325 118.207 120.570 -0.063 0.000 2.740 81 I HA 0.340 4.510 4.170 -0.001 0.000 0.303 81 I C 1.060 177.132 176.117 -0.075 0.000 1.044 81 I CA -0.893 60.344 61.300 -0.106 0.000 1.064 81 I CB 2.199 40.073 38.000 -0.210 0.000 1.249 81 I HN 0.307 nan 8.210 nan 0.000 0.433 82 E N 1.651 121.815 120.200 -0.059 0.000 2.478 82 E HA 0.036 4.386 4.350 -0.001 0.000 0.198 82 E C -0.243 176.332 176.600 -0.041 0.000 1.046 82 E CA 0.146 56.517 56.400 -0.049 0.000 0.870 82 E CB -0.045 29.633 29.700 -0.036 0.000 0.818 82 E HN 0.559 nan 8.360 nan 0.000 0.527 83 C N 2.560 121.842 119.300 -0.030 0.000 2.225 83 C HA 0.279 4.739 4.460 -0.001 0.000 0.323 83 C C 1.105 176.107 174.990 0.019 0.000 1.164 83 C CA -1.070 57.943 59.018 -0.009 0.000 1.565 83 C CB -0.163 27.577 27.740 -0.000 0.000 2.124 83 C HN 0.384 nan 8.230 nan 0.000 0.461 84 N N 2.310 121.011 118.700 0.000 0.000 2.149 84 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 84 N C 1.839 177.399 175.510 0.083 0.000 1.019 84 N CA 1.496 54.560 53.050 0.025 0.000 0.857 84 N CB -0.045 38.429 38.487 -0.021 0.000 0.997 84 N HN 0.821 nan 8.380 nan 0.000 0.426 85 A N -0.074 122.773 122.820 0.045 0.000 2.216 85 A HA 0.048 4.368 4.320 -0.001 0.000 0.214 85 A C 2.093 179.701 177.584 0.041 0.000 1.160 85 A CA 0.569 52.628 52.037 0.037 0.000 0.725 85 A CB -0.227 18.785 19.000 0.020 0.000 0.784 85 A HN 0.251 nan 8.150 nan 0.000 0.472 86 L N -3.306 117.955 121.223 0.064 0.000 2.609 86 L HA 0.086 4.425 4.340 -0.001 0.000 0.230 86 L C 2.008 178.939 176.870 0.102 0.000 1.087 86 L CA -0.045 54.829 54.840 0.058 0.000 0.874 86 L CB -0.090 41.991 42.059 0.037 0.000 1.114 86 L HN 0.661 nan 8.230 nan 0.000 0.488 87 W N 0.559 121.820 121.300 -0.066 0.000 2.304 87 W HA -0.279 4.381 4.660 -0.001 0.000 0.315 87 W C 2.127 178.612 176.519 -0.057 0.000 1.233 87 W CA 2.127 59.446 57.345 -0.043 0.000 1.261 87 W CB -0.539 28.882 29.460 -0.066 0.000 1.150 87 W HN -0.137 nan 8.180 nan 0.000 0.494 88 V N 0.751 120.480 119.914 -0.309 0.000 2.295 88 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 88 V C 2.456 178.344 176.094 -0.344 0.000 1.049 88 V CA 2.231 64.129 62.300 -0.669 0.000 1.024 88 V CB -1.654 29.733 31.823 -0.728 0.000 0.648 88 V HN 0.392 nan 8.190 nan 0.000 0.447 89 G N -1.347 107.363 108.800 -0.150 0.000 2.432 89 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.219 89 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.219 89 G C 1.399 176.284 174.900 -0.026 0.000 1.135 89 G CA 1.274 46.342 45.100 -0.054 0.000 0.767 89 G HN 0.666 nan 8.290 nan 0.000 0.550 90 H N 0.719 119.707 119.070 -0.137 0.000 2.270 90 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 90 H C 2.547 177.778 175.328 -0.161 0.000 1.077 90 H CA 1.529 57.511 56.048 -0.110 0.000 1.294 90 H CB -0.174 29.547 29.762 -0.069 0.000 1.371 90 H HN 0.170 nan 8.280 nan 0.000 0.491 91 I N 1.225 121.588 120.570 -0.345 0.000 2.151 91 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 91 I C 2.221 178.247 176.117 -0.153 0.000 1.080 91 I CA 1.610 62.691 61.300 -0.365 0.000 1.339 91 I CB -1.028 36.699 38.000 -0.455 0.000 1.039 91 I HN 0.390 nan 8.210 nan 0.000 0.409 92 K N 0.211 120.591 120.400 -0.033 0.000 2.063 92 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 92 K C 2.085 178.695 176.600 0.016 0.000 1.048 92 K CA 1.475 57.823 56.287 0.102 0.000 0.928 92 K CB -0.359 32.189 32.500 0.079 0.000 0.713 92 K HN 0.354 nan 8.250 nan 0.000 0.442 93 M N 1.019 120.591 119.600 -0.047 0.000 2.267 93 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 93 M C 1.341 177.595 176.300 -0.077 0.000 1.063 93 M CA 1.559 56.828 55.300 -0.053 0.000 1.090 93 M CB 0.085 32.654 32.600 -0.053 0.000 1.392 93 M HN 0.090 nan 8.290 nan 0.000 0.422 94 L N 0.249 121.395 121.223 -0.129 0.000 2.607 94 L HA 0.172 4.512 4.340 -0.001 0.000 0.228 94 L C 0.517 177.326 176.870 -0.103 0.000 1.123 94 L CA -0.227 54.536 54.840 -0.129 0.000 0.890 94 L CB -0.130 41.809 42.059 -0.201 0.000 1.103 94 L HN 0.304 nan 8.230 nan 0.000 0.468 95 T N -4.042 110.467 114.554 -0.074 0.000 2.906 95 T HA 0.582 4.932 4.350 -0.001 0.000 0.295 95 T C -2.769 171.893 174.700 -0.064 0.000 1.075 95 T CA -1.988 60.056 62.100 -0.093 0.000 1.005 95 T CB 2.057 70.860 68.868 -0.108 0.000 1.136 95 T HN -0.315 nan 8.240 nan 0.000 0.498 96 P HA 0.314 nan 4.420 nan 0.000 0.271 96 P C -2.616 174.700 177.300 0.026 0.000 1.233 96 P CA -1.060 61.926 63.100 -0.190 0.000 0.789 96 P CB -0.627 30.748 31.700 -0.541 0.000 0.951 97 P HA 0.111 nan 4.420 nan 0.000 0.267 97 P C -0.933 176.461 177.300 0.157 0.000 1.209 97 P CA 0.384 63.520 63.100 0.060 0.000 0.763 97 P CB -0.102 31.596 31.700 -0.005 0.000 0.816 98 F N 0.535 120.539 119.950 0.089 0.000 2.561 98 F HA 0.584 5.111 4.527 -0.001 0.000 0.321 98 F C 0.545 176.445 175.800 0.166 0.000 1.065 98 F CA -0.784 57.283 58.000 0.111 0.000 0.934 98 F CB 1.293 40.342 39.000 0.080 0.000 1.215 98 F HN 0.113 nan 8.300 nan 0.000 0.471 99 D N -0.019 120.530 120.400 0.249 0.000 2.338 99 D HA 0.064 4.704 4.640 -0.001 0.000 0.224 99 D C 0.159 176.566 176.300 0.178 0.000 0.967 99 D CA 0.696 54.761 54.000 0.109 0.000 0.896 99 D CB 0.440 41.284 40.800 0.074 0.000 1.028 99 D HN 0.524 nan 8.370 nan 0.000 0.493 100 R N 0.691 121.337 120.500 0.244 0.000 2.686 100 R HA 0.482 4.821 4.340 -0.001 0.000 0.283 100 R C -1.669 174.658 176.300 0.045 0.000 0.978 100 R CA -0.471 55.688 56.100 0.099 0.000 0.897 100 R CB 2.280 32.542 30.300 -0.064 0.000 1.192 100 R HN -0.266 nan 8.270 nan 0.000 0.457 101 V N 4.278 124.112 119.914 -0.134 0.000 2.459 101 V HA 0.404 4.524 4.120 -0.001 0.000 0.295 101 V C -1.172 174.709 176.094 -0.355 0.000 1.029 101 V CA -0.601 61.524 62.300 -0.292 0.000 0.874 101 V CB 1.489 32.963 31.823 -0.583 0.000 0.985 101 V HN 0.657 nan 8.190 nan 0.000 0.438 102 Y N 2.988 123.220 120.300 -0.114 0.000 2.342 102 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 102 Y C 0.470 176.352 175.900 -0.030 0.000 0.965 102 Y CA 0.014 58.090 58.100 -0.040 0.000 1.159 102 Y CB 1.886 40.336 38.460 -0.017 0.000 1.157 102 Y HN 0.639 nan 8.280 nan 0.000 0.486 103 S N 1.106 116.873 115.700 0.112 0.000 2.567 103 S HA 0.603 5.072 4.470 -0.001 0.000 0.270 103 S C 0.302 174.964 174.600 0.103 0.000 1.152 103 S CA -0.075 58.189 58.200 0.107 0.000 0.835 103 S CB 1.115 64.382 63.200 0.111 0.000 1.115 103 S HN 0.799 nan 8.310 nan 0.000 0.459 104 G N 1.771 110.628 108.800 0.094 0.000 2.850 104 G HA2 0.146 4.106 3.960 -0.001 0.000 0.211 104 G HA3 0.146 4.106 3.960 -0.001 0.000 0.211 104 G C 0.374 175.329 174.900 0.091 0.000 1.124 104 G CA -0.238 44.921 45.100 0.099 0.000 0.769 104 G HN 0.699 nan 8.290 nan 0.000 0.535 105 N N 1.283 120.035 118.700 0.086 0.000 2.475 105 N HA 0.118 4.857 4.740 -0.001 0.000 0.267 105 N C -1.624 173.938 175.510 0.086 0.000 1.169 105 N CA -1.170 51.926 53.050 0.076 0.000 0.947 105 N CB 2.274 40.801 38.487 0.067 0.000 1.061 105 N HN -0.145 nan 8.380 nan 0.000 0.466 106 P HA -0.139 nan 4.420 nan 0.000 0.215 106 P C 1.632 178.978 177.300 0.077 0.000 1.157 106 P CA 0.611 63.752 63.100 0.068 0.000 0.868 106 P CB 0.199 31.928 31.700 0.048 0.000 0.788 107 L N -0.406 120.850 121.223 0.055 0.000 2.012 107 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 107 L C 2.143 179.083 176.870 0.116 0.000 1.073 107 L CA 1.935 56.803 54.840 0.047 0.000 0.748 107 L CB -1.221 40.827 42.059 -0.019 0.000 0.891 107 L HN -0.193 nan 8.230 nan 0.000 0.431 108 V N -0.648 119.362 119.914 0.160 0.000 2.427 108 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 108 V C 2.576 178.919 176.094 0.416 0.000 1.051 108 V CA 1.887 64.419 62.300 0.387 0.000 1.048 108 V CB -0.606 31.461 31.823 0.407 0.000 0.666 108 V HN 0.552 nan 8.190 nan 0.000 0.456 109 Q N -0.434 119.517 119.800 0.252 0.000 2.020 109 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 109 Q C 2.498 178.620 176.000 0.205 0.000 0.982 109 Q CA 2.083 58.011 55.803 0.208 0.000 0.838 109 Q CB -0.175 28.643 28.738 0.132 0.000 0.899 109 Q HN 0.430 nan 8.270 nan 0.000 0.423 110 R N 0.573 121.167 120.500 0.158 0.000 2.066 110 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 110 R C 2.009 178.390 176.300 0.136 0.000 1.131 110 R CA 1.316 57.491 56.100 0.124 0.000 0.955 110 R CB -0.624 29.727 30.300 0.086 0.000 0.851 110 R HN 0.233 nan 8.270 nan 0.000 0.432 111 L N -0.637 120.675 121.223 0.149 0.000 1.971 111 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 111 L C 2.316 179.213 176.870 0.045 0.000 1.072 111 L CA 1.810 56.708 54.840 0.096 0.000 0.758 111 L CB -0.566 41.579 42.059 0.144 0.000 0.889 111 L HN 0.189 nan 8.230 nan 0.000 0.433 112 F N -0.653 119.374 119.950 0.129 0.000 2.216 112 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 112 F C 2.941 178.819 175.800 0.131 0.000 1.085 112 F CA 1.591 59.633 58.000 0.070 0.000 1.326 112 F CB -0.284 38.739 39.000 0.038 0.000 1.027 112 F HN 0.042 nan 8.300 nan 0.000 0.497 113 S N -0.059 115.815 115.700 0.290 0.000 2.345 113 S HA -0.181 4.288 4.470 -0.001 0.000 0.220 113 S C 1.934 176.628 174.600 0.157 0.000 1.031 113 S CA 1.368 59.694 58.200 0.209 0.000 0.996 113 S CB -0.307 62.984 63.200 0.152 0.000 0.882 113 S HN 0.411 nan 8.310 nan 0.000 0.445 114 E N 0.429 120.700 120.200 0.119 0.000 2.331 114 E HA -0.153 4.197 4.350 -0.001 0.000 0.199 114 E C 1.109 177.760 176.600 0.085 0.000 1.008 114 E CA 0.855 57.304 56.400 0.082 0.000 0.843 114 E CB -0.148 29.587 29.700 0.059 0.000 0.761 114 E HN 0.551 nan 8.360 nan 0.000 0.507 115 D N -0.598 119.875 120.400 0.122 0.000 2.339 115 D HA -0.012 4.628 4.640 -0.001 0.000 0.217 115 D C 0.986 177.413 176.300 0.211 0.000 1.050 115 D CA 0.624 54.712 54.000 0.147 0.000 0.856 115 D CB 0.429 41.305 40.800 0.126 0.000 0.922 115 D HN 0.270 nan 8.370 nan 0.000 0.518 116 G N 0.505 109.411 108.800 0.177 0.000 2.141 116 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.242 116 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.242 116 G C -0.104 174.835 174.900 0.065 0.000 0.982 116 G CA 0.053 45.206 45.100 0.088 0.000 0.662 116 G HN 0.292 nan 8.290 nan 0.000 0.527 117 Y N 0.409 120.751 120.300 0.070 0.000 2.354 117 Y HA 0.544 5.093 4.550 -0.001 0.000 0.322 117 Y C 0.879 176.809 175.900 0.050 0.000 1.253 117 Y CA -0.815 57.324 58.100 0.065 0.000 1.272 117 Y CB 0.826 39.392 38.460 0.176 0.000 1.255 117 Y HN 0.217 nan 8.280 nan 0.000 0.500 118 E N 1.577 121.868 120.200 0.152 0.000 2.257 118 E HA 0.382 4.732 4.350 -0.001 0.000 0.278 118 E C -1.519 175.108 176.600 0.045 0.000 1.049 118 E CA -0.235 56.202 56.400 0.062 0.000 0.876 118 E CB 0.521 30.225 29.700 0.006 0.000 1.035 118 E HN 0.403 nan 8.360 nan 0.000 0.419 119 V N 3.929 123.859 119.914 0.026 0.000 2.555 119 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 119 V C 0.106 176.159 176.094 -0.067 0.000 1.038 119 V CA -0.636 61.655 62.300 -0.015 0.000 0.887 119 V CB 1.773 33.639 31.823 0.072 0.000 0.991 119 V HN 0.784 nan 8.190 nan 0.000 0.434 120 T N 2.423 116.889 114.554 -0.147 0.000 2.868 120 T HA 0.741 5.091 4.350 -0.001 0.000 0.306 120 T C -0.536 174.153 174.700 -0.018 0.000 1.224 120 T CA 0.188 62.225 62.100 -0.106 0.000 1.012 120 T CB 1.778 70.532 68.868 -0.190 0.000 1.221 120 T HN 1.143 nan 8.240 nan 0.000 0.499 121 A N 3.256 126.119 122.820 0.071 0.000 2.332 121 A HA 0.733 5.053 4.320 -0.001 0.000 0.258 121 A C -2.490 175.235 177.584 0.235 0.000 1.087 121 A CA -1.275 50.844 52.037 0.135 0.000 0.802 121 A CB -0.474 18.598 19.000 0.121 0.000 1.042 121 A HN 0.668 nan 8.150 nan 0.000 0.489 122 P HA 0.120 nan 4.420 nan 0.000 0.269 122 P C -1.859 175.541 177.300 0.167 0.000 1.209 122 P CA -0.877 62.346 63.100 0.206 0.000 0.776 122 P CB 0.203 31.965 31.700 0.103 0.000 0.876 123 P HA 0.030 nan 4.420 nan 0.000 0.237 123 P C -0.298 177.054 177.300 0.087 0.000 1.178 123 P CA 1.130 64.290 63.100 0.101 0.000 0.766 123 P CB 0.509 32.245 31.700 0.061 0.000 0.876 124 L N -0.771 120.507 121.223 0.093 0.000 2.482 124 L HA 0.467 4.807 4.340 -0.001 0.000 0.263 124 L C -0.994 175.957 176.870 0.134 0.000 0.957 124 L CA -1.040 53.866 54.840 0.111 0.000 0.836 124 L CB 2.645 44.754 42.059 0.083 0.000 1.324 124 L HN -0.210 nan 8.230 nan 0.000 0.406 125 F N 3.528 123.475 119.950 -0.004 0.000 2.458 125 F HA 0.561 5.088 4.527 -0.001 0.000 0.336 125 F C -0.741 175.030 175.800 -0.047 0.000 1.114 125 F CA -0.678 57.268 58.000 -0.091 0.000 0.987 125 F CB 1.061 40.016 39.000 -0.076 0.000 1.130 125 F HN 0.359 nan 8.300 nan 0.000 0.458 126 Y N 3.757 124.021 120.300 -0.060 0.000 2.341 126 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 126 Y C -0.055 175.971 175.900 0.210 0.000 1.014 126 Y CA -1.542 56.608 58.100 0.082 0.000 1.111 126 Y CB 0.601 39.035 38.460 -0.043 0.000 1.194 126 Y HN 0.506 nan 8.280 nan 0.000 0.462 127 R N 2.472 123.300 120.500 0.547 0.000 2.758 127 R HA -0.080 4.260 4.340 -0.001 0.000 0.263 127 R C 0.222 176.742 176.300 0.366 0.000 1.010 127 R CA 0.281 56.652 56.100 0.452 0.000 1.114 127 R CB 0.414 30.943 30.300 0.382 0.000 0.985 127 R HN 0.823 nan 8.270 nan 0.000 0.439 128 D N 1.778 122.301 120.400 0.205 0.000 2.149 128 D HA -0.209 4.431 4.640 -0.001 0.000 0.198 128 D C 1.739 178.026 176.300 -0.022 0.000 0.990 128 D CA 1.219 55.289 54.000 0.117 0.000 0.839 128 D CB -0.208 40.638 40.800 0.075 0.000 0.948 128 D HN 0.503 nan 8.370 nan 0.000 0.460 129 R N 0.111 120.499 120.500 -0.186 0.000 2.198 129 R HA -0.226 4.114 4.340 -0.001 0.000 0.258 129 R C 0.800 176.726 176.300 -0.624 0.000 1.173 129 R CA 1.411 57.216 56.100 -0.492 0.000 0.991 129 R CB -0.200 29.608 30.300 -0.819 0.000 0.879 129 R HN 0.323 nan 8.270 nan 0.000 0.460 130 Y N -0.227 120.034 120.300 -0.065 0.000 2.636 130 Y HA 0.245 4.794 4.550 -0.000 0.000 0.260 130 Y C 0.638 176.228 175.900 -0.516 0.000 1.177 130 Y CA -0.312 57.633 58.100 -0.258 0.000 1.209 130 Y CB 0.376 38.650 38.460 -0.311 0.000 1.166 130 Y HN 0.030 nan 8.280 nan 0.000 0.531 131 S N -0.611 115.021 115.700 -0.114 0.000 2.645 131 S HA 0.360 4.830 4.470 -0.001 0.000 0.266 131 S C 1.736 176.370 174.600 0.057 0.000 1.258 131 S CA -0.117 58.080 58.200 -0.006 0.000 0.990 131 S CB 1.308 64.622 63.200 0.189 0.000 0.967 131 S HN 0.401 nan 8.310 nan 0.000 0.556 132 G N 0.514 109.477 108.800 0.271 0.000 2.450 132 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.220 132 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.220 132 G C 1.211 176.187 174.900 0.126 0.000 1.130 132 G CA 1.301 46.544 45.100 0.238 0.000 0.760 132 G HN 0.752 nan 8.290 nan 0.000 0.557 133 T N 0.544 115.157 114.554 0.099 0.000 2.684 133 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 133 T C 2.227 176.952 174.700 0.042 0.000 1.036 133 T CA 1.645 63.780 62.100 0.059 0.000 1.148 133 T CB -0.146 68.752 68.868 0.049 0.000 0.863 133 T HN 0.354 nan 8.240 nan 0.000 0.436 134 E N 0.824 121.041 120.200 0.028 0.000 2.077 134 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 134 E C 2.146 178.772 176.600 0.044 0.000 0.989 134 E CA 0.830 57.236 56.400 0.008 0.000 0.800 134 E CB -0.673 28.999 29.700 -0.047 0.000 0.746 134 E HN 0.260 nan 8.360 nan 0.000 0.452 135 V N 0.318 120.272 119.914 0.067 0.000 2.295 135 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 135 V C 2.531 178.680 176.094 0.091 0.000 1.049 135 V CA 2.199 64.571 62.300 0.120 0.000 1.024 135 V CB -0.426 31.482 31.823 0.142 0.000 0.648 135 V HN 0.194 nan 8.190 nan 0.000 0.447 136 R N -0.397 120.140 120.500 0.061 0.000 2.073 136 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 136 R C 2.533 178.836 176.300 0.005 0.000 1.134 136 R CA 1.863 57.972 56.100 0.016 0.000 0.952 136 R CB -0.389 29.922 30.300 0.018 0.000 0.850 136 R HN 0.418 nan 8.270 nan 0.000 0.433 137 R N 0.446 120.960 120.500 0.024 0.000 2.127 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 137 R C 1.979 178.306 176.300 0.045 0.000 1.134 137 R CA 1.573 57.686 56.100 0.023 0.000 0.975 137 R CB 0.003 30.315 30.300 0.020 0.000 0.865 137 R HN 0.160 nan 8.270 nan 0.000 0.447 138 R N -0.154 120.396 120.500 0.083 0.000 2.062 138 R HA -0.032 4.307 4.340 -0.001 0.000 0.229 138 R C 2.413 178.828 176.300 0.192 0.000 1.128 138 R CA 1.862 58.052 56.100 0.149 0.000 0.960 138 R CB -0.305 30.124 30.300 0.215 0.000 0.855 138 R HN 0.280 nan 8.270 nan 0.000 0.432 139 M N 0.602 120.256 119.600 0.089 0.000 2.144 139 M HA -0.217 4.263 4.480 -0.001 0.000 0.260 139 M C 2.194 178.491 176.300 -0.005 0.000 1.067 139 M CA 1.709 56.945 55.300 -0.108 0.000 1.095 139 M CB -0.382 31.968 32.600 -0.417 0.000 1.365 139 M HN 0.159 nan 8.290 nan 0.000 0.406 140 L N -0.319 120.904 121.223 -0.001 0.000 2.068 140 L HA -0.141 4.199 4.340 -0.001 0.000 0.204 140 L C 1.156 178.046 176.870 0.033 0.000 1.076 140 L CA 0.861 55.704 54.840 0.004 0.000 0.753 140 L CB -0.308 41.744 42.059 -0.011 0.000 0.910 140 L HN 0.235 nan 8.230 nan 0.000 0.439 141 D N -0.472 119.957 120.400 0.048 0.000 2.336 141 D HA -0.013 4.627 4.640 -0.001 0.000 0.228 141 D C -0.169 176.174 176.300 0.071 0.000 1.120 141 D CA 0.230 54.259 54.000 0.049 0.000 0.839 141 D CB -0.056 40.767 40.800 0.038 0.000 0.932 141 D HN 0.153 nan 8.370 nan 0.000 0.509 142 D N 0.269 120.734 120.400 0.108 0.000 2.772 142 D HA -0.126 4.513 4.640 -0.001 0.000 0.233 142 D C 0.854 177.227 176.300 0.122 0.000 1.143 142 D CA 1.003 55.084 54.000 0.135 0.000 0.700 142 D CB -1.120 39.733 40.800 0.089 0.000 1.076 142 D HN 0.375 nan 8.370 nan 0.000 0.430 143 G N 0.042 108.931 108.800 0.148 0.000 2.525 143 G HA2 0.276 4.235 3.960 -0.001 0.000 0.287 143 G HA3 0.276 4.235 3.960 -0.001 0.000 0.287 143 G C -0.146 174.812 174.900 0.096 0.000 1.350 143 G CA -0.233 44.928 45.100 0.103 0.000 1.039 143 G HN 0.080 nan 8.290 nan 0.000 0.513 144 D N 0.372 120.791 120.400 0.031 0.000 2.494 144 D HA 0.086 4.725 4.640 -0.001 0.000 0.217 144 D C 1.375 177.675 176.300 -0.000 0.000 1.153 144 D CA -0.827 53.135 54.000 -0.063 0.000 0.954 144 D CB -0.168 40.591 40.800 -0.067 0.000 1.034 144 D HN 0.529 nan 8.370 nan 0.000 0.518 145 W N 3.407 124.710 121.300 0.005 0.000 2.494 145 W HA 0.031 4.691 4.660 -0.001 0.000 0.286 145 W C 1.229 177.750 176.519 0.003 0.000 1.218 145 W CA -0.275 57.075 57.345 0.008 0.000 1.313 145 W CB -0.589 28.886 29.460 0.025 0.000 1.105 145 W HN 0.187 nan 8.180 nan 0.000 0.561 146 R N 1.722 121.903 120.500 -0.532 0.000 2.117 146 R HA -0.194 4.146 4.340 -0.001 0.000 0.243 146 R C 2.620 178.833 176.300 -0.144 0.000 1.143 146 R CA 2.721 58.554 56.100 -0.445 0.000 0.968 146 R CB -0.744 29.116 30.300 -0.735 0.000 0.863 146 R HN 0.292 nan 8.270 nan 0.000 0.444 147 S N 1.360 116.986 115.700 -0.125 0.000 2.356 147 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 147 S C 1.964 176.558 174.600 -0.009 0.000 1.032 147 S CA 0.967 59.130 58.200 -0.060 0.000 1.005 147 S CB -0.551 62.620 63.200 -0.048 0.000 0.867 147 S HN 0.256 nan 8.310 nan 0.000 0.449 148 L N 1.068 122.311 121.223 0.033 0.000 2.642 148 L HA 0.202 4.542 4.340 -0.001 0.000 0.236 148 L C 0.128 177.013 176.870 0.025 0.000 1.169 148 L CA 0.377 55.244 54.840 0.044 0.000 0.851 148 L CB -0.735 41.363 42.059 0.066 0.000 0.968 148 L HN 0.309 nan 8.230 nan 0.000 0.453 149 L N -2.069 119.176 121.223 0.038 0.000 2.350 149 L HA 0.525 4.865 4.340 -0.001 0.000 0.260 149 L C -2.570 174.299 176.870 -0.002 0.000 1.015 149 L CA -2.241 52.615 54.840 0.027 0.000 0.821 149 L CB 1.586 43.719 42.059 0.124 0.000 1.370 149 L HN -0.352 nan 8.230 nan 0.000 0.416 150 P HA 0.076 nan 4.420 nan 0.000 0.271 150 P C 0.155 177.469 177.300 0.023 0.000 1.218 150 P CA -0.229 62.868 63.100 -0.005 0.000 0.780 150 P CB 0.810 32.523 31.700 0.022 0.000 0.901 151 E N 1.361 121.567 120.200 0.009 0.000 2.038 151 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 151 E C 1.895 178.513 176.600 0.030 0.000 1.000 151 E CA 2.125 58.532 56.400 0.011 0.000 0.803 151 E CB -0.815 28.883 29.700 -0.003 0.000 0.750 151 E HN 0.529 nan 8.360 nan 0.000 0.448 152 S N 0.220 115.937 115.700 0.028 0.000 2.423 152 S HA -0.156 4.314 4.470 -0.001 0.000 0.238 152 S C 2.203 176.823 174.600 0.033 0.000 1.028 152 S CA 1.529 59.745 58.200 0.027 0.000 1.000 152 S CB -0.644 62.569 63.200 0.022 0.000 0.797 152 S HN 0.055 nan 8.310 nan 0.000 0.487 153 V N 1.260 121.207 119.914 0.055 0.000 2.407 153 V HA -0.052 4.068 4.120 -0.001 0.000 0.245 153 V C 2.574 178.710 176.094 0.069 0.000 1.041 153 V CA 1.238 63.568 62.300 0.049 0.000 1.040 153 V CB -0.669 31.207 31.823 0.088 0.000 0.671 153 V HN 0.449 nan 8.190 nan 0.000 0.455 154 V N -0.015 119.979 119.914 0.133 0.000 2.407 154 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 154 V C 2.393 178.598 176.094 0.186 0.000 1.055 154 V CA 2.052 64.507 62.300 0.259 0.000 1.049 154 V CB -0.608 31.299 31.823 0.140 0.000 0.662 154 V HN 0.577 nan 8.190 nan 0.000 0.455 155 E N -0.134 120.122 120.200 0.093 0.000 2.047 155 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 155 E C 2.246 178.876 176.600 0.050 0.000 0.987 155 E CA 1.438 57.877 56.400 0.066 0.000 0.799 155 E CB -0.147 29.575 29.700 0.037 0.000 0.752 155 E HN 0.415 nan 8.360 nan 0.000 0.449 156 V N 1.212 121.137 119.914 0.019 0.000 2.343 156 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 156 V C 2.166 178.244 176.094 -0.026 0.000 1.051 156 V CA 1.511 63.801 62.300 -0.017 0.000 1.036 156 V CB -0.374 31.411 31.823 -0.064 0.000 0.654 156 V HN 0.324 nan 8.190 nan 0.000 0.451 157 I N 0.016 120.561 120.570 -0.041 0.000 2.361 157 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 157 I C 2.169 178.315 176.117 0.048 0.000 1.133 157 I CA 1.313 62.577 61.300 -0.060 0.000 1.413 157 I CB -0.415 37.494 38.000 -0.151 0.000 1.073 157 I HN 0.338 nan 8.210 nan 0.000 0.424 158 D N 0.540 121.006 120.400 0.111 0.000 2.103 158 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 158 D C 1.985 178.333 176.300 0.079 0.000 0.978 158 D CA 1.018 55.094 54.000 0.127 0.000 0.829 158 D CB -0.148 40.736 40.800 0.139 0.000 0.981 158 D HN 0.355 nan 8.370 nan 0.000 0.464 159 E N 0.667 120.903 120.200 0.059 0.000 2.023 159 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 159 E C 2.238 178.867 176.600 0.049 0.000 1.003 159 E CA 1.134 57.561 56.400 0.046 0.000 0.809 159 E CB -0.162 29.558 29.700 0.033 0.000 0.755 159 E HN 0.386 nan 8.360 nan 0.000 0.449 160 I N -1.752 118.851 120.570 0.054 0.000 3.334 160 I HA -0.030 4.140 4.170 -0.001 0.000 0.282 160 I C -0.296 175.866 176.117 0.074 0.000 1.313 160 I CA 0.849 62.191 61.300 0.070 0.000 1.396 160 I CB -0.695 37.364 38.000 0.099 0.000 1.054 160 I HN 0.164 nan 8.210 nan 0.000 0.495 161 N N 1.299 120.040 118.700 0.067 0.000 2.756 161 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 161 N C 1.095 176.634 175.510 0.049 0.000 1.062 161 N CA 0.128 53.211 53.050 0.055 0.000 0.696 161 N CB -1.214 37.297 38.487 0.040 0.000 0.946 161 N HN 0.728 nan 8.380 nan 0.000 0.548 162 G N -0.027 108.827 108.800 0.091 0.000 2.440 162 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 162 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 162 G C 1.418 176.291 174.900 -0.045 0.000 1.154 162 G CA 1.212 46.400 45.100 0.146 0.000 0.767 162 G HN 0.287 nan 8.290 nan 0.000 0.552 163 V N 0.422 120.278 119.914 -0.098 0.000 2.295 163 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 163 V C 2.615 178.683 176.094 -0.043 0.000 1.049 163 V CA 2.229 64.454 62.300 -0.125 0.000 1.024 163 V CB -0.462 31.321 31.823 -0.067 0.000 0.648 163 V HN 0.468 nan 8.190 nan 0.000 0.447 164 E N -0.107 120.091 120.200 -0.002 0.000 2.038 164 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 164 E C 2.495 179.106 176.600 0.019 0.000 1.000 164 E CA 1.793 58.204 56.400 0.018 0.000 0.803 164 E CB -0.186 29.527 29.700 0.021 0.000 0.750 164 E HN 0.424 nan 8.360 nan 0.000 0.448 165 R N 0.543 121.036 120.500 -0.011 0.000 2.082 165 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 165 R C 2.482 178.755 176.300 -0.044 0.000 1.136 165 R CA 1.777 57.865 56.100 -0.020 0.000 0.935 165 R CB -0.512 29.728 30.300 -0.099 0.000 0.842 165 R HN 0.212 nan 8.270 nan 0.000 0.430 166 I N 1.499 121.990 120.570 -0.132 0.000 2.335 166 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 166 I C 1.791 177.863 176.117 -0.075 0.000 1.129 166 I CA 1.725 62.935 61.300 -0.150 0.000 1.402 166 I CB -0.107 37.772 38.000 -0.202 0.000 1.069 166 I HN 0.173 nan 8.210 nan 0.000 0.424 167 K N -1.048 119.331 120.400 -0.034 0.000 2.062 167 K HA -0.207 4.113 4.320 -0.001 0.000 0.205 167 K C 2.230 178.839 176.600 0.014 0.000 1.051 167 K CA 1.421 57.705 56.287 -0.006 0.000 0.941 167 K CB -0.311 32.200 32.500 0.018 0.000 0.719 167 K HN 0.437 nan 8.250 nan 0.000 0.440 168 H N 1.064 120.116 119.070 -0.031 0.000 2.321 168 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 168 H C 1.710 177.025 175.328 -0.021 0.000 1.087 168 H CA 1.563 57.600 56.048 -0.019 0.000 1.319 168 H CB -0.177 29.579 29.762 -0.010 0.000 1.379 168 H HN 0.024 nan 8.280 nan 0.000 0.501 169 L N -0.265 120.930 121.223 -0.046 0.000 2.261 169 L HA -0.157 4.183 4.340 -0.001 0.000 0.216 169 L C 2.653 179.452 176.870 -0.119 0.000 1.114 169 L CA 0.854 55.642 54.840 -0.086 0.000 0.777 169 L CB -0.538 41.501 42.059 -0.033 0.000 0.910 169 L HN 0.428 nan 8.230 nan 0.000 0.440 170 A N -0.332 122.424 122.820 -0.107 0.000 1.970 170 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 170 A C 1.408 178.931 177.584 -0.102 0.000 1.170 170 A CA 0.474 52.459 52.037 -0.086 0.000 0.645 170 A CB -0.130 18.834 19.000 -0.060 0.000 0.816 170 A HN 0.248 nan 8.150 nan 0.000 0.447 171 K N 0.000 120.310 120.400 -0.150 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 171 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 171 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543