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 3i55_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 0.000 176.661 176.600 0.101 0.000 0.988 4 K CA 0.000 56.347 56.287 0.100 0.000 0.838 4 K CB 0.000 32.606 32.500 0.177 0.000 1.064 5 P HA 0.303 nan 4.420 nan 0.000 0.275 5 P C 0.220 177.576 177.300 0.094 0.000 1.228 5 P CA -0.312 62.824 63.100 0.059 0.000 0.786 5 P CB 0.707 32.419 31.700 0.020 0.000 0.927 6 A N 1.714 124.585 122.820 0.086 0.000 2.121 6 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 6 A C 2.079 179.705 177.584 0.071 0.000 1.154 6 A CA 1.491 53.596 52.037 0.114 0.000 0.679 6 A CB -1.262 17.787 19.000 0.082 0.000 0.795 6 A HN 0.630 nan 8.150 nan 0.000 0.458 7 S N 0.079 115.789 115.700 0.018 0.000 2.402 7 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 7 S C 1.878 176.422 174.600 -0.093 0.000 1.030 7 S CA 1.789 59.974 58.200 -0.025 0.000 1.003 7 S CB -0.704 62.476 63.200 -0.033 0.000 0.813 7 S HN 0.568 nan 8.310 nan 0.000 0.477 8 M N -0.257 119.240 119.600 -0.172 0.000 2.296 8 M HA 0.033 4.513 4.480 -0.000 0.000 0.265 8 M C 0.388 176.271 176.300 -0.694 0.000 1.064 8 M CA 1.292 56.289 55.300 -0.504 0.000 1.109 8 M CB -0.234 31.910 32.600 -0.760 0.000 1.396 8 M HN 0.458 nan 8.290 nan 0.000 0.430 9 Y N -1.209 119.091 120.300 -0.000 0.000 2.750 9 Y HA 0.273 4.823 4.550 -0.000 0.000 0.247 9 Y C 1.490 177.395 175.900 0.009 0.000 1.098 9 Y CA -0.734 57.367 58.100 0.002 0.000 1.120 9 Y CB -0.353 38.114 38.460 0.010 0.000 1.210 9 Y HN 0.110 nan 8.280 nan 0.000 0.601 10 R N -0.618 119.946 120.500 0.108 0.000 2.189 10 R HA 0.139 4.479 4.340 -0.000 0.000 0.203 10 R C -0.472 175.859 176.300 0.051 0.000 1.012 10 R CA 0.554 56.700 56.100 0.078 0.000 1.015 10 R CB 0.046 30.377 30.300 0.052 0.000 0.938 10 R HN 0.100 nan 8.270 nan 0.000 0.472 11 D N 1.378 121.798 120.400 0.033 0.000 2.387 11 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 11 D C -0.176 176.143 176.300 0.032 0.000 1.141 11 D CA -0.371 53.642 54.000 0.022 0.000 0.987 11 D CB 1.734 42.536 40.800 0.003 0.000 1.116 11 D HN 0.036 nan 8.370 nan 0.000 0.491 12 I N 1.042 121.627 120.570 0.026 0.000 2.328 12 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 12 I C -0.181 175.947 176.117 0.018 0.000 1.012 12 I CA -0.125 61.194 61.300 0.031 0.000 1.195 12 I CB 0.752 38.771 38.000 0.031 0.000 1.350 12 I HN 0.337 nan 8.210 nan 0.000 0.464 13 D N 3.547 123.956 120.400 0.015 0.000 2.410 13 D HA 0.084 4.724 4.640 -0.000 0.000 0.275 13 D C 0.219 176.517 176.300 -0.004 0.000 1.152 13 D CA -0.186 53.815 54.000 0.001 0.000 0.825 13 D CB 0.356 41.149 40.800 -0.013 0.000 1.312 13 D HN 0.071 nan 8.370 nan 0.000 0.532 14 K N 0.953 121.355 120.400 0.003 0.000 2.132 14 K HA 0.562 4.882 4.320 -0.000 0.000 0.241 14 K C -2.399 174.213 176.600 0.019 0.000 1.000 14 K CA -1.572 54.709 56.287 -0.011 0.000 0.911 14 K CB 0.496 32.977 32.500 -0.032 0.000 1.093 14 K HN -0.037 nan 8.250 nan 0.000 0.460 15 P HA 0.110 nan 4.420 nan 0.000 0.274 15 P C -1.037 176.325 177.300 0.102 0.000 1.246 15 P CA -0.350 62.784 63.100 0.055 0.000 0.795 15 P CB 0.425 32.160 31.700 0.059 0.000 1.006 16 A N 1.765 124.646 122.820 0.101 0.000 2.548 16 A HA 0.087 4.407 4.320 -0.000 0.000 0.247 16 A C -0.860 176.848 177.584 0.208 0.000 1.067 16 A CA 0.571 52.682 52.037 0.123 0.000 0.757 16 A CB -0.962 18.085 19.000 0.079 0.000 0.996 16 A HN 0.533 nan 8.150 nan 0.000 0.504 17 Y N 3.136 123.467 120.300 0.052 0.000 2.646 17 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 17 Y C 0.934 176.877 175.900 0.072 0.000 1.004 17 Y CA -0.093 58.048 58.100 0.068 0.000 1.301 17 Y CB 1.342 39.843 38.460 0.068 0.000 1.093 17 Y HN 0.749 nan 8.280 nan 0.000 0.530 18 T N -0.441 114.051 114.554 -0.103 0.000 3.186 18 T HA 0.234 4.584 4.350 -0.000 0.000 0.292 18 T C 0.183 174.818 174.700 -0.107 0.000 0.915 18 T CA -0.434 61.603 62.100 -0.105 0.000 0.902 18 T CB 0.008 68.868 68.868 -0.015 0.000 1.192 18 T HN 0.264 nan 8.240 nan 0.000 0.563 19 R N 2.975 123.426 120.500 -0.082 0.000 2.824 19 R HA 0.270 4.610 4.340 -0.000 0.000 0.240 19 R C 1.191 177.469 176.300 -0.036 0.000 1.548 19 R CA -0.281 55.837 56.100 0.029 0.000 1.119 19 R CB -0.511 29.970 30.300 0.302 0.000 1.189 19 R HN 0.449 nan 8.270 nan 0.000 0.596 20 R N 1.525 121.971 120.500 -0.089 0.000 2.261 20 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 20 R C 1.156 177.368 176.300 -0.147 0.000 1.141 20 R CA 1.115 57.155 56.100 -0.101 0.000 1.001 20 R CB 0.131 30.384 30.300 -0.077 0.000 0.866 20 R HN 0.573 nan 8.270 nan 0.000 0.468 21 E N -0.222 119.825 120.200 -0.255 0.000 2.478 21 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 21 E C 0.564 176.771 176.600 -0.655 0.000 1.046 21 E CA 1.043 57.159 56.400 -0.474 0.000 0.870 21 E CB -0.089 29.232 29.700 -0.631 0.000 0.818 21 E HN 0.541 nan 8.360 nan 0.000 0.527 22 Y N 0.104 120.373 120.300 -0.050 0.000 2.425 22 Y HA 0.377 4.927 4.550 -0.000 0.000 0.261 22 Y C 1.087 176.971 175.900 -0.027 0.000 1.084 22 Y CA -0.521 57.560 58.100 -0.032 0.000 1.248 22 Y CB 0.924 39.372 38.460 -0.021 0.000 1.270 22 Y HN -0.149 nan 8.280 nan 0.000 0.524 23 I N 1.291 121.889 120.570 0.046 0.000 2.437 23 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 23 I C 0.003 176.127 176.117 0.013 0.000 0.984 23 I CA -0.571 60.740 61.300 0.019 0.000 1.214 23 I CB 1.817 39.737 38.000 -0.132 0.000 1.365 23 I HN 0.013 nan 8.210 nan 0.000 0.469 24 T N -0.003 114.581 114.554 0.049 0.000 2.896 24 T HA 0.617 4.967 4.350 -0.000 0.000 0.297 24 T C 0.401 175.129 174.700 0.046 0.000 1.108 24 T CA -0.194 61.926 62.100 0.033 0.000 1.004 24 T CB 1.759 70.647 68.868 0.032 0.000 1.159 24 T HN 1.088 nan 8.240 nan 0.000 0.499 25 G N 1.147 109.965 108.800 0.030 0.000 2.147 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 25 G C 0.078 174.995 174.900 0.029 0.000 1.005 25 G CA 0.021 45.142 45.100 0.034 0.000 0.713 25 G HN 1.058 nan 8.290 nan 0.000 0.515 26 I N 1.634 122.214 120.570 0.016 0.000 2.494 26 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 26 I C -1.275 174.837 176.117 -0.008 0.000 1.106 26 I CA -1.578 59.721 61.300 -0.001 0.000 1.369 26 I CB 0.374 38.363 38.000 -0.018 0.000 1.410 26 I HN -0.063 nan 8.210 nan 0.000 0.523 27 P HA 0.039 nan 4.420 nan 0.000 0.267 27 P C 0.306 177.602 177.300 -0.006 0.000 1.200 27 P CA -0.121 62.982 63.100 0.005 0.000 0.772 27 P CB 0.512 32.222 31.700 0.017 0.000 0.855 28 G N 1.258 110.082 108.800 0.040 0.000 2.503 28 G HA2 0.271 4.231 3.960 -0.000 0.000 0.257 28 G HA3 0.271 4.231 3.960 -0.000 0.000 0.257 28 G C 0.019 174.991 174.900 0.121 0.000 1.214 28 G CA -0.279 44.853 45.100 0.054 0.000 0.839 28 G HN 0.523 nan 8.290 nan 0.000 0.559 29 S N -0.091 115.681 115.700 0.122 0.000 2.558 29 S HA 0.057 4.527 4.470 -0.000 0.000 0.288 29 S C 1.333 176.084 174.600 0.251 0.000 1.318 29 S CA -0.096 58.257 58.200 0.253 0.000 1.056 29 S CB 0.509 63.798 63.200 0.149 0.000 0.853 29 S HN 0.560 nan 8.310 nan 0.000 0.505 30 K N 3.080 123.632 120.400 0.254 0.000 2.404 30 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 30 K C -0.044 176.542 176.600 -0.024 0.000 1.023 30 K CA 0.152 56.425 56.287 -0.023 0.000 1.094 30 K CB -0.006 32.320 32.500 -0.290 0.000 0.841 30 K HN 0.624 nan 8.250 nan 0.000 0.523 31 I N 0.905 121.481 120.570 0.010 0.000 2.496 31 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 31 I C 1.103 177.215 176.117 -0.009 0.000 1.080 31 I CA -0.111 61.156 61.300 -0.055 0.000 1.404 31 I CB 1.441 39.358 38.000 -0.139 0.000 1.403 31 I HN 0.046 nan 8.210 nan 0.000 0.539 32 A N 5.504 128.309 122.820 -0.025 0.000 2.140 32 A HA 0.237 4.557 4.320 -0.000 0.000 0.209 32 A C 0.534 178.141 177.584 0.038 0.000 1.181 32 A CA 0.412 52.459 52.037 0.017 0.000 0.824 32 A CB 0.290 19.297 19.000 0.011 0.000 0.879 32 A HN 0.780 nan 8.150 nan 0.000 0.480 33 Q N -1.786 118.013 119.800 -0.002 0.000 2.281 33 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 33 Q C -0.814 175.163 176.000 -0.039 0.000 0.989 33 Q CA -0.411 55.417 55.803 0.043 0.000 0.852 33 Q CB 1.493 30.261 28.738 0.051 0.000 1.337 33 Q HN 0.461 nan 8.270 nan 0.000 0.418 34 H N -0.133 118.933 119.070 -0.007 0.000 2.516 34 H HA 0.170 4.726 4.556 -0.000 0.000 0.284 34 H C -0.289 175.067 175.328 0.047 0.000 0.999 34 H CA 0.507 56.523 56.048 -0.054 0.000 1.303 34 H CB 0.817 30.502 29.762 -0.128 0.000 1.452 34 H HN 0.100 nan 8.280 nan 0.000 0.530 35 K N 1.196 121.712 120.400 0.193 0.000 2.156 35 K HA 0.431 4.751 4.320 -0.000 0.000 0.271 35 K C -0.526 176.155 176.600 0.135 0.000 0.995 35 K CA -0.005 56.380 56.287 0.163 0.000 0.890 35 K CB 2.022 34.607 32.500 0.142 0.000 1.073 35 K HN 0.164 nan 8.250 nan 0.000 0.454 36 M N -0.174 119.516 119.600 0.150 0.000 2.664 36 M HA 0.445 4.925 4.480 -0.000 0.000 0.279 36 M C 0.428 176.808 176.300 0.133 0.000 1.275 36 M CA -0.475 54.916 55.300 0.152 0.000 0.829 36 M CB 2.315 35.035 32.600 0.199 0.000 1.727 36 M HN 0.819 nan 8.290 nan 0.000 0.459 37 G N 1.163 110.004 108.800 0.068 0.000 2.539 37 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 37 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 37 G C -0.665 174.080 174.900 -0.259 0.000 1.233 37 G CA -0.488 44.388 45.100 -0.375 0.000 0.936 37 G HN 0.723 nan 8.290 nan 0.000 0.571 38 R N 1.407 121.735 120.500 -0.287 0.000 2.891 38 R HA 0.205 4.545 4.340 -0.000 0.000 0.248 38 R C 1.548 177.835 176.300 -0.022 0.000 1.439 38 R CA 0.443 56.476 56.100 -0.112 0.000 1.288 38 R CB 0.167 30.430 30.300 -0.063 0.000 1.212 38 R HN 0.673 nan 8.270 nan 0.000 0.605 39 K N 0.645 121.043 120.400 -0.004 0.000 2.589 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.192 39 K C 0.842 177.462 176.600 0.032 0.000 1.029 39 K CA 0.891 57.197 56.287 0.032 0.000 1.031 39 K CB 0.317 32.844 32.500 0.046 0.000 0.821 39 K HN 0.432 nan 8.250 nan 0.000 0.502 40 Q N 0.680 120.495 119.800 0.025 0.000 2.349 40 Q HA 0.066 4.406 4.340 -0.000 0.000 0.209 40 Q C 0.817 176.836 176.000 0.032 0.000 0.920 40 Q CA 0.244 56.062 55.803 0.024 0.000 0.901 40 Q CB 0.298 29.045 28.738 0.014 0.000 1.021 40 Q HN 0.279 nan 8.270 nan 0.000 0.519 41 K N 0.701 121.133 120.400 0.053 0.000 2.633 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.283 41 K C -0.699 175.946 176.600 0.075 0.000 1.081 41 K CA 0.462 56.798 56.287 0.082 0.000 0.923 41 K CB 0.377 32.980 32.500 0.172 0.000 1.110 41 K HN -0.145 nan 8.250 nan 0.000 0.480 42 D N -2.083 118.382 120.400 0.110 0.000 2.552 42 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 42 D C -0.277 176.017 176.300 -0.010 0.000 1.139 42 D CA -0.349 53.666 54.000 0.025 0.000 0.914 42 D CB 1.783 42.584 40.800 0.003 0.000 1.461 42 D HN 0.480 nan 8.370 nan 0.000 0.462 43 A N 0.062 122.719 122.820 -0.272 0.000 2.014 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 43 A C 1.138 178.582 177.584 -0.233 0.000 1.163 43 A CA 1.117 52.724 52.037 -0.716 0.000 0.652 43 A CB -0.168 18.163 19.000 -1.115 0.000 0.808 43 A HN 0.499 nan 8.150 nan 0.000 0.449 44 D N 0.139 120.496 120.400 -0.073 0.000 2.347 44 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 44 D C 0.252 176.584 176.300 0.052 0.000 0.985 44 D CA 0.669 54.676 54.000 0.012 0.000 0.879 44 D CB -0.216 40.584 40.800 -0.000 0.000 0.919 44 D HN 0.362 nan 8.370 nan 0.000 0.526 45 D N -0.526 119.923 120.400 0.082 0.000 2.363 45 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 45 D C -0.247 175.939 176.300 -0.190 0.000 1.020 45 D CA 0.541 54.516 54.000 -0.042 0.000 0.892 45 D CB 0.023 40.770 40.800 -0.088 0.000 0.900 45 D HN 0.248 nan 8.370 nan 0.000 0.531 46 Y N -1.144 119.169 120.300 0.022 0.000 2.468 46 Y HA 0.330 4.880 4.550 -0.000 0.000 0.342 46 Y C -1.514 174.436 175.900 0.083 0.000 1.021 46 Y CA -2.478 55.666 58.100 0.074 0.000 1.079 46 Y CB 1.506 40.054 38.460 0.147 0.000 1.226 46 Y HN -0.229 nan 8.280 nan 0.000 0.460 47 P HA -0.054 nan 4.420 nan 0.000 0.215 47 P C -0.354 177.046 177.300 0.167 0.000 1.157 47 P CA 0.955 64.137 63.100 0.136 0.000 0.856 47 P CB 0.390 32.145 31.700 0.091 0.000 0.786 48 V N 0.918 120.952 119.914 0.199 0.000 2.509 48 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 48 V C 0.141 176.359 176.094 0.207 0.000 1.047 48 V CA -0.176 62.224 62.300 0.166 0.000 0.952 48 V CB 1.057 32.951 31.823 0.118 0.000 0.988 48 V HN 0.060 nan 8.190 nan 0.000 0.469 49 Q N 4.970 124.860 119.800 0.150 0.000 2.786 49 Q HA 0.470 4.810 4.340 -0.000 0.000 0.240 49 Q C -1.626 174.385 176.000 0.019 0.000 0.928 49 Q CA -0.332 55.532 55.803 0.103 0.000 0.721 49 Q CB 1.141 30.029 28.738 0.251 0.000 1.318 49 Q HN 0.770 nan 8.270 nan 0.000 0.474 50 I N 2.069 122.629 120.570 -0.016 0.000 2.336 50 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 50 I C -0.069 176.177 176.117 0.215 0.000 0.991 50 I CA -0.417 60.931 61.300 0.081 0.000 1.227 50 I CB 1.899 39.940 38.000 0.068 0.000 1.366 50 I HN 0.443 nan 8.210 nan 0.000 0.466 51 S N 5.840 121.652 115.700 0.187 0.000 2.704 51 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 51 S C -0.789 173.808 174.600 -0.006 0.000 1.107 51 S CA -0.601 57.672 58.200 0.121 0.000 0.993 51 S CB 2.124 65.340 63.200 0.026 0.000 1.110 51 S HN 0.387 nan 8.310 nan 0.000 0.534 52 L N 2.154 123.206 121.223 -0.284 0.000 2.305 52 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 52 L C -1.403 175.385 176.870 -0.137 0.000 1.013 52 L CA -0.265 54.362 54.840 -0.355 0.000 0.819 52 L CB 0.442 42.071 42.059 -0.717 0.000 1.227 52 L HN 0.580 nan 8.230 nan 0.000 0.417 53 I N 5.463 125.985 120.570 -0.080 0.000 2.377 53 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 53 I C -0.397 175.689 176.117 -0.052 0.000 0.987 53 I CA -1.048 60.222 61.300 -0.051 0.000 1.185 53 I CB 1.901 39.883 38.000 -0.031 0.000 1.341 53 I HN 0.218 nan 8.210 nan 0.000 0.455 54 V N 6.491 126.380 119.914 -0.041 0.000 2.488 54 V HA 0.075 4.195 4.120 -0.000 0.000 0.277 54 V C 1.107 177.179 176.094 -0.036 0.000 1.046 54 V CA 0.014 62.292 62.300 -0.037 0.000 0.986 54 V CB 1.004 32.813 31.823 -0.024 0.000 0.989 54 V HN 0.802 nan 8.190 nan 0.000 0.475 55 E N 2.840 123.012 120.200 -0.046 0.000 2.371 55 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 55 E C 0.054 176.637 176.600 -0.028 0.000 1.012 55 E CA 0.426 56.802 56.400 -0.041 0.000 0.860 55 E CB 0.474 30.140 29.700 -0.057 0.000 0.811 55 E HN 0.742 nan 8.360 nan 0.000 0.502 56 E N 0.595 120.782 120.200 -0.023 0.000 2.293 56 E HA 0.244 4.594 4.350 -0.000 0.000 0.270 56 E C -1.034 175.562 176.600 -0.006 0.000 0.879 56 E CA -0.445 55.947 56.400 -0.013 0.000 0.756 56 E CB 2.085 31.777 29.700 -0.013 0.000 1.208 56 E HN -0.173 nan 8.360 nan 0.000 0.428 57 T N 1.851 116.404 114.554 -0.001 0.000 2.870 57 T HA 0.308 4.658 4.350 -0.000 0.000 0.300 57 T C 0.266 174.972 174.700 0.011 0.000 0.989 57 T CA -0.245 61.858 62.100 0.006 0.000 1.139 57 T CB 0.274 69.148 68.868 0.008 0.000 0.920 57 T HN 0.390 nan 8.240 nan 0.000 0.537 58 V N 1.177 121.101 119.914 0.016 0.000 3.087 58 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 58 V C -1.756 174.358 176.094 0.034 0.000 1.482 58 V CA -1.211 61.104 62.300 0.025 0.000 1.015 58 V CB 2.062 33.899 31.823 0.023 0.000 1.055 58 V HN 0.638 nan 8.190 nan 0.000 0.478 59 Q N 0.751 120.579 119.800 0.045 0.000 2.321 59 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 59 Q C -1.724 174.308 176.000 0.053 0.000 1.032 59 Q CA -0.497 55.339 55.803 0.055 0.000 0.784 59 Q CB 2.726 31.512 28.738 0.080 0.000 1.264 59 Q HN 0.680 nan 8.270 nan 0.000 0.448 60 L N 3.108 124.354 121.223 0.038 0.000 2.318 60 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 60 L C 0.110 177.003 176.870 0.039 0.000 1.008 60 L CA -0.745 54.116 54.840 0.034 0.000 0.846 60 L CB 1.010 43.076 42.059 0.011 0.000 1.220 60 L HN 0.364 nan 8.230 nan 0.000 0.423 61 R N 1.843 122.377 120.500 0.057 0.000 2.623 61 R HA 0.002 4.342 4.340 -0.000 0.000 0.271 61 R C 1.268 177.663 176.300 0.158 0.000 1.043 61 R CA -0.417 55.740 56.100 0.094 0.000 1.083 61 R CB 0.546 30.895 30.300 0.081 0.000 0.974 61 R HN 0.619 nan 8.270 nan 0.000 0.436 62 H N 2.013 121.050 119.070 -0.055 0.000 2.460 62 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 62 H C 1.601 176.902 175.328 -0.046 0.000 1.103 62 H CA 1.603 57.617 56.048 -0.057 0.000 1.292 62 H CB -0.670 29.062 29.762 -0.051 0.000 1.376 62 H HN 0.800 nan 8.280 nan 0.000 0.531 63 G N -0.169 108.493 108.800 -0.230 0.000 2.471 63 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 63 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 63 G C 1.724 176.570 174.900 -0.090 0.000 1.125 63 G CA 0.742 45.692 45.100 -0.249 0.000 0.775 63 G HN 0.513 nan 8.290 nan 0.000 0.548 64 S N 0.174 115.859 115.700 -0.025 0.000 2.388 64 S HA 0.087 4.557 4.470 -0.000 0.000 0.223 64 S C 2.241 176.851 174.600 0.016 0.000 1.034 64 S CA 0.104 58.308 58.200 0.006 0.000 0.963 64 S CB -0.074 63.144 63.200 0.029 0.000 0.827 64 S HN 0.116 nan 8.310 nan 0.000 0.481 65 L N 1.978 123.202 121.223 0.003 0.000 1.955 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 65 L C 2.652 179.534 176.870 0.019 0.000 1.072 65 L CA 2.006 56.843 54.840 -0.004 0.000 0.755 65 L CB -1.793 40.212 42.059 -0.090 0.000 0.888 65 L HN 0.305 nan 8.230 nan 0.000 0.432 66 E N 0.156 120.332 120.200 -0.040 0.000 2.070 66 E HA -0.221 4.128 4.350 -0.000 0.000 0.197 66 E C 2.123 178.711 176.600 -0.021 0.000 1.004 66 E CA 1.805 58.177 56.400 -0.046 0.000 0.805 66 E CB -0.247 29.402 29.700 -0.086 0.000 0.744 66 E HN 0.369 nan 8.360 nan 0.000 0.451 67 A N 0.180 122.982 122.820 -0.028 0.000 1.917 67 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 67 A C 2.444 180.023 177.584 -0.008 0.000 1.182 67 A CA 2.809 54.832 52.037 -0.023 0.000 0.633 67 A CB -1.064 17.921 19.000 -0.025 0.000 0.819 67 A HN 0.494 nan 8.150 nan 0.000 0.448 68 S N -0.711 115.003 115.700 0.024 0.000 2.341 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.216 68 S C 2.100 176.695 174.600 -0.008 0.000 1.034 68 S CA 0.960 59.170 58.200 0.017 0.000 0.964 68 S CB -0.645 62.606 63.200 0.085 0.000 0.882 68 S HN 0.539 nan 8.310 nan 0.000 0.469 69 R N 0.713 121.295 120.500 0.136 0.000 2.140 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.250 69 R C 2.160 178.461 176.300 0.001 0.000 1.150 69 R CA 1.766 57.943 56.100 0.129 0.000 0.966 69 R CB -0.985 29.487 30.300 0.287 0.000 0.869 69 R HN 0.498 nan 8.270 nan 0.000 0.445 70 L N 0.884 122.108 121.223 0.001 0.000 1.899 70 L HA -0.218 4.122 4.340 -0.000 0.000 0.223 70 L C 2.466 179.314 176.870 -0.036 0.000 1.088 70 L CA 2.684 57.515 54.840 -0.015 0.000 0.788 70 L CB -1.178 40.870 42.059 -0.019 0.000 0.889 70 L HN 0.391 nan 8.230 nan 0.000 0.431 71 S N -0.484 115.190 115.700 -0.043 0.000 2.444 71 S HA -0.264 4.206 4.470 -0.000 0.000 0.244 71 S C 1.848 176.403 174.600 -0.076 0.000 1.025 71 S CA 1.318 59.486 58.200 -0.054 0.000 0.995 71 S CB -1.067 62.096 63.200 -0.063 0.000 0.781 71 S HN 0.613 nan 8.310 nan 0.000 0.496 72 A N 2.788 125.541 122.820 -0.111 0.000 1.835 72 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 72 A C 2.276 179.788 177.584 -0.120 0.000 1.210 72 A CA 1.250 53.192 52.037 -0.158 0.000 0.605 72 A CB -1.137 17.683 19.000 -0.301 0.000 0.860 72 A HN 0.670 nan 8.150 nan 0.000 0.447 73 N N -0.215 118.422 118.700 -0.104 0.000 2.084 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 73 N C 2.021 177.497 175.510 -0.057 0.000 1.030 73 N CA 1.409 54.412 53.050 -0.078 0.000 0.849 73 N CB -0.311 38.178 38.487 0.003 0.000 1.012 73 N HN 0.476 nan 8.380 nan 0.000 0.423 74 R N -0.275 120.208 120.500 -0.028 0.000 2.185 74 R HA -0.243 4.097 4.340 -0.000 0.000 0.247 74 R C 2.168 178.449 176.300 -0.032 0.000 1.159 74 R CA 1.854 57.943 56.100 -0.020 0.000 0.988 74 R CB -0.412 29.879 30.300 -0.014 0.000 0.871 74 R HN 0.450 nan 8.270 nan 0.000 0.458 75 H N 0.273 119.264 119.070 -0.133 0.000 2.276 75 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 75 H C 2.011 177.223 175.328 -0.194 0.000 1.073 75 H CA 2.008 57.963 56.048 -0.156 0.000 1.311 75 H CB -0.350 29.308 29.762 -0.173 0.000 1.379 75 H HN 0.123 nan 8.280 nan 0.000 0.494 76 L N -0.034 121.019 121.223 -0.284 0.000 2.081 76 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 76 L C 2.507 179.205 176.870 -0.287 0.000 1.080 76 L CA 1.387 55.955 54.840 -0.453 0.000 0.754 76 L CB -0.475 41.124 42.059 -0.766 0.000 0.893 76 L HN 0.385 nan 8.230 nan 0.000 0.433 77 I N -0.296 120.198 120.570 -0.127 0.000 2.315 77 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 77 I C 2.729 178.795 176.117 -0.084 0.000 1.117 77 I CA 1.259 62.563 61.300 0.006 0.000 1.404 77 I CB -0.265 37.753 38.000 0.029 0.000 1.071 77 I HN 0.272 nan 8.210 nan 0.000 0.419 78 K N 0.972 121.264 120.400 -0.179 0.000 1.984 78 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 78 K C 1.946 178.376 176.600 -0.285 0.000 1.046 78 K CA 1.403 57.564 56.287 -0.209 0.000 0.934 78 K CB 0.048 32.412 32.500 -0.226 0.000 0.717 78 K HN 0.094 nan 8.250 nan 0.000 0.438 79 E N 0.374 120.273 120.200 -0.501 0.000 2.347 79 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 79 E C 1.451 177.834 176.600 -0.362 0.000 1.008 79 E CA 0.711 56.760 56.400 -0.585 0.000 0.852 79 E CB 0.314 29.358 29.700 -1.095 0.000 0.783 79 E HN 0.422 nan 8.360 nan 0.000 0.505 80 L N -0.916 120.188 121.223 -0.199 0.000 2.966 80 L HA 0.311 4.651 4.340 -0.000 0.000 0.262 80 L C 0.605 177.506 176.870 0.051 0.000 1.165 80 L CA -0.004 54.828 54.840 -0.013 0.000 0.978 80 L CB 0.523 42.652 42.059 0.118 0.000 1.337 80 L HN 0.002 nan 8.230 nan 0.000 0.563 81 G N 1.206 110.008 108.800 0.003 0.000 2.722 81 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 81 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 81 G C 0.154 175.087 174.900 0.054 0.000 1.282 81 G CA -0.507 44.603 45.100 0.016 0.000 0.817 81 G HN 0.395 nan 8.290 nan 0.000 0.605 82 E N 0.464 120.680 120.200 0.025 0.000 2.533 82 E HA 0.014 4.364 4.350 -0.000 0.000 0.203 82 E C 1.002 177.602 176.600 0.001 0.000 1.101 82 E CA 1.204 57.621 56.400 0.028 0.000 0.894 82 E CB 0.074 29.780 29.700 0.010 0.000 0.843 82 E HN 0.666 nan 8.360 nan 0.000 0.552 83 E N -0.386 119.809 120.200 -0.009 0.000 3.313 83 E HA 0.111 4.461 4.350 -0.000 0.000 0.164 83 E C 0.282 176.848 176.600 -0.057 0.000 0.947 83 E CA -0.404 55.962 56.400 -0.056 0.000 1.390 83 E CB 0.897 30.577 29.700 -0.033 0.000 1.058 83 E HN 0.162 nan 8.360 nan 0.000 0.436 84 G N 0.856 109.644 108.800 -0.020 0.000 2.647 84 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.271 84 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.271 84 G C -0.179 174.712 174.900 -0.016 0.000 1.300 84 G CA -0.144 44.992 45.100 0.061 0.000 0.997 84 G HN 0.077 nan 8.290 nan 0.000 0.533 85 D N -0.523 119.953 120.400 0.127 0.000 2.557 85 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 85 D C -0.668 175.875 176.300 0.405 0.000 1.154 85 D CA -0.344 53.764 54.000 0.181 0.000 0.985 85 D CB -0.313 40.579 40.800 0.154 0.000 1.010 85 D HN 0.384 nan 8.370 nan 0.000 0.516 86 Y N -1.018 119.411 120.300 0.215 0.000 2.705 86 Y HA 0.565 5.115 4.550 -0.000 0.000 0.332 86 Y C -1.804 174.063 175.900 -0.055 0.000 1.221 86 Y CA -1.492 56.630 58.100 0.036 0.000 1.059 86 Y CB 0.979 39.441 38.460 0.003 0.000 1.298 86 Y HN 0.006 nan 8.280 nan 0.000 0.459 87 K N 2.186 122.684 120.400 0.164 0.000 2.670 87 K HA 0.449 4.769 4.320 -0.000 0.000 0.274 87 K C -2.063 174.704 176.600 0.280 0.000 1.068 87 K CA -0.658 55.730 56.287 0.168 0.000 0.967 87 K CB 1.646 34.161 32.500 0.025 0.000 1.297 87 K HN 0.990 nan 8.250 nan 0.000 0.477 88 M N 2.204 121.990 119.600 0.311 0.000 2.528 88 M HA 0.463 4.943 4.480 -0.000 0.000 0.318 88 M C -1.205 175.244 176.300 0.249 0.000 1.195 88 M CA 0.160 55.592 55.300 0.220 0.000 1.000 88 M CB 2.198 34.905 32.600 0.178 0.000 1.615 88 M HN 0.770 nan 8.290 nan 0.000 0.469 89 T N 3.642 118.348 114.554 0.254 0.000 2.956 89 T HA 0.495 4.845 4.350 -0.000 0.000 0.312 89 T C -1.743 173.061 174.700 0.174 0.000 1.151 89 T CA -0.627 61.609 62.100 0.227 0.000 1.024 89 T CB 1.687 70.695 68.868 0.233 0.000 1.140 89 T HN 0.610 nan 8.240 nan 0.000 0.473 90 L N 4.163 125.411 121.223 0.042 0.000 2.313 90 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 90 L C 1.450 178.271 176.870 -0.082 0.000 1.028 90 L CA -0.457 54.228 54.840 -0.260 0.000 0.871 90 L CB 0.518 42.296 42.059 -0.468 0.000 1.242 90 L HN 0.610 nan 8.230 nan 0.000 0.434 91 R N 1.728 122.201 120.500 -0.044 0.000 2.235 91 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 91 R C -0.024 176.389 176.300 0.188 0.000 1.059 91 R CA 0.234 56.403 56.100 0.115 0.000 0.997 91 R CB -0.376 29.978 30.300 0.090 0.000 0.884 91 R HN 0.370 nan 8.270 nan 0.000 0.462 92 K N 1.179 121.584 120.400 0.008 0.000 2.098 92 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 92 K C -0.618 175.982 176.600 -0.000 0.000 0.999 92 K CA -0.451 55.883 56.287 0.079 0.000 0.924 92 K CB 0.619 33.093 32.500 -0.044 0.000 1.028 92 K HN -0.132 nan 8.250 nan 0.000 0.466 93 F N 1.207 121.117 119.950 -0.067 0.000 2.578 93 F HA 0.276 4.803 4.527 -0.000 0.000 0.311 93 F C -1.961 173.622 175.800 -0.361 0.000 1.094 93 F CA -2.283 55.602 58.000 -0.192 0.000 0.923 93 F CB 2.023 40.785 39.000 -0.397 0.000 1.230 93 F HN 0.299 nan 8.300 nan 0.000 0.450 94 P HA 0.125 nan 4.420 nan 0.000 0.268 94 P C -0.132 177.066 177.300 -0.171 0.000 1.541 94 P CA 0.254 63.281 63.100 -0.123 0.000 1.093 94 P CB 0.228 31.880 31.700 -0.080 0.000 1.551 95 H N 0.809 119.911 119.070 0.052 0.000 2.406 95 H HA 0.046 4.602 4.556 -0.000 0.000 0.304 95 H C 0.860 176.191 175.328 0.004 0.000 1.042 95 H CA 0.455 56.517 56.048 0.023 0.000 1.360 95 H CB -0.125 29.652 29.762 0.026 0.000 1.448 95 H HN 0.356 nan 8.280 nan 0.000 0.553 96 Q N 2.298 122.185 119.800 0.145 0.000 2.247 96 Q HA 0.089 4.429 4.340 -0.000 0.000 0.288 96 Q C -0.770 175.275 176.000 0.075 0.000 1.079 96 Q CA 0.029 55.900 55.803 0.113 0.000 0.932 96 Q CB 0.309 29.112 28.738 0.108 0.000 1.133 96 Q HN -0.020 nan 8.270 nan 0.000 0.377 97 V N 6.509 126.491 119.914 0.114 0.000 2.546 97 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 97 V C 0.049 176.262 176.094 0.199 0.000 1.050 97 V CA -0.447 61.921 62.300 0.113 0.000 0.981 97 V CB 0.811 32.680 31.823 0.076 0.000 0.990 97 V HN 0.688 nan 8.190 nan 0.000 0.474 98 L N 6.305 127.553 121.223 0.042 0.000 2.322 98 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 98 L C 0.107 176.982 176.870 0.009 0.000 1.014 98 L CA -0.737 54.091 54.840 -0.021 0.000 0.815 98 L CB 1.419 43.267 42.059 -0.352 0.000 1.247 98 L HN 0.690 nan 8.230 nan 0.000 0.421 99 R N 1.317 121.850 120.500 0.055 0.000 2.856 99 R HA 0.780 5.120 4.340 -0.000 0.000 0.258 99 R C -1.036 175.327 176.300 0.105 0.000 1.066 99 R CA -0.976 55.143 56.100 0.032 0.000 1.045 99 R CB 2.083 32.317 30.300 -0.110 0.000 1.178 99 R HN 0.596 nan 8.270 nan 0.000 0.499 100 E N 1.088 121.327 120.200 0.066 0.000 2.278 100 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 100 E C -1.496 175.118 176.600 0.023 0.000 0.890 100 E CA -0.784 55.661 56.400 0.075 0.000 0.770 100 E CB 1.686 31.466 29.700 0.134 0.000 1.212 100 E HN 0.590 nan 8.360 nan 0.000 0.415 101 N N 4.454 123.150 118.700 -0.007 0.000 2.663 101 N HA 0.070 4.810 4.740 -0.000 0.000 0.250 101 N C -0.828 174.690 175.510 0.012 0.000 1.129 101 N CA -0.163 52.886 53.050 -0.001 0.000 0.995 101 N CB 0.262 38.738 38.487 -0.019 0.000 1.324 101 N HN 0.411 nan 8.380 nan 0.000 0.512 115 G N -0.411 108.396 108.800 0.011 0.000 2.236 115 G HA2 0.012 3.972 3.960 -0.000 0.000 0.231 115 G HA3 0.012 3.972 3.960 -0.000 0.000 0.231 115 G C 0.011 174.916 174.900 0.008 0.000 1.334 115 G CA 0.304 45.409 45.100 0.008 0.000 1.137 115 G HN 0.340 nan 8.290 nan 0.000 0.482 116 M N 1.043 120.647 119.600 0.006 0.000 2.595 116 M HA 0.173 4.653 4.480 -0.000 0.000 0.248 116 M C 1.398 177.707 176.300 0.014 0.000 1.119 116 M CA 0.260 55.564 55.300 0.007 0.000 1.079 116 M CB -0.811 31.790 32.600 0.002 0.000 1.472 116 M HN 0.517 nan 8.290 nan 0.000 0.501 117 R N 1.103 121.612 120.500 0.016 0.000 2.491 117 R HA 0.329 4.669 4.340 -0.000 0.000 0.283 117 R C 0.237 176.555 176.300 0.030 0.000 1.072 117 R CA 0.730 56.842 56.100 0.020 0.000 1.048 117 R CB 0.380 30.690 30.300 0.016 0.000 0.983 117 R HN 0.261 nan 8.270 nan 0.000 0.450 118 A N 2.918 125.760 122.820 0.037 0.000 2.362 118 A HA -0.223 4.097 4.320 -0.000 0.000 0.290 118 A C 1.020 178.649 177.584 0.074 0.000 1.441 118 A CA 0.925 52.995 52.037 0.055 0.000 0.743 118 A CB -1.756 17.270 19.000 0.045 0.000 1.125 118 A HN 1.047 nan 8.150 nan 0.000 0.378 119 A N 0.161 123.026 122.820 0.075 0.000 2.067 119 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 119 A C 0.715 178.349 177.584 0.083 0.000 1.156 119 A CA 0.689 52.763 52.037 0.060 0.000 0.683 119 A CB -0.137 18.878 19.000 0.026 0.000 0.808 119 A HN 1.625 nan 8.150 nan 0.000 0.455 120 F N 1.333 121.276 119.950 -0.012 0.000 2.604 120 F HA 0.290 4.817 4.527 -0.000 0.000 0.393 120 F C 1.313 177.111 175.800 -0.003 0.000 1.043 120 F CA 0.307 58.296 58.000 -0.019 0.000 1.227 120 F CB 0.285 39.276 39.000 -0.015 0.000 1.016 120 F HN 0.194 nan 8.300 nan 0.000 0.556 121 G N 4.921 113.600 108.800 -0.202 0.000 2.553 121 G HA2 0.361 4.321 3.960 -0.000 0.000 0.278 121 G HA3 0.361 4.321 3.960 -0.000 0.000 0.278 121 G C -1.247 173.709 174.900 0.092 0.000 1.349 121 G CA -0.841 44.230 45.100 -0.047 0.000 1.037 121 G HN 0.760 nan 8.290 nan 0.000 0.508 122 K N -0.890 119.559 120.400 0.082 0.000 2.292 122 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 122 K C -0.939 175.719 176.600 0.098 0.000 0.940 122 K CA -0.944 55.413 56.287 0.117 0.000 0.811 122 K CB 1.989 34.545 32.500 0.093 0.000 1.120 122 K HN 0.120 nan 8.250 nan 0.000 0.428 123 I N 3.389 124.035 120.570 0.128 0.000 2.821 123 I HA -0.179 3.991 4.170 -0.000 0.000 0.294 123 I C 1.068 177.218 176.117 0.056 0.000 1.210 123 I CA 0.443 61.807 61.300 0.107 0.000 1.430 123 I CB 0.808 38.883 38.000 0.124 0.000 1.356 123 I HN 0.747 nan 8.210 nan 0.000 0.563 124 V N 2.966 122.892 119.914 0.021 0.000 3.431 124 V HA 0.729 4.849 4.120 -0.000 0.000 0.255 124 V C 0.641 176.708 176.094 -0.046 0.000 1.403 124 V CA 0.732 63.032 62.300 -0.001 0.000 1.101 124 V CB 0.054 31.883 31.823 0.011 0.000 0.891 124 V HN 0.783 nan 8.190 nan 0.000 0.446 125 G N 0.408 109.139 108.800 -0.115 0.000 2.706 125 G HA2 0.652 4.612 3.960 -0.000 0.000 0.307 125 G HA3 0.652 4.612 3.960 -0.000 0.000 0.307 125 G C -1.027 173.723 174.900 -0.251 0.000 1.307 125 G CA 0.111 45.097 45.100 -0.191 0.000 0.790 125 G HN 0.670 nan 8.290 nan 0.000 0.503 126 T N -2.549 111.767 114.554 -0.397 0.000 2.933 126 T HA 0.840 5.190 4.350 -0.000 0.000 0.305 126 T C -0.380 174.194 174.700 -0.210 0.000 1.092 126 T CA -0.044 61.879 62.100 -0.295 0.000 1.008 126 T CB 1.714 70.377 68.868 -0.341 0.000 1.102 126 T HN 1.859 nan 8.240 nan 0.000 0.469 127 A N 1.277 124.045 122.820 -0.088 0.000 2.485 127 A HA 1.021 5.341 4.320 -0.000 0.000 0.292 127 A C -0.799 176.787 177.584 0.003 0.000 1.147 127 A CA -0.951 51.072 52.037 -0.025 0.000 0.750 127 A CB 1.370 20.371 19.000 0.001 0.000 1.331 127 A HN 1.639 nan 8.150 nan 0.000 0.419 128 A N 0.711 123.540 122.820 0.014 0.000 2.304 128 A HA 0.659 4.979 4.320 -0.000 0.000 0.314 128 A C -0.197 177.412 177.584 0.042 0.000 1.187 128 A CA -0.575 51.478 52.037 0.026 0.000 0.810 128 A CB 0.458 19.455 19.000 -0.006 0.000 1.183 128 A HN 0.706 nan 8.150 nan 0.000 0.487 129 R N 1.629 122.169 120.500 0.067 0.000 2.296 129 R HA 0.399 4.739 4.340 -0.000 0.000 0.323 129 R C -1.067 175.260 176.300 0.046 0.000 1.067 129 R CA -0.006 56.129 56.100 0.058 0.000 0.946 129 R CB 0.855 31.195 30.300 0.067 0.000 0.991 129 R HN 0.433 nan 8.270 nan 0.000 0.448 130 V N 5.082 125.012 119.914 0.028 0.000 2.350 130 V HA 0.107 4.227 4.120 -0.000 0.000 0.285 130 V C -0.055 176.046 176.094 0.012 0.000 1.014 130 V CA -0.880 61.428 62.300 0.015 0.000 0.831 130 V CB 1.477 33.296 31.823 -0.006 0.000 1.000 130 V HN 0.643 nan 8.190 nan 0.000 0.433 131 Q N 2.729 122.538 119.800 0.015 0.000 2.392 131 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 131 Q C 0.510 176.512 176.000 0.003 0.000 1.003 131 Q CA -0.016 55.793 55.803 0.011 0.000 0.888 131 Q CB 1.128 29.874 28.738 0.013 0.000 1.260 131 Q HN 0.856 nan 8.270 nan 0.000 0.435 132 A N 0.730 123.550 122.820 0.000 0.000 2.511 132 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 132 A C 1.177 178.757 177.584 -0.006 0.000 1.069 132 A CA 0.770 52.803 52.037 -0.006 0.000 0.763 132 A CB -0.278 18.718 19.000 -0.007 0.000 1.001 132 A HN 1.001 nan 8.150 nan 0.000 0.498 133 G N 1.345 110.138 108.800 -0.011 0.000 2.176 133 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 133 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 133 G C 0.052 174.948 174.900 -0.006 0.000 0.986 133 G CA 0.415 45.510 45.100 -0.009 0.000 0.643 133 G HN 0.845 nan 8.290 nan 0.000 0.522 134 E N 0.164 120.359 120.200 -0.008 0.000 2.280 134 E HA 0.489 4.839 4.350 -0.000 0.000 0.261 134 E C 0.130 176.719 176.600 -0.019 0.000 1.088 134 E CA -0.538 55.858 56.400 -0.007 0.000 0.915 134 E CB 0.494 30.192 29.700 -0.004 0.000 1.141 134 E HN 0.467 nan 8.360 nan 0.000 0.433 135 Q N 1.469 121.259 119.800 -0.018 0.000 2.360 135 Q HA 0.137 4.477 4.340 -0.000 0.000 0.254 135 Q C 0.259 176.217 176.000 -0.071 0.000 0.975 135 Q CA -0.240 55.543 55.803 -0.034 0.000 0.912 135 Q CB 1.357 30.089 28.738 -0.009 0.000 1.212 135 Q HN 0.398 nan 8.270 nan 0.000 0.452 136 L N 2.555 123.712 121.223 -0.110 0.000 2.068 136 L HA 0.171 4.511 4.340 -0.000 0.000 0.204 136 L C -0.373 176.241 176.870 -0.428 0.000 1.076 136 L CA 1.757 56.449 54.840 -0.246 0.000 0.753 136 L CB 0.336 42.276 42.059 -0.199 0.000 0.910 136 L HN 0.469 nan 8.230 nan 0.000 0.439 137 F N -1.558 118.273 119.950 -0.197 0.000 2.598 137 F HA 0.578 5.105 4.527 -0.000 0.000 0.327 137 F C -0.125 175.598 175.800 -0.129 0.000 1.057 137 F CA -0.738 57.161 58.000 -0.169 0.000 0.957 137 F CB 1.895 40.729 39.000 -0.277 0.000 1.278 137 F HN -0.449 nan 8.300 nan 0.000 0.484 138 T N 1.374 116.044 114.554 0.194 0.000 3.335 138 T HA 0.644 4.994 4.350 -0.000 0.000 0.321 138 T C -0.888 173.729 174.700 -0.137 0.000 0.960 138 T CA -0.648 61.456 62.100 0.006 0.000 1.034 138 T CB 1.212 70.024 68.868 -0.094 0.000 1.040 138 T HN 0.770 nan 8.240 nan 0.000 0.454 139 A N 2.854 125.598 122.820 -0.126 0.000 2.281 139 A HA 0.910 5.230 4.320 -0.000 0.000 0.329 139 A C -1.489 175.739 177.584 -0.595 0.000 1.122 139 A CA -0.679 51.206 52.037 -0.253 0.000 0.850 139 A CB 0.850 19.726 19.000 -0.207 0.000 1.207 139 A HN 0.847 nan 8.150 nan 0.000 0.495 140 Y N 0.020 120.258 120.300 -0.103 0.000 2.333 140 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 140 Y C 0.233 175.910 175.900 -0.372 0.000 1.033 140 Y CA -0.662 57.280 58.100 -0.263 0.000 1.224 140 Y CB 1.803 39.974 38.460 -0.480 0.000 1.120 140 Y HN 0.984 nan 8.280 nan 0.000 0.457 141 C N 0.570 119.934 119.300 0.106 0.000 3.108 141 C HA 0.640 5.100 4.460 -0.000 0.000 0.321 141 C C -0.782 174.445 174.990 0.395 0.000 1.357 141 C CA -1.054 58.133 59.018 0.282 0.000 1.562 141 C CB 1.603 29.416 27.740 0.122 0.000 2.003 141 C HN 0.728 nan 8.230 nan 0.000 0.460 142 N N 0.866 119.762 118.700 0.326 0.000 2.530 142 N HA 0.249 4.989 4.740 -0.000 0.000 0.277 142 N C 1.388 176.967 175.510 0.116 0.000 1.168 142 N CA -0.320 52.845 53.050 0.192 0.000 0.979 142 N CB 1.631 40.194 38.487 0.126 0.000 1.141 142 N HN 0.673 nan 8.380 nan 0.000 0.459 143 V N 1.703 121.666 119.914 0.081 0.000 2.495 143 V HA -0.304 3.816 4.120 -0.000 0.000 0.260 143 V C 1.873 177.980 176.094 0.021 0.000 1.097 143 V CA 1.807 64.135 62.300 0.046 0.000 1.105 143 V CB -0.608 31.235 31.823 0.034 0.000 0.678 143 V HN 0.656 nan 8.190 nan 0.000 0.469 144 E N 0.036 120.251 120.200 0.026 0.000 2.016 144 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 144 E C 1.558 178.138 176.600 -0.033 0.000 0.985 144 E CA 1.212 57.612 56.400 -0.000 0.000 0.802 144 E CB -0.243 29.471 29.700 0.023 0.000 0.762 144 E HN 0.633 nan 8.360 nan 0.000 0.448 145 D N 0.837 121.251 120.400 0.024 0.000 2.358 145 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 145 D C 1.284 177.565 176.300 -0.032 0.000 1.094 145 D CA 0.258 54.279 54.000 0.034 0.000 0.907 145 D CB 0.152 41.028 40.800 0.127 0.000 0.893 145 D HN 0.124 nan 8.370 nan 0.000 0.528 146 A N 0.816 123.605 122.820 -0.053 0.000 2.015 146 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 146 A C 2.027 179.550 177.584 -0.101 0.000 1.163 146 A CA 0.995 52.995 52.037 -0.061 0.000 0.646 146 A CB 0.040 19.022 19.000 -0.030 0.000 0.806 146 A HN -0.018 nan 8.150 nan 0.000 0.448 147 E N -0.725 119.381 120.200 -0.157 0.000 2.385 147 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 147 E C 1.305 177.832 176.600 -0.121 0.000 1.013 147 E CA 0.493 56.796 56.400 -0.162 0.000 0.866 147 E CB -0.287 29.291 29.700 -0.204 0.000 0.832 147 E HN 0.695 nan 8.360 nan 0.000 0.500 148 H N -0.426 118.614 119.070 -0.050 0.000 2.535 148 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 148 H C 1.986 177.260 175.328 -0.090 0.000 0.983 148 H CA 0.339 56.378 56.048 -0.015 0.000 1.238 148 H CB 0.164 29.886 29.762 -0.066 0.000 1.412 148 H HN -0.008 nan 8.280 nan 0.000 0.562 149 V N 0.670 120.520 119.914 -0.107 0.000 2.599 149 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 149 V C 1.881 177.687 176.094 -0.481 0.000 1.046 149 V CA 1.175 63.249 62.300 -0.377 0.000 1.065 149 V CB -0.002 31.575 31.823 -0.411 0.000 0.703 149 V HN 0.192 nan 8.190 nan 0.000 0.464 150 K N -0.105 120.148 120.400 -0.244 0.000 2.148 150 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 150 K C 2.043 178.578 176.600 -0.108 0.000 1.050 150 K CA 1.594 57.803 56.287 -0.130 0.000 0.942 150 K CB -0.051 32.421 32.500 -0.047 0.000 0.724 150 K HN 0.379 nan 8.250 nan 0.000 0.446 151 E N 0.931 121.051 120.200 -0.133 0.000 2.285 151 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 151 E C 1.527 177.921 176.600 -0.343 0.000 0.997 151 E CA 0.848 57.124 56.400 -0.208 0.000 0.845 151 E CB 0.019 29.610 29.700 -0.181 0.000 0.782 151 E HN 0.261 nan 8.360 nan 0.000 0.491 152 A N -0.703 121.950 122.820 -0.278 0.000 2.066 152 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 152 A C 1.886 179.371 177.584 -0.165 0.000 1.157 152 A CA 0.638 52.519 52.037 -0.260 0.000 0.670 152 A CB -0.570 18.274 19.000 -0.261 0.000 0.804 152 A HN 0.384 nan 8.150 nan 0.000 0.453 153 F N -1.518 118.285 119.950 -0.244 0.000 2.374 153 F HA 0.069 4.596 4.527 -0.000 0.000 0.291 153 F C 2.493 178.092 175.800 -0.335 0.000 1.084 153 F CA 0.157 58.015 58.000 -0.237 0.000 1.413 153 F CB 0.002 38.943 39.000 -0.098 0.000 1.099 153 F HN 0.120 nan 8.300 nan 0.000 0.534 154 R N 1.211 121.596 120.500 -0.192 0.000 2.139 154 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 154 R C 2.041 177.832 176.300 -0.848 0.000 1.145 154 R CA 1.382 57.094 56.100 -0.647 0.000 0.976 154 R CB -0.101 30.012 30.300 -0.312 0.000 0.866 154 R HN 0.289 nan 8.270 nan 0.000 0.449 155 R N -0.627 119.594 120.500 -0.465 0.000 2.055 155 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 155 R C 2.373 178.493 176.300 -0.299 0.000 1.135 155 R CA 1.135 57.020 56.100 -0.358 0.000 0.959 155 R CB -0.318 29.818 30.300 -0.273 0.000 0.854 155 R HN 0.171 nan 8.270 nan 0.000 0.431 156 A N 1.412 124.085 122.820 -0.245 0.000 1.908 156 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 156 A C 1.951 179.498 177.584 -0.062 0.000 1.181 156 A CA 1.575 53.505 52.037 -0.179 0.000 0.627 156 A CB -0.815 17.994 19.000 -0.318 0.000 0.818 156 A HN 0.606 nan 8.150 nan 0.000 0.445 157 Y N -0.748 119.521 120.300 -0.052 0.000 2.632 157 Y HA 0.146 4.696 4.550 -0.000 0.000 0.301 157 Y C 1.291 177.181 175.900 -0.017 0.000 1.172 157 Y CA 0.240 58.323 58.100 -0.027 0.000 1.328 157 Y CB -0.916 37.523 38.460 -0.034 0.000 1.016 157 Y HN 0.219 nan 8.280 nan 0.000 0.529 158 N N 0.883 119.606 118.700 0.039 0.000 2.353 158 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 158 N C 0.622 176.160 175.510 0.046 0.000 1.098 158 N CA 0.416 53.504 53.050 0.064 0.000 0.872 158 N CB 0.137 38.575 38.487 -0.082 0.000 0.970 158 N HN 0.529 nan 8.380 nan 0.000 0.467 159 K N 0.473 120.895 120.400 0.037 0.000 2.414 159 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 159 K C 0.472 177.104 176.600 0.052 0.000 1.026 159 K CA 0.021 56.326 56.287 0.030 0.000 1.108 159 K CB 0.982 33.485 32.500 0.004 0.000 0.855 159 K HN 0.185 nan 8.250 nan 0.000 0.517 160 I N -3.800 116.817 120.570 0.078 0.000 3.023 160 I HA 0.337 4.507 4.170 -0.000 0.000 0.312 160 I C 0.915 177.070 176.117 0.064 0.000 1.056 160 I CA -0.928 60.416 61.300 0.073 0.000 1.033 160 I CB 1.713 39.767 38.000 0.089 0.000 1.233 160 I HN -0.293 nan 8.210 nan 0.000 0.462 161 T N 0.807 115.390 114.554 0.049 0.000 2.770 161 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 161 T C -1.408 173.307 174.700 0.025 0.000 1.039 161 T CA 0.923 63.045 62.100 0.038 0.000 1.142 161 T CB -1.097 67.792 68.868 0.035 0.000 0.868 161 T HN 0.624 nan 8.240 nan 0.000 0.435 162 P HA 0.370 nan 4.420 nan 0.000 0.276 162 P C -0.615 176.663 177.300 -0.037 0.000 1.244 162 P CA -0.116 62.978 63.100 -0.009 0.000 0.801 162 P CB 0.850 32.543 31.700 -0.011 0.000 1.006 163 S N -0.083 115.572 115.700 -0.074 0.000 2.603 163 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 163 S C 0.207 174.698 174.600 -0.182 0.000 1.317 163 S CA -0.261 57.844 58.200 -0.158 0.000 1.012 163 S CB 0.150 63.265 63.200 -0.142 0.000 0.926 163 S HN 0.568 nan 8.310 nan 0.000 0.539 164 C N 0.665 119.773 119.300 -0.320 0.000 3.213 164 C HA 0.691 5.151 4.460 -0.000 0.000 0.319 164 C C -0.399 174.457 174.990 -0.224 0.000 1.386 164 C CA -1.079 57.800 59.018 -0.231 0.000 1.494 164 C CB 1.536 29.177 27.740 -0.165 0.000 1.905 164 C HN 0.849 nan 8.230 nan 0.000 0.456 165 R N 0.447 120.879 120.500 -0.113 0.000 2.686 165 R HA 0.706 5.046 4.340 -0.000 0.000 0.286 165 R C -1.501 174.798 176.300 -0.001 0.000 0.969 165 R CA -0.408 55.657 56.100 -0.058 0.000 0.898 165 R CB 1.410 31.689 30.300 -0.036 0.000 1.183 165 R HN 0.574 nan 8.270 nan 0.000 0.456 166 I N 2.686 123.291 120.570 0.059 0.000 2.337 166 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 166 I C -0.122 176.055 176.117 0.100 0.000 1.041 166 I CA -0.366 61.017 61.300 0.138 0.000 1.199 166 I CB 1.003 39.138 38.000 0.226 0.000 1.370 166 I HN 0.339 nan 8.210 nan 0.000 0.470 167 K N 5.738 126.190 120.400 0.087 0.000 2.221 167 K HA 0.559 4.879 4.320 -0.000 0.000 0.258 167 K C -1.062 175.585 176.600 0.077 0.000 0.944 167 K CA -0.609 55.717 56.287 0.065 0.000 0.823 167 K CB 2.084 34.609 32.500 0.041 0.000 1.113 167 K HN 0.287 nan 8.250 nan 0.000 0.431 168 V N 4.253 124.205 119.914 0.063 0.000 2.432 168 V HA 0.066 4.186 4.120 -0.000 0.000 0.271 168 V C 0.575 176.705 176.094 0.061 0.000 1.046 168 V CA -0.043 62.294 62.300 0.062 0.000 0.945 168 V CB 1.176 33.029 31.823 0.051 0.000 0.992 168 V HN 0.892 nan 8.190 nan 0.000 0.471 169 E N 3.301 123.543 120.200 0.071 0.000 2.340 169 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 169 E C 0.252 176.904 176.600 0.087 0.000 0.996 169 E CA 0.531 56.978 56.400 0.079 0.000 0.869 169 E CB 0.287 30.044 29.700 0.096 0.000 0.835 169 E HN 0.583 nan 8.360 nan 0.000 0.493 170 R N -0.967 119.588 120.500 0.091 0.000 2.912 170 R HA 0.549 4.889 4.340 -0.000 0.000 0.278 170 R C -0.907 175.442 176.300 0.081 0.000 1.533 170 R CA -0.275 55.880 56.100 0.091 0.000 1.061 170 R CB 1.573 31.945 30.300 0.120 0.000 1.313 170 R HN 0.034 nan 8.270 nan 0.000 0.443 171 G N 1.844 110.681 108.800 0.061 0.000 3.332 171 G HA2 0.044 4.004 3.960 -0.000 0.000 0.300 171 G HA3 0.044 4.004 3.960 -0.000 0.000 0.300 171 G C 0.020 174.943 174.900 0.038 0.000 2.973 171 G CA -0.435 44.696 45.100 0.052 0.000 0.684 171 G HN 0.341 nan 8.290 nan 0.000 0.317 172 E N 0.545 120.766 120.200 0.035 0.000 2.435 172 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 172 E C 0.267 176.880 176.600 0.022 0.000 1.029 172 E CA 0.383 56.800 56.400 0.027 0.000 0.865 172 E CB 0.605 30.321 29.700 0.026 0.000 0.833 172 E HN 0.589 nan 8.360 nan 0.000 0.510 173 E N 1.269 121.483 120.200 0.023 0.000 1.791 173 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 173 E C -0.317 176.289 176.600 0.011 0.000 1.213 173 E CA 0.061 56.471 56.400 0.016 0.000 0.991 173 E CB -0.075 29.635 29.700 0.017 0.000 1.068 173 E HN -0.040 nan 8.360 nan 0.000 0.417 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.006 0.000 0.813 174 L CB 0.000 42.064 42.059 0.008 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502