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 3ccr_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.663 176.600 0.105 0.000 0.988 4 K CA 0.000 56.348 56.287 0.101 0.000 0.838 4 K CB 0.000 32.603 32.500 0.172 0.000 1.064 5 P HA 0.288 nan 4.420 nan 0.000 0.271 5 P C 0.264 177.609 177.300 0.075 0.000 1.218 5 P CA -0.372 62.757 63.100 0.049 0.000 0.780 5 P CB 0.685 32.389 31.700 0.008 0.000 0.901 6 A N 1.366 124.230 122.820 0.073 0.000 2.206 6 A HA -0.079 4.241 4.320 -0.000 0.000 0.211 6 A C 2.006 179.611 177.584 0.035 0.000 1.158 6 A CA 1.163 53.260 52.037 0.099 0.000 0.761 6 A CB -1.133 17.915 19.000 0.080 0.000 0.801 6 A HN 0.608 nan 8.150 nan 0.000 0.473 7 S N 0.273 115.964 115.700 -0.016 0.000 2.383 7 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 7 S C 1.879 176.400 174.600 -0.130 0.000 1.030 7 S CA 1.703 59.870 58.200 -0.055 0.000 1.002 7 S CB -0.719 62.448 63.200 -0.056 0.000 0.829 7 S HN 0.561 nan 8.310 nan 0.000 0.467 8 M N -0.217 119.237 119.600 -0.243 0.000 2.279 8 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 8 M C 0.805 176.622 176.300 -0.804 0.000 1.062 8 M CA 1.524 56.467 55.300 -0.596 0.000 1.099 8 M CB -0.378 31.672 32.600 -0.916 0.000 1.394 8 M HN 0.479 nan 8.290 nan 0.000 0.426 9 Y N -1.781 118.510 120.300 -0.015 0.000 2.666 9 Y HA 0.219 4.769 4.550 -0.000 0.000 0.260 9 Y C 1.838 177.731 175.900 -0.012 0.000 1.089 9 Y CA -0.657 57.433 58.100 -0.016 0.000 1.246 9 Y CB -0.141 38.309 38.460 -0.017 0.000 1.353 9 Y HN 0.118 nan 8.280 nan 0.000 0.558 10 R N 0.506 121.061 120.500 0.091 0.000 2.189 10 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 10 R C -0.860 175.461 176.300 0.035 0.000 1.092 10 R CA 1.156 57.291 56.100 0.057 0.000 0.989 10 R CB -0.501 29.818 30.300 0.031 0.000 0.876 10 R HN 0.183 nan 8.270 nan 0.000 0.457 11 D N 0.723 121.138 120.400 0.024 0.000 2.229 11 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 11 D C -0.533 175.782 176.300 0.026 0.000 1.027 11 D CA -0.554 53.455 54.000 0.014 0.000 0.923 11 D CB 1.689 42.487 40.800 -0.004 0.000 1.174 11 D HN 0.020 nan 8.370 nan 0.000 0.443 12 I N 2.107 122.689 120.570 0.021 0.000 2.268 12 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 12 I C -0.176 175.952 176.117 0.018 0.000 1.125 12 I CA -0.141 61.176 61.300 0.027 0.000 1.236 12 I CB 0.236 38.252 38.000 0.026 0.000 1.469 12 I HN 0.416 nan 8.210 nan 0.000 0.512 13 D N 3.063 123.473 120.400 0.017 0.000 2.474 13 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 13 D C 0.388 176.691 176.300 0.004 0.000 1.120 13 D CA 0.001 54.004 54.000 0.005 0.000 0.836 13 D CB 0.439 41.234 40.800 -0.008 0.000 1.019 13 D HN 0.244 nan 8.370 nan 0.000 0.507 14 K N 0.337 120.745 120.400 0.014 0.000 2.258 14 K HA 0.586 4.906 4.320 -0.000 0.000 0.236 14 K C -2.521 174.094 176.600 0.026 0.000 1.008 14 K CA -1.866 54.426 56.287 0.007 0.000 0.869 14 K CB 0.941 33.436 32.500 -0.008 0.000 1.171 14 K HN -0.129 nan 8.250 nan 0.000 0.447 15 P HA 0.090 nan 4.420 nan 0.000 0.274 15 P C -1.327 176.029 177.300 0.093 0.000 1.246 15 P CA -0.464 62.666 63.100 0.049 0.000 0.795 15 P CB 0.503 32.230 31.700 0.044 0.000 1.006 16 A N 1.688 124.567 122.820 0.097 0.000 2.484 16 A HA 0.092 4.412 4.320 -0.000 0.000 0.268 16 A C -0.868 176.839 177.584 0.205 0.000 1.114 16 A CA 0.349 52.460 52.037 0.124 0.000 0.780 16 A CB -1.081 17.969 19.000 0.084 0.000 1.061 16 A HN 0.499 nan 8.150 nan 0.000 0.505 17 Y N 3.816 124.147 120.300 0.051 0.000 2.712 17 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 17 Y C 1.159 177.100 175.900 0.069 0.000 0.995 17 Y CA -0.248 57.891 58.100 0.066 0.000 1.283 17 Y CB 0.979 39.478 38.460 0.065 0.000 1.092 17 Y HN 0.735 nan 8.280 nan 0.000 0.519 18 T N -0.341 114.196 114.554 -0.029 0.000 2.993 18 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 18 T C 0.460 175.112 174.700 -0.081 0.000 0.939 18 T CA -0.316 61.746 62.100 -0.064 0.000 0.886 18 T CB 0.066 68.933 68.868 -0.002 0.000 1.209 18 T HN 0.243 nan 8.240 nan 0.000 0.518 19 R N 2.844 123.326 120.500 -0.031 0.000 2.630 19 R HA 0.259 4.599 4.340 -0.000 0.000 0.286 19 R C 1.092 177.393 176.300 0.002 0.000 1.391 19 R CA -0.088 56.047 56.100 0.058 0.000 1.027 19 R CB -0.559 29.921 30.300 0.299 0.000 1.099 19 R HN 0.520 nan 8.270 nan 0.000 0.525 20 R N 1.461 121.918 120.500 -0.070 0.000 2.200 20 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 20 R C 1.294 177.517 176.300 -0.129 0.000 1.127 20 R CA 1.286 57.333 56.100 -0.089 0.000 0.989 20 R CB 0.171 30.429 30.300 -0.070 0.000 0.869 20 R HN 0.558 nan 8.270 nan 0.000 0.459 21 E N -0.279 119.773 120.200 -0.247 0.000 2.526 21 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 21 E C 0.337 176.557 176.600 -0.633 0.000 1.091 21 E CA 1.023 57.148 56.400 -0.458 0.000 0.880 21 E CB 0.023 29.363 29.700 -0.599 0.000 0.873 21 E HN 0.555 nan 8.360 nan 0.000 0.527 22 Y N -0.184 120.103 120.300 -0.023 0.000 2.460 22 Y HA 0.343 4.893 4.550 -0.000 0.000 0.276 22 Y C 1.011 176.918 175.900 0.011 0.000 1.119 22 Y CA -0.626 57.475 58.100 0.001 0.000 1.181 22 Y CB 0.803 39.275 38.460 0.020 0.000 1.304 22 Y HN -0.142 nan 8.280 nan 0.000 0.536 23 I N 1.751 122.379 120.570 0.096 0.000 2.385 23 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 23 I C 0.036 176.166 176.117 0.021 0.000 0.988 23 I CA -0.386 60.936 61.300 0.036 0.000 1.265 23 I CB 1.508 39.406 38.000 -0.169 0.000 1.388 23 I HN 0.030 nan 8.210 nan 0.000 0.480 24 T N 0.390 114.978 114.554 0.055 0.000 2.883 24 T HA 0.649 4.999 4.350 -0.000 0.000 0.296 24 T C 0.475 175.203 174.700 0.047 0.000 1.117 24 T CA -0.266 61.857 62.100 0.039 0.000 1.006 24 T CB 1.742 70.635 68.868 0.043 0.000 1.191 24 T HN 1.088 nan 8.240 nan 0.000 0.508 25 G N 1.032 109.852 108.800 0.034 0.000 2.147 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 25 G C 0.047 174.965 174.900 0.031 0.000 1.005 25 G CA -0.007 45.114 45.100 0.036 0.000 0.713 25 G HN 1.062 nan 8.290 nan 0.000 0.515 26 I N 1.569 122.151 120.570 0.020 0.000 2.581 26 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 26 I C -1.368 174.764 176.117 0.023 0.000 1.129 26 I CA -1.592 59.714 61.300 0.010 0.000 1.397 26 I CB 0.318 38.313 38.000 -0.007 0.000 1.399 26 I HN -0.071 nan 8.210 nan 0.000 0.537 27 P HA 0.079 nan 4.420 nan 0.000 0.265 27 P C 0.369 177.727 177.300 0.096 0.000 1.193 27 P CA -0.177 62.961 63.100 0.064 0.000 0.765 27 P CB 0.525 32.274 31.700 0.082 0.000 0.823 28 G N 1.918 110.770 108.800 0.087 0.000 2.432 28 G HA2 0.157 4.117 3.960 -0.000 0.000 0.239 28 G HA3 0.157 4.117 3.960 -0.000 0.000 0.239 28 G C 0.117 175.102 174.900 0.142 0.000 1.291 28 G CA -0.302 44.853 45.100 0.090 0.000 0.863 28 G HN 0.517 nan 8.290 nan 0.000 0.560 29 S N 0.887 116.682 115.700 0.158 0.000 2.481 29 S HA 0.059 4.529 4.470 -0.000 0.000 0.282 29 S C 1.587 176.185 174.600 -0.002 0.000 1.243 29 S CA -0.320 58.002 58.200 0.203 0.000 1.078 29 S CB 0.323 63.628 63.200 0.175 0.000 0.916 29 S HN 0.589 nan 8.310 nan 0.000 0.495 30 K N 3.989 124.233 120.400 -0.261 0.000 2.280 30 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 30 K C 0.345 176.863 176.600 -0.138 0.000 1.047 30 K CA 0.638 56.762 56.287 -0.273 0.000 0.942 30 K CB -0.171 32.050 32.500 -0.464 0.000 0.739 30 K HN 0.674 nan 8.250 nan 0.000 0.457 31 I N 1.754 122.268 120.570 -0.093 0.000 2.671 31 I HA -0.145 4.025 4.170 -0.000 0.000 0.285 31 I C 1.504 177.587 176.117 -0.058 0.000 1.148 31 I CA -0.407 60.833 61.300 -0.099 0.000 1.386 31 I CB 0.870 38.774 38.000 -0.159 0.000 1.406 31 I HN 0.169 nan 8.210 nan 0.000 0.540 32 A N 6.746 129.530 122.820 -0.061 0.000 1.828 32 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 32 A C 0.611 178.201 177.584 0.010 0.000 1.203 32 A CA 1.371 53.398 52.037 -0.017 0.000 0.614 32 A CB -0.112 18.878 19.000 -0.017 0.000 0.844 32 A HN 0.792 nan 8.150 nan 0.000 0.445 33 Q N -3.349 116.436 119.800 -0.025 0.000 2.377 33 Q HA 0.615 4.955 4.340 -0.000 0.000 0.279 33 Q C -0.614 175.358 176.000 -0.047 0.000 1.049 33 Q CA -0.480 55.347 55.803 0.041 0.000 0.825 33 Q CB 1.145 29.931 28.738 0.079 0.000 1.401 33 Q HN 0.427 nan 8.270 nan 0.000 0.404 34 H N -0.325 118.749 119.070 0.008 0.000 2.520 34 H HA 0.219 4.775 4.556 -0.000 0.000 0.279 34 H C -0.349 175.019 175.328 0.068 0.000 0.990 34 H CA 0.315 56.355 56.048 -0.014 0.000 1.288 34 H CB 0.718 30.409 29.762 -0.119 0.000 1.446 34 H HN 0.186 nan 8.280 nan 0.000 0.538 35 K N 1.554 122.078 120.400 0.206 0.000 2.267 35 K HA 0.324 4.644 4.320 -0.000 0.000 0.282 35 K C -0.466 176.194 176.600 0.099 0.000 1.078 35 K CA 0.174 56.551 56.287 0.151 0.000 0.903 35 K CB 1.138 33.718 32.500 0.134 0.000 1.111 35 K HN 0.218 nan 8.250 nan 0.000 0.475 36 M N -0.050 119.601 119.600 0.086 0.000 2.755 36 M HA 0.478 4.958 4.480 -0.000 0.000 0.298 36 M C 0.782 177.032 176.300 -0.083 0.000 1.251 36 M CA -0.306 55.019 55.300 0.042 0.000 0.817 36 M CB 2.192 34.858 32.600 0.110 0.000 1.760 36 M HN 0.804 nan 8.290 nan 0.000 0.473 37 G N 1.119 109.755 108.800 -0.273 0.000 2.509 37 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 37 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 37 G C -0.522 174.144 174.900 -0.389 0.000 1.152 37 G CA -0.447 44.170 45.100 -0.806 0.000 0.951 37 G HN 0.676 nan 8.290 nan 0.000 0.559 38 R N 1.528 121.857 120.500 -0.286 0.000 2.666 38 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 38 R C 0.364 176.650 176.300 -0.025 0.000 1.266 38 R CA 0.024 56.062 56.100 -0.103 0.000 1.401 38 R CB 0.461 30.738 30.300 -0.038 0.000 1.145 38 R HN 0.623 nan 8.270 nan 0.000 0.581 39 K N 1.591 121.981 120.400 -0.017 0.000 2.978 39 K HA -0.038 4.282 4.320 -0.000 0.000 0.261 39 K C 0.279 176.895 176.600 0.026 0.000 1.181 39 K CA 0.398 56.698 56.287 0.022 0.000 1.164 39 K CB 0.230 32.749 32.500 0.033 0.000 1.331 39 K HN 0.496 nan 8.250 nan 0.000 0.266 40 Q N -0.113 119.704 119.800 0.029 0.000 2.142 40 Q HA 0.076 4.416 4.340 -0.000 0.000 0.216 40 Q C -0.385 175.631 176.000 0.027 0.000 0.708 40 Q CA -0.253 55.563 55.803 0.022 0.000 0.879 40 Q CB 0.617 29.363 28.738 0.012 0.000 1.261 40 Q HN 0.343 nan 8.270 nan 0.000 0.452 41 K N 1.841 122.271 120.400 0.049 0.000 2.144 41 K HA 0.129 4.449 4.320 -0.000 0.000 0.270 41 K C -0.805 175.845 176.600 0.084 0.000 1.005 41 K CA -0.246 56.077 56.287 0.059 0.000 0.932 41 K CB 0.771 33.333 32.500 0.103 0.000 1.021 41 K HN -0.078 nan 8.250 nan 0.000 0.462 42 D N 1.731 122.152 120.400 0.035 0.000 2.329 42 D HA 0.082 4.722 4.640 -0.000 0.000 0.246 42 D C 0.728 177.034 176.300 0.011 0.000 1.111 42 D CA -0.064 53.937 54.000 0.001 0.000 0.941 42 D CB 1.537 42.318 40.800 -0.032 0.000 1.169 42 D HN 0.657 nan 8.370 nan 0.000 0.441 43 A N 1.092 123.791 122.820 -0.203 0.000 2.015 43 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 43 A C 1.320 178.792 177.584 -0.187 0.000 1.163 43 A CA 1.120 52.815 52.037 -0.569 0.000 0.646 43 A CB -0.092 18.250 19.000 -1.097 0.000 0.806 43 A HN 0.414 nan 8.150 nan 0.000 0.448 44 D N 0.351 120.695 120.400 -0.092 0.000 2.317 44 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 44 D C 0.414 176.699 176.300 -0.024 0.000 0.966 44 D CA 0.719 54.699 54.000 -0.032 0.000 0.876 44 D CB -0.308 40.473 40.800 -0.033 0.000 0.927 44 D HN 0.337 nan 8.370 nan 0.000 0.519 45 D N -0.451 119.914 120.400 -0.059 0.000 2.363 45 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 45 D C -0.175 175.914 176.300 -0.353 0.000 1.020 45 D CA 0.391 54.269 54.000 -0.203 0.000 0.892 45 D CB -0.058 40.570 40.800 -0.286 0.000 0.900 45 D HN 0.304 nan 8.370 nan 0.000 0.531 46 Y N -0.791 119.506 120.300 -0.004 0.000 2.393 46 Y HA 0.280 4.830 4.550 -0.000 0.000 0.341 46 Y C -1.472 174.463 175.900 0.059 0.000 0.988 46 Y CA -2.170 55.959 58.100 0.048 0.000 1.078 46 Y CB 1.909 40.435 38.460 0.111 0.000 1.203 46 Y HN -0.218 nan 8.280 nan 0.000 0.453 47 P HA -0.092 nan 4.420 nan 0.000 0.215 47 P C -0.392 177.001 177.300 0.154 0.000 1.157 47 P CA 1.040 64.219 63.100 0.133 0.000 0.859 47 P CB 0.400 32.161 31.700 0.102 0.000 0.786 48 V N 0.659 120.685 119.914 0.188 0.000 2.427 48 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 48 V C -0.064 176.153 176.094 0.205 0.000 1.034 48 V CA -0.398 61.997 62.300 0.158 0.000 0.893 48 V CB 1.250 33.137 31.823 0.107 0.000 0.982 48 V HN 0.009 nan 8.190 nan 0.000 0.452 49 Q N 5.310 125.226 119.800 0.193 0.000 2.320 49 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 49 Q C -1.732 174.337 176.000 0.114 0.000 1.023 49 Q CA -0.451 55.489 55.803 0.229 0.000 0.744 49 Q CB 1.583 30.542 28.738 0.368 0.000 1.246 49 Q HN 0.763 nan 8.270 nan 0.000 0.462 50 I N 2.389 122.987 120.570 0.047 0.000 2.436 50 I HA 0.416 4.585 4.170 -0.000 0.000 0.289 50 I C -0.425 175.854 176.117 0.269 0.000 1.010 50 I CA -0.648 60.727 61.300 0.127 0.000 1.098 50 I CB 2.265 40.325 38.000 0.100 0.000 1.266 50 I HN 0.518 nan 8.210 nan 0.000 0.434 51 S N 5.462 121.296 115.700 0.223 0.000 2.664 51 S HA 0.636 5.106 4.470 -0.000 0.000 0.304 51 S C -0.807 173.761 174.600 -0.052 0.000 1.099 51 S CA -0.603 57.668 58.200 0.118 0.000 1.003 51 S CB 2.210 65.436 63.200 0.044 0.000 1.092 51 S HN 0.394 nan 8.310 nan 0.000 0.525 52 L N 2.393 123.405 121.223 -0.351 0.000 2.280 52 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 52 L C -1.271 175.512 176.870 -0.144 0.000 1.023 52 L CA -0.187 54.428 54.840 -0.375 0.000 0.819 52 L CB 0.239 41.908 42.059 -0.650 0.000 1.212 52 L HN 0.576 nan 8.230 nan 0.000 0.420 53 I N 5.554 126.086 120.570 -0.062 0.000 2.336 53 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 53 I C -0.369 175.729 176.117 -0.032 0.000 0.991 53 I CA -0.926 60.352 61.300 -0.037 0.000 1.227 53 I CB 1.722 39.715 38.000 -0.011 0.000 1.366 53 I HN 0.211 nan 8.210 nan 0.000 0.466 54 V N 6.990 126.879 119.914 -0.041 0.000 2.427 54 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 54 V C 1.147 177.222 176.094 -0.032 0.000 1.046 54 V CA -0.063 62.214 62.300 -0.038 0.000 0.970 54 V CB 0.795 32.591 31.823 -0.045 0.000 1.001 54 V HN 0.793 nan 8.190 nan 0.000 0.476 55 E N 3.001 123.179 120.200 -0.038 0.000 2.358 55 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 55 E C 0.147 176.730 176.600 -0.028 0.000 1.010 55 E CA 0.581 56.961 56.400 -0.033 0.000 0.856 55 E CB 0.420 30.094 29.700 -0.044 0.000 0.795 55 E HN 0.739 nan 8.360 nan 0.000 0.504 56 E N 0.470 120.653 120.200 -0.029 0.000 2.272 56 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 56 E C -1.132 175.458 176.600 -0.017 0.000 0.877 56 E CA -0.419 55.968 56.400 -0.022 0.000 0.755 56 E CB 2.096 31.782 29.700 -0.024 0.000 1.192 56 E HN -0.153 nan 8.360 nan 0.000 0.422 57 T N 2.043 116.590 114.554 -0.011 0.000 2.853 57 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 57 T C 0.187 174.885 174.700 -0.003 0.000 0.978 57 T CA -0.189 61.908 62.100 -0.006 0.000 1.152 57 T CB 0.002 68.869 68.868 -0.001 0.000 0.914 57 T HN 0.347 nan 8.240 nan 0.000 0.539 58 V N 1.263 121.176 119.914 -0.002 0.000 3.112 58 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 58 V C -1.501 174.600 176.094 0.010 0.000 1.364 58 V CA -1.335 60.968 62.300 0.005 0.000 1.058 58 V CB 2.211 34.035 31.823 0.001 0.000 1.079 58 V HN 0.650 nan 8.190 nan 0.000 0.463 59 Q N 1.003 120.816 119.800 0.021 0.000 2.325 59 Q HA 0.708 5.048 4.340 -0.000 0.000 0.270 59 Q C -1.648 174.365 176.000 0.021 0.000 1.020 59 Q CA -0.478 55.340 55.803 0.026 0.000 0.785 59 Q CB 2.489 31.258 28.738 0.051 0.000 1.259 59 Q HN 0.673 nan 8.270 nan 0.000 0.452 60 L N 2.936 124.158 121.223 -0.001 0.000 2.319 60 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 60 L C 0.094 176.957 176.870 -0.012 0.000 1.005 60 L CA -0.810 54.029 54.840 -0.002 0.000 0.828 60 L CB 1.237 43.283 42.059 -0.022 0.000 1.227 60 L HN 0.363 nan 8.230 nan 0.000 0.415 61 R N 1.320 121.821 120.500 0.002 0.000 2.643 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.270 61 R C 1.118 177.476 176.300 0.096 0.000 1.061 61 R CA -0.547 55.543 56.100 -0.016 0.000 1.107 61 R CB 0.567 30.864 30.300 -0.005 0.000 0.999 61 R HN 0.640 nan 8.270 nan 0.000 0.460 62 H N 1.513 120.550 119.070 -0.054 0.000 2.492 62 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 62 H C 1.569 176.872 175.328 -0.041 0.000 1.095 62 H CA 1.555 57.571 56.048 -0.053 0.000 1.281 62 H CB -0.655 29.080 29.762 -0.045 0.000 1.374 62 H HN 0.799 nan 8.280 nan 0.000 0.545 63 G N -0.613 108.338 108.800 0.251 0.000 2.464 63 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 63 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 63 G C 1.853 176.774 174.900 0.034 0.000 1.138 63 G CA 0.649 45.759 45.100 0.017 0.000 0.793 63 G HN 0.559 nan 8.290 nan 0.000 0.539 64 S N -0.637 115.103 115.700 0.067 0.000 2.458 64 S HA 0.106 4.576 4.470 -0.000 0.000 0.223 64 S C 2.170 176.800 174.600 0.050 0.000 1.019 64 S CA 0.082 58.314 58.200 0.053 0.000 0.937 64 S CB -0.058 63.175 63.200 0.056 0.000 0.788 64 S HN 0.105 nan 8.310 nan 0.000 0.511 65 L N 2.153 123.398 121.223 0.036 0.000 2.044 65 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 65 L C 2.484 179.370 176.870 0.027 0.000 1.075 65 L CA 2.027 56.872 54.840 0.009 0.000 0.747 65 L CB -1.065 40.969 42.059 -0.041 0.000 0.903 65 L HN 0.356 nan 8.230 nan 0.000 0.435 66 E N -0.287 119.908 120.200 -0.008 0.000 2.047 66 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 66 E C 2.143 178.744 176.600 0.003 0.000 0.987 66 E CA 1.530 57.914 56.400 -0.028 0.000 0.799 66 E CB -0.316 29.341 29.700 -0.072 0.000 0.752 66 E HN 0.345 nan 8.360 nan 0.000 0.449 67 A N 0.573 123.397 122.820 0.008 0.000 1.873 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 67 A C 2.507 180.107 177.584 0.027 0.000 1.193 67 A CA 3.074 55.119 52.037 0.013 0.000 0.629 67 A CB -1.339 17.671 19.000 0.017 0.000 0.826 67 A HN 0.492 nan 8.150 nan 0.000 0.447 68 S N -0.485 115.253 115.700 0.063 0.000 2.368 68 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 68 S C 2.110 176.734 174.600 0.040 0.000 1.029 68 S CA 1.267 59.514 58.200 0.079 0.000 0.988 68 S CB -0.537 62.764 63.200 0.168 0.000 0.838 68 S HN 0.579 nan 8.310 nan 0.000 0.462 69 R N 0.543 121.126 120.500 0.137 0.000 2.081 69 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 69 R C 2.327 178.601 176.300 -0.043 0.000 1.131 69 R CA 1.420 57.553 56.100 0.055 0.000 0.960 69 R CB -0.740 29.709 30.300 0.249 0.000 0.856 69 R HN 0.487 nan 8.270 nan 0.000 0.436 70 L N 1.134 122.350 121.223 -0.011 0.000 1.970 70 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 70 L C 2.394 179.243 176.870 -0.035 0.000 1.071 70 L CA 2.563 57.390 54.840 -0.021 0.000 0.751 70 L CB -0.943 41.107 42.059 -0.015 0.000 0.889 70 L HN 0.302 nan 8.230 nan 0.000 0.432 71 S N -1.029 114.650 115.700 -0.036 0.000 2.537 71 S HA -0.031 4.439 4.470 -0.000 0.000 0.240 71 S C 1.802 176.361 174.600 -0.069 0.000 0.981 71 S CA 0.772 58.947 58.200 -0.041 0.000 0.948 71 S CB -0.508 62.671 63.200 -0.036 0.000 0.759 71 S HN 0.510 nan 8.310 nan 0.000 0.531 72 A N 2.308 125.061 122.820 -0.112 0.000 1.901 72 A HA 0.168 4.488 4.320 -0.000 0.000 0.210 72 A C 2.172 179.677 177.584 -0.132 0.000 1.208 72 A CA 0.786 52.727 52.037 -0.160 0.000 0.644 72 A CB -0.820 18.004 19.000 -0.294 0.000 0.863 72 A HN 0.630 nan 8.150 nan 0.000 0.454 73 N N -0.370 118.264 118.700 -0.110 0.000 2.396 73 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 73 N C 1.903 177.382 175.510 -0.052 0.000 1.028 73 N CA 0.705 53.716 53.050 -0.066 0.000 0.893 73 N CB -0.102 38.385 38.487 0.001 0.000 0.967 73 N HN 0.499 nan 8.380 nan 0.000 0.440 74 R N -0.441 120.037 120.500 -0.037 0.000 2.115 74 R HA -0.151 4.189 4.340 -0.000 0.000 0.226 74 R C 2.021 178.295 176.300 -0.044 0.000 1.100 74 R CA 1.217 57.299 56.100 -0.029 0.000 0.980 74 R CB -0.238 30.053 30.300 -0.015 0.000 0.875 74 R HN 0.316 nan 8.270 nan 0.000 0.445 75 H N 0.273 119.262 119.070 -0.135 0.000 2.333 75 H HA 0.011 4.567 4.556 -0.000 0.000 0.302 75 H C 1.965 177.168 175.328 -0.209 0.000 1.075 75 H CA 1.785 57.743 56.048 -0.151 0.000 1.348 75 H CB -0.105 29.566 29.762 -0.152 0.000 1.393 75 H HN 0.097 nan 8.280 nan 0.000 0.509 76 L N -0.144 120.942 121.223 -0.229 0.000 2.042 76 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 76 L C 2.407 179.012 176.870 -0.442 0.000 1.076 76 L CA 1.310 55.864 54.840 -0.477 0.000 0.749 76 L CB -0.395 41.202 42.059 -0.772 0.000 0.893 76 L HN 0.382 nan 8.230 nan 0.000 0.432 77 I N -0.226 120.200 120.570 -0.240 0.000 2.226 77 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 77 I C 2.750 178.775 176.117 -0.152 0.000 1.100 77 I CA 1.308 62.549 61.300 -0.100 0.000 1.374 77 I CB -0.309 37.682 38.000 -0.014 0.000 1.057 77 I HN 0.290 nan 8.210 nan 0.000 0.413 78 K N 0.826 121.103 120.400 -0.204 0.000 2.032 78 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 78 K C 1.892 178.311 176.600 -0.303 0.000 1.048 78 K CA 1.507 57.658 56.287 -0.228 0.000 0.927 78 K CB 0.080 32.431 32.500 -0.248 0.000 0.712 78 K HN 0.214 nan 8.250 nan 0.000 0.441 79 E N 0.176 120.104 120.200 -0.453 0.000 2.230 79 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 79 E C 1.618 177.944 176.600 -0.456 0.000 0.987 79 E CA 0.582 56.661 56.400 -0.534 0.000 0.841 79 E CB 0.372 29.604 29.700 -0.780 0.000 0.783 79 E HN 0.384 nan 8.360 nan 0.000 0.481 80 L N -0.318 120.704 121.223 -0.335 0.000 2.808 80 L HA 0.312 4.652 4.340 -0.000 0.000 0.246 80 L C 0.643 177.473 176.870 -0.068 0.000 1.153 80 L CA -0.009 54.715 54.840 -0.194 0.000 0.956 80 L CB 0.254 42.217 42.059 -0.159 0.000 1.270 80 L HN 0.009 nan 8.230 nan 0.000 0.528 81 G N 1.064 109.812 108.800 -0.085 0.000 2.716 81 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 81 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 81 G C 0.320 175.242 174.900 0.038 0.000 1.337 81 G CA -0.358 44.726 45.100 -0.027 0.000 0.829 81 G HN 0.380 nan 8.290 nan 0.000 0.599 82 E N 0.458 120.676 120.200 0.029 0.000 2.331 82 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 82 E C 1.359 178.002 176.600 0.072 0.000 1.008 82 E CA 1.536 57.968 56.400 0.054 0.000 0.843 82 E CB 0.110 29.824 29.700 0.023 0.000 0.761 82 E HN 0.704 nan 8.360 nan 0.000 0.507 83 E N 0.081 120.319 120.200 0.064 0.000 2.995 83 E HA 0.171 4.521 4.350 -0.000 0.000 0.203 83 E C 0.246 176.888 176.600 0.069 0.000 0.980 83 E CA -0.438 55.987 56.400 0.042 0.000 1.172 83 E CB 1.196 30.908 29.700 0.020 0.000 1.088 83 E HN 0.103 nan 8.360 nan 0.000 0.463 84 G N 0.858 109.753 108.800 0.158 0.000 2.716 84 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.251 84 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.251 84 G C -0.169 174.860 174.900 0.216 0.000 1.224 84 G CA -0.299 44.924 45.100 0.205 0.000 0.891 84 G HN 0.109 nan 8.290 nan 0.000 0.561 85 D N -0.319 120.221 120.400 0.233 0.000 2.713 85 D HA 0.357 4.997 4.640 -0.000 0.000 0.229 85 D C -0.231 176.311 176.300 0.403 0.000 1.136 85 D CA -0.096 54.067 54.000 0.272 0.000 1.010 85 D CB -0.519 40.419 40.800 0.229 0.000 1.084 85 D HN 0.401 nan 8.370 nan 0.000 0.495 86 Y N -1.621 118.742 120.300 0.106 0.000 2.829 86 Y HA 0.605 5.155 4.550 -0.000 0.000 0.322 86 Y C -1.660 174.181 175.900 -0.099 0.000 1.357 86 Y CA -1.463 56.575 58.100 -0.104 0.000 1.081 86 Y CB 1.142 39.542 38.460 -0.100 0.000 1.339 86 Y HN -0.055 nan 8.280 nan 0.000 0.469 87 K N 1.763 122.056 120.400 -0.178 0.000 2.575 87 K HA 0.418 4.738 4.320 -0.000 0.000 0.271 87 K C -2.127 174.530 176.600 0.096 0.000 1.013 87 K CA -0.681 55.530 56.287 -0.126 0.000 0.939 87 K CB 1.556 34.040 32.500 -0.027 0.000 1.328 87 K HN 0.969 nan 8.250 nan 0.000 0.450 88 M N 2.162 121.849 119.600 0.146 0.000 2.654 88 M HA 0.515 4.995 4.480 -0.000 0.000 0.310 88 M C -1.049 175.348 176.300 0.162 0.000 1.211 88 M CA 0.012 55.392 55.300 0.132 0.000 0.947 88 M CB 2.317 35.019 32.600 0.169 0.000 1.647 88 M HN 0.881 nan 8.290 nan 0.000 0.481 89 T N 1.980 116.649 114.554 0.192 0.000 2.838 89 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 89 T C -1.702 173.168 174.700 0.283 0.000 1.113 89 T CA -0.798 61.435 62.100 0.221 0.000 1.008 89 T CB 1.744 70.733 68.868 0.203 0.000 1.259 89 T HN 0.592 nan 8.240 nan 0.000 0.520 90 L N 2.067 123.386 121.223 0.159 0.000 2.573 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.260 90 L C 0.872 177.739 176.870 -0.004 0.000 0.997 90 L CA -0.487 54.326 54.840 -0.045 0.000 0.890 90 L CB 1.070 43.048 42.059 -0.135 0.000 1.179 90 L HN 0.676 nan 8.230 nan 0.000 0.439 91 R N 1.325 121.816 120.500 -0.015 0.000 2.323 91 R HA 0.157 4.497 4.340 -0.000 0.000 0.198 91 R C -0.276 176.081 176.300 0.096 0.000 0.988 91 R CA -0.017 56.132 56.100 0.081 0.000 1.041 91 R CB -0.210 30.139 30.300 0.081 0.000 0.926 91 R HN 0.282 nan 8.270 nan 0.000 0.476 92 K N 1.246 121.612 120.400 -0.057 0.000 2.164 92 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 92 K C -0.960 175.531 176.600 -0.181 0.000 0.951 92 K CA -0.759 55.513 56.287 -0.025 0.000 0.844 92 K CB 1.224 33.666 32.500 -0.097 0.000 1.099 92 K HN -0.131 nan 8.250 nan 0.000 0.435 93 F N 2.611 122.487 119.950 -0.122 0.000 2.529 93 F HA 0.292 4.819 4.527 -0.000 0.000 0.320 93 F C -1.784 173.763 175.800 -0.422 0.000 1.118 93 F CA -2.332 55.518 58.000 -0.251 0.000 0.915 93 F CB 1.882 40.616 39.000 -0.444 0.000 1.161 93 F HN 0.264 nan 8.300 nan 0.000 0.445 94 P HA 0.043 nan 4.420 nan 0.000 0.264 94 P C 0.067 177.290 177.300 -0.129 0.000 1.537 94 P CA 0.303 63.334 63.100 -0.115 0.000 1.189 94 P CB 0.097 31.761 31.700 -0.060 0.000 1.687 95 H N 0.502 119.604 119.070 0.053 0.000 2.497 95 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 95 H C 0.909 176.234 175.328 -0.004 0.000 1.003 95 H CA 0.483 56.546 56.048 0.024 0.000 1.307 95 H CB 0.177 29.956 29.762 0.029 0.000 1.437 95 H HN 0.371 nan 8.280 nan 0.000 0.544 96 Q N 2.025 121.890 119.800 0.109 0.000 2.281 96 Q HA 0.171 4.511 4.340 -0.000 0.000 0.267 96 Q C -0.769 175.242 176.000 0.018 0.000 1.053 96 Q CA -0.116 55.730 55.803 0.072 0.000 0.905 96 Q CB 0.465 29.244 28.738 0.069 0.000 1.195 96 Q HN -0.038 nan 8.270 nan 0.000 0.398 97 V N 6.201 126.133 119.914 0.031 0.000 2.583 97 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 97 V C 0.250 176.410 176.094 0.110 0.000 1.051 97 V CA -0.425 61.882 62.300 0.011 0.000 1.010 97 V CB 0.659 32.425 31.823 -0.094 0.000 0.988 97 V HN 0.709 nan 8.190 nan 0.000 0.478 98 L N 5.336 126.545 121.223 -0.023 0.000 2.330 98 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 98 L C 0.064 176.912 176.870 -0.037 0.000 1.013 98 L CA -0.852 53.941 54.840 -0.080 0.000 0.816 98 L CB 1.846 43.651 42.059 -0.423 0.000 1.287 98 L HN 0.668 nan 8.230 nan 0.000 0.435 99 R N 0.479 120.981 120.500 0.004 0.000 3.018 99 R HA 0.776 5.116 4.340 -0.000 0.000 0.243 99 R C -1.305 175.039 176.300 0.073 0.000 1.315 99 R CA -1.029 55.060 56.100 -0.017 0.000 1.039 99 R CB 1.921 32.114 30.300 -0.179 0.000 1.315 99 R HN 0.584 nan 8.270 nan 0.000 0.492 100 E N 0.846 121.056 120.200 0.016 0.000 2.481 100 E HA 0.079 4.429 4.350 -0.000 0.000 0.301 100 E C -1.750 174.847 176.600 -0.005 0.000 0.948 100 E CA -0.566 55.861 56.400 0.044 0.000 0.804 100 E CB 1.484 31.244 29.700 0.101 0.000 1.265 100 E HN 0.508 nan 8.360 nan 0.000 0.406 101 N N 4.368 123.055 118.700 -0.022 0.000 2.448 101 N HA 0.110 4.849 4.740 -0.000 0.000 0.250 101 N C -0.969 174.544 175.510 0.004 0.000 1.136 101 N CA 0.067 53.109 53.050 -0.014 0.000 0.953 101 N CB 0.343 38.817 38.487 -0.020 0.000 1.251 101 N HN 0.438 nan 8.380 nan 0.000 0.502 115 G N 1.555 110.361 108.800 0.010 0.000 2.930 115 G HA2 0.204 4.164 3.960 -0.000 0.000 0.209 115 G HA3 0.204 4.164 3.960 -0.000 0.000 0.209 115 G C 0.644 175.549 174.900 0.008 0.000 2.018 115 G CA -0.198 44.906 45.100 0.007 0.000 0.751 115 G HN 0.379 nan 8.290 nan 0.000 0.770 116 M N 1.040 120.644 119.600 0.008 0.000 2.383 116 M HA 0.319 4.799 4.480 -0.000 0.000 0.247 116 M C 0.871 177.182 176.300 0.018 0.000 1.117 116 M CA -0.255 55.052 55.300 0.011 0.000 0.995 116 M CB -0.204 32.400 32.600 0.006 0.000 1.480 116 M HN 0.291 nan 8.290 nan 0.000 0.485 117 R N 1.292 121.802 120.500 0.018 0.000 2.298 117 R HA 0.424 4.764 4.340 -0.000 0.000 0.310 117 R C 0.292 176.610 176.300 0.031 0.000 1.068 117 R CA 0.727 56.839 56.100 0.021 0.000 0.957 117 R CB 0.433 30.743 30.300 0.016 0.000 1.003 117 R HN 0.290 nan 8.270 nan 0.000 0.454 118 A N 3.085 125.928 122.820 0.038 0.000 2.667 118 A HA -0.223 4.096 4.320 -0.000 0.000 0.298 118 A C 1.063 178.695 177.584 0.079 0.000 1.483 118 A CA 0.833 52.903 52.037 0.056 0.000 0.738 118 A CB -1.877 17.151 19.000 0.047 0.000 1.067 118 A HN 1.052 nan 8.150 nan 0.000 0.451 119 A N -0.651 122.217 122.820 0.080 0.000 2.172 119 A HA 0.326 4.645 4.320 -0.000 0.000 0.216 119 A C 0.649 178.290 177.584 0.095 0.000 1.154 119 A CA 0.858 52.937 52.037 0.070 0.000 0.701 119 A CB -0.227 18.800 19.000 0.044 0.000 0.789 119 A HN 1.586 nan 8.150 nan 0.000 0.465 120 F N 1.509 121.453 119.950 -0.009 0.000 2.571 120 F HA 0.370 4.897 4.527 -0.000 0.000 0.390 120 F C 1.231 177.034 175.800 0.005 0.000 1.043 120 F CA -0.024 57.968 58.000 -0.014 0.000 1.164 120 F CB 0.145 39.136 39.000 -0.014 0.000 1.049 120 F HN 0.147 nan 8.300 nan 0.000 0.552 121 G N 5.473 114.078 108.800 -0.325 0.000 2.569 121 G HA2 0.341 4.301 3.960 -0.000 0.000 0.249 121 G HA3 0.341 4.301 3.960 -0.000 0.000 0.249 121 G C -0.990 173.844 174.900 -0.110 0.000 1.216 121 G CA -0.940 44.056 45.100 -0.174 0.000 0.845 121 G HN 0.726 nan 8.290 nan 0.000 0.568 122 K N -0.010 120.390 120.400 -0.000 0.000 2.098 122 K HA 0.511 4.831 4.320 -0.000 0.000 0.261 122 K C -0.549 176.073 176.600 0.037 0.000 0.987 122 K CA -0.887 55.433 56.287 0.055 0.000 0.916 122 K CB 1.393 33.933 32.500 0.066 0.000 1.039 122 K HN 0.145 nan 8.250 nan 0.000 0.455 123 I N 2.631 123.242 120.570 0.069 0.000 2.742 123 I HA -0.141 4.029 4.170 -0.000 0.000 0.287 123 I C 0.982 177.111 176.117 0.020 0.000 1.186 123 I CA 0.338 61.670 61.300 0.054 0.000 1.417 123 I CB 0.777 38.820 38.000 0.072 0.000 1.377 123 I HN 0.708 nan 8.210 nan 0.000 0.556 124 V N 3.126 123.031 119.914 -0.015 0.000 3.612 124 V HA 0.786 4.906 4.120 -0.000 0.000 0.268 124 V C 0.680 176.731 176.094 -0.071 0.000 1.365 124 V CA 0.715 62.997 62.300 -0.029 0.000 1.044 124 V CB -0.074 31.737 31.823 -0.020 0.000 0.820 124 V HN 0.855 nan 8.190 nan 0.000 0.444 125 G N 0.318 109.034 108.800 -0.142 0.000 2.342 125 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 125 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 125 G C -0.952 173.754 174.900 -0.324 0.000 1.313 125 G CA 0.139 45.092 45.100 -0.244 0.000 0.830 125 G HN 0.706 nan 8.290 nan 0.000 0.506 126 T N -2.015 112.211 114.554 -0.547 0.000 2.861 126 T HA 0.867 5.217 4.350 -0.000 0.000 0.287 126 T C -0.024 174.447 174.700 -0.382 0.000 1.003 126 T CA 0.148 62.023 62.100 -0.376 0.000 0.977 126 T CB 1.751 70.471 68.868 -0.247 0.000 0.996 126 T HN 1.889 nan 8.240 nan 0.000 0.448 127 A N 1.787 124.486 122.820 -0.201 0.000 2.344 127 A HA 1.016 5.336 4.320 -0.000 0.000 0.307 127 A C -0.361 177.187 177.584 -0.061 0.000 1.151 127 A CA -1.025 50.937 52.037 -0.126 0.000 0.842 127 A CB 1.160 20.110 19.000 -0.083 0.000 1.350 127 A HN 1.579 nan 8.150 nan 0.000 0.459 128 A N 0.781 123.578 122.820 -0.038 0.000 2.332 128 A HA 0.632 4.952 4.320 -0.000 0.000 0.300 128 A C -0.144 177.439 177.584 -0.002 0.000 1.153 128 A CA -0.613 51.412 52.037 -0.021 0.000 0.764 128 A CB 0.572 19.542 19.000 -0.050 0.000 1.174 128 A HN 0.754 nan 8.150 nan 0.000 0.467 129 R N 0.891 121.407 120.500 0.028 0.000 2.491 129 R HA 0.483 4.823 4.340 -0.000 0.000 0.283 129 R C -1.062 175.248 176.300 0.016 0.000 1.072 129 R CA -0.019 56.098 56.100 0.028 0.000 1.048 129 R CB 1.065 31.393 30.300 0.047 0.000 0.983 129 R HN 0.404 nan 8.270 nan 0.000 0.450 130 V N 4.044 123.960 119.914 0.004 0.000 2.610 130 V HA 0.075 4.195 4.120 -0.000 0.000 0.298 130 V C -0.505 175.585 176.094 -0.006 0.000 1.067 130 V CA -0.939 61.356 62.300 -0.009 0.000 0.894 130 V CB 1.782 33.584 31.823 -0.036 0.000 1.015 130 V HN 0.668 nan 8.190 nan 0.000 0.432 131 Q N 2.441 122.241 119.800 -0.000 0.000 2.394 131 Q HA 0.537 4.877 4.340 -0.000 0.000 0.248 131 Q C 0.515 176.511 176.000 -0.007 0.000 0.992 131 Q CA -0.068 55.735 55.803 0.000 0.000 0.888 131 Q CB 1.347 30.088 28.738 0.005 0.000 1.257 131 Q HN 0.909 nan 8.270 nan 0.000 0.462 132 A N 0.364 123.180 122.820 -0.007 0.000 2.498 132 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 132 A C 1.138 178.717 177.584 -0.009 0.000 1.068 132 A CA 0.748 52.778 52.037 -0.012 0.000 0.766 132 A CB -0.347 18.646 19.000 -0.011 0.000 1.003 132 A HN 1.000 nan 8.150 nan 0.000 0.497 133 G N 1.082 109.875 108.800 -0.012 0.000 2.157 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 133 G C 0.018 174.914 174.900 -0.007 0.000 0.979 133 G CA 0.458 45.554 45.100 -0.007 0.000 0.650 133 G HN 0.858 nan 8.290 nan 0.000 0.529 134 E N 0.046 120.236 120.200 -0.016 0.000 2.283 134 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 134 E C 0.108 176.685 176.600 -0.037 0.000 1.045 134 E CA -0.516 55.872 56.400 -0.019 0.000 0.884 134 E CB 0.624 30.313 29.700 -0.020 0.000 1.106 134 E HN 0.456 nan 8.360 nan 0.000 0.408 135 Q N 1.862 121.640 119.800 -0.036 0.000 2.377 135 Q HA 0.097 4.437 4.340 -0.000 0.000 0.249 135 Q C 0.454 176.383 176.000 -0.118 0.000 1.005 135 Q CA -0.242 55.527 55.803 -0.057 0.000 0.912 135 Q CB 1.092 29.821 28.738 -0.015 0.000 1.223 135 Q HN 0.389 nan 8.270 nan 0.000 0.459 136 L N 2.879 123.983 121.223 -0.199 0.000 2.044 136 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 136 L C -0.359 176.158 176.870 -0.589 0.000 1.075 136 L CA 1.792 56.387 54.840 -0.408 0.000 0.747 136 L CB 0.305 42.084 42.059 -0.467 0.000 0.903 136 L HN 0.445 nan 8.230 nan 0.000 0.435 137 F N -1.723 118.104 119.950 -0.206 0.000 2.598 137 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 137 F C -0.178 175.538 175.800 -0.141 0.000 1.057 137 F CA -0.813 57.074 58.000 -0.188 0.000 0.957 137 F CB 1.969 40.769 39.000 -0.335 0.000 1.278 137 F HN -0.458 nan 8.300 nan 0.000 0.484 138 T N 1.334 116.009 114.554 0.202 0.000 3.842 138 T HA 0.566 4.916 4.350 -0.000 0.000 0.336 138 T C -0.838 173.717 174.700 -0.242 0.000 0.900 138 T CA -0.655 61.449 62.100 0.006 0.000 1.022 138 T CB 1.002 69.828 68.868 -0.071 0.000 1.068 138 T HN 0.776 nan 8.240 nan 0.000 0.464 139 A N 2.820 125.543 122.820 -0.162 0.000 2.256 139 A HA 0.937 5.257 4.320 -0.000 0.000 0.318 139 A C -1.374 175.803 177.584 -0.678 0.000 1.103 139 A CA -0.659 51.169 52.037 -0.348 0.000 0.860 139 A CB 0.820 19.677 19.000 -0.237 0.000 1.182 139 A HN 0.810 nan 8.150 nan 0.000 0.501 140 Y N -0.603 119.622 120.300 -0.124 0.000 2.354 140 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 140 Y C 0.306 175.885 175.900 -0.536 0.000 1.011 140 Y CA -0.699 57.218 58.100 -0.306 0.000 1.099 140 Y CB 1.961 40.160 38.460 -0.434 0.000 1.179 140 Y HN 1.055 nan 8.280 nan 0.000 0.442 141 C N 0.464 119.716 119.300 -0.080 0.000 3.311 141 C HA 0.649 5.109 4.460 -0.000 0.000 0.366 141 C C -1.277 173.899 174.990 0.310 0.000 1.694 141 C CA -0.959 58.109 59.018 0.084 0.000 1.244 141 C CB 1.578 29.346 27.740 0.046 0.000 2.038 141 C HN 0.755 nan 8.230 nan 0.000 0.436 142 N N 0.416 119.275 118.700 0.266 0.000 2.472 142 N HA 0.425 5.165 4.740 -0.000 0.000 0.289 142 N C 1.268 176.848 175.510 0.117 0.000 1.156 142 N CA -0.487 52.682 53.050 0.199 0.000 0.940 142 N CB 1.758 40.345 38.487 0.167 0.000 1.200 142 N HN 0.652 nan 8.380 nan 0.000 0.511 143 V N 1.177 121.144 119.914 0.088 0.000 2.313 143 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 143 V C 2.144 178.261 176.094 0.038 0.000 1.070 143 V CA 2.318 64.651 62.300 0.055 0.000 1.057 143 V CB -0.916 30.933 31.823 0.044 0.000 0.653 143 V HN 0.785 nan 8.190 nan 0.000 0.450 144 E N 0.502 120.732 120.200 0.050 0.000 2.110 144 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 144 E C 1.386 178.023 176.600 0.062 0.000 0.988 144 E CA 1.616 58.044 56.400 0.048 0.000 0.804 144 E CB -0.379 29.356 29.700 0.058 0.000 0.745 144 E HN 0.555 nan 8.360 nan 0.000 0.458 145 D N 0.764 121.218 120.400 0.091 0.000 2.340 145 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 145 D C 1.360 177.678 176.300 0.030 0.000 1.039 145 D CA 0.733 54.821 54.000 0.146 0.000 0.866 145 D CB 0.272 41.151 40.800 0.132 0.000 0.913 145 D HN 0.315 nan 8.370 nan 0.000 0.523 146 A N 0.612 123.422 122.820 -0.016 0.000 2.277 146 A HA -0.132 4.188 4.320 -0.000 0.000 0.208 146 A C 1.812 179.317 177.584 -0.133 0.000 1.202 146 A CA 0.984 52.984 52.037 -0.060 0.000 0.762 146 A CB -0.048 18.939 19.000 -0.023 0.000 0.770 146 A HN -0.062 nan 8.150 nan 0.000 0.487 147 E N -1.192 118.868 120.200 -0.233 0.000 2.372 147 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 147 E C 1.246 177.615 176.600 -0.385 0.000 0.938 147 E CA 0.401 56.603 56.400 -0.330 0.000 0.944 147 E CB -0.186 29.277 29.700 -0.395 0.000 0.937 147 E HN 0.763 nan 8.360 nan 0.000 0.495 148 H N -0.228 118.789 119.070 -0.087 0.000 2.512 148 H HA 0.052 4.608 4.556 -0.000 0.000 0.279 148 H C 2.105 177.341 175.328 -0.153 0.000 0.999 148 H CA 0.573 56.586 56.048 -0.057 0.000 1.283 148 H CB 0.211 29.910 29.762 -0.104 0.000 1.421 148 H HN -0.021 nan 8.280 nan 0.000 0.554 149 V N 1.444 121.241 119.914 -0.194 0.000 2.407 149 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 149 V C 1.903 177.686 176.094 -0.517 0.000 1.041 149 V CA 1.441 63.477 62.300 -0.439 0.000 1.040 149 V CB -0.137 31.436 31.823 -0.417 0.000 0.671 149 V HN 0.193 nan 8.190 nan 0.000 0.455 150 K N -0.299 119.923 120.400 -0.297 0.000 2.362 150 K HA -0.166 4.154 4.320 -0.000 0.000 0.200 150 K C 1.926 178.412 176.600 -0.190 0.000 1.046 150 K CA 1.401 57.577 56.287 -0.186 0.000 0.952 150 K CB 0.051 32.483 32.500 -0.113 0.000 0.753 150 K HN 0.455 nan 8.250 nan 0.000 0.466 151 E N 0.613 120.669 120.200 -0.239 0.000 2.251 151 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 151 E C 1.608 177.961 176.600 -0.411 0.000 0.964 151 E CA 0.638 56.856 56.400 -0.302 0.000 0.868 151 E CB 0.108 29.638 29.700 -0.282 0.000 0.828 151 E HN 0.197 nan 8.360 nan 0.000 0.481 152 A N -0.125 122.478 122.820 -0.361 0.000 1.969 152 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 152 A C 1.981 179.459 177.584 -0.177 0.000 1.169 152 A CA 0.862 52.709 52.037 -0.317 0.000 0.635 152 A CB -0.762 18.048 19.000 -0.317 0.000 0.810 152 A HN 0.391 nan 8.150 nan 0.000 0.445 153 F N -1.313 118.455 119.950 -0.303 0.000 2.512 153 F HA 0.021 4.548 4.527 -0.000 0.000 0.296 153 F C 2.531 178.047 175.800 -0.473 0.000 1.110 153 F CA 0.327 58.149 58.000 -0.296 0.000 1.446 153 F CB 0.063 38.959 39.000 -0.173 0.000 1.092 153 F HN 0.160 nan 8.300 nan 0.000 0.554 154 R N 1.000 121.276 120.500 -0.373 0.000 2.189 154 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 154 R C 1.909 177.784 176.300 -0.709 0.000 1.074 154 R CA 0.701 56.320 56.100 -0.802 0.000 0.991 154 R CB 0.035 30.060 30.300 -0.458 0.000 0.883 154 R HN 0.278 nan 8.270 nan 0.000 0.457 155 R N -0.778 119.483 120.500 -0.399 0.000 2.105 155 R HA 0.133 4.473 4.340 -0.000 0.000 0.214 155 R C 2.262 178.472 176.300 -0.150 0.000 1.091 155 R CA 0.831 56.783 56.100 -0.247 0.000 1.007 155 R CB -0.109 30.060 30.300 -0.219 0.000 0.912 155 R HN 0.097 nan 8.270 nan 0.000 0.450 156 A N 1.556 124.294 122.820 -0.138 0.000 1.908 156 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 156 A C 1.974 179.616 177.584 0.097 0.000 1.181 156 A CA 1.607 53.619 52.037 -0.041 0.000 0.627 156 A CB -0.782 18.144 19.000 -0.123 0.000 0.818 156 A HN 0.561 nan 8.150 nan 0.000 0.445 157 Y N -0.229 120.085 120.300 0.024 0.000 2.571 157 Y HA 0.066 4.616 4.550 -0.000 0.000 0.294 157 Y C 1.464 177.372 175.900 0.013 0.000 1.141 157 Y CA 0.401 58.513 58.100 0.021 0.000 1.308 157 Y CB -1.166 37.298 38.460 0.006 0.000 1.002 157 Y HN 0.246 nan 8.280 nan 0.000 0.551 158 N N 1.076 120.012 118.700 0.393 0.000 2.416 158 N HA -0.051 4.689 4.740 -0.000 0.000 0.177 158 N C 0.849 176.437 175.510 0.129 0.000 1.036 158 N CA 0.618 53.821 53.050 0.256 0.000 0.901 158 N CB 0.013 38.594 38.487 0.157 0.000 0.976 158 N HN 0.508 nan 8.380 nan 0.000 0.444 159 K N 0.691 121.157 120.400 0.110 0.000 2.410 159 K HA 0.222 4.542 4.320 -0.000 0.000 0.200 159 K C 0.293 176.940 176.600 0.079 0.000 1.023 159 K CA 0.063 56.397 56.287 0.077 0.000 1.149 159 K CB 0.418 32.952 32.500 0.058 0.000 0.859 159 K HN 0.254 nan 8.250 nan 0.000 0.514 160 I N -4.516 116.107 120.570 0.088 0.000 2.828 160 I HA 0.294 4.464 4.170 -0.000 0.000 0.302 160 I C 0.945 177.087 176.117 0.041 0.000 1.101 160 I CA -0.975 60.364 61.300 0.065 0.000 1.031 160 I CB 1.931 39.972 38.000 0.068 0.000 1.231 160 I HN -0.267 nan 8.210 nan 0.000 0.427 161 T N 1.527 116.097 114.554 0.026 0.000 2.665 161 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 161 T C -1.142 173.552 174.700 -0.010 0.000 1.035 161 T CA 1.587 63.693 62.100 0.011 0.000 1.151 161 T CB -1.385 67.492 68.868 0.014 0.000 0.862 161 T HN 0.645 nan 8.240 nan 0.000 0.438 162 P HA 0.409 nan 4.420 nan 0.000 0.278 162 P C -0.758 176.494 177.300 -0.080 0.000 1.266 162 P CA -0.299 62.776 63.100 -0.042 0.000 0.807 162 P CB 0.948 32.628 31.700 -0.034 0.000 1.094 163 S N -0.319 115.315 115.700 -0.109 0.000 2.584 163 S HA 0.355 4.825 4.470 -0.000 0.000 0.273 163 S C 0.098 174.599 174.600 -0.165 0.000 1.311 163 S CA -0.276 57.809 58.200 -0.193 0.000 1.034 163 S CB -0.057 63.045 63.200 -0.165 0.000 0.939 163 S HN 0.472 nan 8.310 nan 0.000 0.513 164 C N 1.934 121.087 119.300 -0.244 0.000 2.771 164 C HA 0.732 5.192 4.460 -0.000 0.000 0.333 164 C C 0.196 175.164 174.990 -0.036 0.000 1.267 164 C CA -0.909 58.057 59.018 -0.086 0.000 1.721 164 C CB 1.557 29.325 27.740 0.047 0.000 2.222 164 C HN 0.883 nan 8.230 nan 0.000 0.485 165 R N 0.770 121.287 120.500 0.028 0.000 2.628 165 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 165 R C -1.625 174.725 176.300 0.084 0.000 0.980 165 R CA -0.454 55.678 56.100 0.055 0.000 0.891 165 R CB 0.927 31.241 30.300 0.022 0.000 1.188 165 R HN 0.763 nan 8.270 nan 0.000 0.450 166 I N 4.629 125.273 120.570 0.124 0.000 2.282 166 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 166 I C 0.015 176.198 176.117 0.110 0.000 1.090 166 I CA -0.241 61.147 61.300 0.147 0.000 1.231 166 I CB 0.949 39.066 38.000 0.195 0.000 1.434 166 I HN 0.323 nan 8.210 nan 0.000 0.487 167 K N 5.892 126.349 120.400 0.094 0.000 2.159 167 K HA 0.506 4.826 4.320 -0.000 0.000 0.266 167 K C -0.992 175.662 176.600 0.090 0.000 0.975 167 K CA -0.568 55.765 56.287 0.077 0.000 0.865 167 K CB 1.865 34.399 32.500 0.057 0.000 1.087 167 K HN 0.270 nan 8.250 nan 0.000 0.446 168 V N 4.783 124.742 119.914 0.076 0.000 2.385 168 V HA 0.059 4.179 4.120 -0.000 0.000 0.269 168 V C 0.609 176.748 176.094 0.076 0.000 1.043 168 V CA -0.132 62.213 62.300 0.076 0.000 0.906 168 V CB 1.067 32.926 31.823 0.060 0.000 0.995 168 V HN 0.897 nan 8.190 nan 0.000 0.467 169 E N 3.407 123.661 120.200 0.091 0.000 2.086 169 E HA 0.087 4.437 4.350 -0.000 0.000 0.190 169 E C 0.631 177.285 176.600 0.091 0.000 0.975 169 E CA 0.997 57.454 56.400 0.094 0.000 0.813 169 E CB 0.232 30.003 29.700 0.118 0.000 0.768 169 E HN 0.608 nan 8.360 nan 0.000 0.457 170 R N -1.121 119.440 120.500 0.102 0.000 2.854 170 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 170 R C -0.725 175.625 176.300 0.083 0.000 0.994 170 R CA -0.393 55.763 56.100 0.094 0.000 0.945 170 R CB 2.082 32.450 30.300 0.115 0.000 1.194 170 R HN 0.156 nan 8.270 nan 0.000 0.476 171 G N 1.668 110.509 108.800 0.068 0.000 3.421 171 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.656 171 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.656 171 G C -0.247 174.681 174.900 0.046 0.000 1.007 171 G CA -0.572 44.563 45.100 0.058 0.000 0.811 171 G HN 0.757 nan 8.290 nan 0.000 0.433 172 E N 0.594 120.817 120.200 0.038 0.000 2.476 172 E HA 0.188 4.538 4.350 -0.000 0.000 0.196 172 E C 0.470 177.085 176.600 0.025 0.000 1.029 172 E CA -0.153 56.265 56.400 0.030 0.000 0.896 172 E CB 0.459 30.175 29.700 0.027 0.000 1.012 172 E HN 0.644 nan 8.360 nan 0.000 0.475 173 E N 1.757 121.973 120.200 0.027 0.000 2.271 173 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 173 E C -0.617 175.992 176.600 0.016 0.000 1.177 173 E CA 0.259 56.672 56.400 0.022 0.000 0.946 173 E CB 0.135 29.851 29.700 0.027 0.000 1.009 173 E HN 0.071 nan 8.360 nan 0.000 0.451 174 L N 0.000 121.230 121.223 0.012 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.844 54.840 0.007 0.000 0.813 174 L CB 0.000 42.063 42.059 0.006 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502