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 3guz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIIETLPLL RQQIRRLRME GKRVALVPTM GNLHDGHMKL VDEAKARADV DATA SEQUENCE VAVSIFVNPM QFDRPEDLAR YPRTLQEDCE KLNKRKVDLV FAPSVKEIYP DATA SEQUENCE NGTETHTYVD VPGXXXXXXX XXXXGHFRGV STIVSKLFNL VQPDIACFGE DATA SEQUENCE KDFQQLALIR KMVADMGFDI EIVGVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 L N 4.876 126.110 121.223 0.019 0.000 2.307 2 L HA 0.656 4.081 4.340 -1.526 0.000 0.284 2 L C -1.285 175.606 176.870 0.034 0.000 1.023 2 L CA -0.779 54.075 54.840 0.023 0.000 0.810 2 L CB 1.621 43.693 42.059 0.021 0.000 1.231 2 L HN 0.697 nan 8.230 nan 0.000 0.423 3 I N 5.480 126.071 120.570 0.035 0.000 2.362 3 I HA 0.391 3.646 4.170 -1.526 0.000 0.289 3 I C -0.421 175.733 176.117 0.062 0.000 0.994 3 I CA -0.294 61.034 61.300 0.046 0.000 1.158 3 I CB 1.769 39.786 38.000 0.028 0.000 1.315 3 I HN 0.403 nan 8.210 nan 0.000 0.451 4 I N 6.081 126.715 120.570 0.107 0.000 2.406 4 I HA 0.287 3.542 4.170 -1.526 0.000 0.290 4 I C 0.536 176.770 176.117 0.195 0.000 0.999 4 I CA -0.214 61.175 61.300 0.149 0.000 1.124 4 I CB 1.918 40.020 38.000 0.170 0.000 1.289 4 I HN 0.680 nan 8.210 nan 0.000 0.441 5 E N 2.582 122.858 120.200 0.127 0.000 2.490 5 E HA 0.055 3.490 4.350 -1.526 0.000 0.209 5 E C 0.244 176.916 176.600 0.120 0.000 0.971 5 E CA 0.142 56.580 56.400 0.065 0.000 0.988 5 E CB 0.959 30.668 29.700 0.014 0.000 1.029 5 E HN 0.743 nan 8.360 nan 0.000 0.496 6 T N -2.611 112.046 114.554 0.170 0.000 2.932 6 T HA 0.377 3.812 4.350 -1.526 0.000 0.289 6 T C 1.139 175.938 174.700 0.164 0.000 1.039 6 T CA -0.771 61.414 62.100 0.141 0.000 1.024 6 T CB 1.482 70.390 68.868 0.067 0.000 1.090 6 T HN -0.112 nan 8.240 nan 0.000 0.496 7 L N 0.680 121.967 121.223 0.105 0.000 2.056 7 L HA 0.078 3.502 4.340 -1.526 0.000 0.207 7 L C -0.607 176.247 176.870 -0.027 0.000 1.078 7 L CA 0.936 55.786 54.840 0.017 0.000 0.749 7 L CB -1.760 40.305 42.059 0.010 0.000 0.901 7 L HN 0.498 nan 8.230 nan 0.000 0.433 8 P HA -0.151 nan 4.420 nan 0.000 0.216 8 P C 1.997 179.286 177.300 -0.020 0.000 1.153 8 P CA 1.312 64.404 63.100 -0.014 0.000 0.848 8 P CB 0.102 31.802 31.700 -0.001 0.000 0.787 9 L N -1.708 119.513 121.223 -0.004 0.000 2.093 9 L HA -0.136 3.289 4.340 -1.526 0.000 0.208 9 L C 2.332 179.180 176.870 -0.035 0.000 1.085 9 L CA 0.784 55.621 54.840 -0.005 0.000 0.755 9 L CB -0.901 41.170 42.059 0.020 0.000 0.904 9 L HN 0.007 nan 8.230 nan 0.000 0.435 10 L N 0.227 121.404 121.223 -0.076 0.000 2.017 10 L HA -0.208 3.216 4.340 -1.526 0.000 0.208 10 L C 2.750 179.525 176.870 -0.157 0.000 1.073 10 L CA 1.705 56.432 54.840 -0.189 0.000 0.745 10 L CB -0.632 41.132 42.059 -0.492 0.000 0.894 10 L HN 0.126 nan 8.230 nan 0.000 0.432 11 R N -0.744 119.677 120.500 -0.132 0.000 2.096 11 R HA -0.263 3.162 4.340 -1.526 0.000 0.240 11 R C 2.414 178.676 176.300 -0.063 0.000 1.139 11 R CA 2.144 58.188 56.100 -0.093 0.000 0.952 11 R CB -0.509 29.750 30.300 -0.069 0.000 0.854 11 R HN 0.655 nan 8.270 nan 0.000 0.436 12 Q N -0.288 119.483 119.800 -0.048 0.000 2.112 12 Q HA -0.236 3.188 4.340 -1.526 0.000 0.206 12 Q C 1.954 177.933 176.000 -0.034 0.000 0.987 12 Q CA 1.727 57.510 55.803 -0.033 0.000 0.858 12 Q CB 0.068 28.793 28.738 -0.022 0.000 0.905 12 Q HN 0.420 nan 8.270 nan 0.000 0.420 13 Q N -0.109 119.665 119.800 -0.042 0.000 2.123 13 Q HA -0.075 3.349 4.340 -1.526 0.000 0.199 13 Q C 2.197 178.171 176.000 -0.043 0.000 0.966 13 Q CA 0.637 56.418 55.803 -0.037 0.000 0.845 13 Q CB -0.092 28.624 28.738 -0.037 0.000 0.907 13 Q HN 0.438 nan 8.270 nan 0.000 0.439 14 I N 0.842 121.375 120.570 -0.062 0.000 2.163 14 I HA -0.276 2.979 4.170 -1.526 0.000 0.243 14 I C 2.283 178.377 176.117 -0.039 0.000 1.085 14 I CA 1.377 62.643 61.300 -0.057 0.000 1.347 14 I CB -0.911 37.044 38.000 -0.075 0.000 1.044 14 I HN 0.224 nan 8.210 nan 0.000 0.408 15 R N 0.135 120.613 120.500 -0.036 0.000 2.091 15 R HA -0.195 3.230 4.340 -1.526 0.000 0.238 15 R C 2.426 178.714 176.300 -0.020 0.000 1.136 15 R CA 1.407 57.491 56.100 -0.026 0.000 0.959 15 R CB -0.375 29.911 30.300 -0.024 0.000 0.856 15 R HN 0.246 nan 8.270 nan 0.000 0.437 16 R N 0.761 121.249 120.500 -0.021 0.000 2.073 16 R HA -0.072 3.352 4.340 -1.526 0.000 0.234 16 R C 2.219 178.510 176.300 -0.015 0.000 1.134 16 R CA 1.296 57.386 56.100 -0.016 0.000 0.952 16 R CB -0.295 29.996 30.300 -0.015 0.000 0.850 16 R HN 0.158 nan 8.270 nan 0.000 0.433 17 L N -0.234 120.978 121.223 -0.018 0.000 2.046 17 L HA -0.170 3.255 4.340 -1.526 0.000 0.208 17 L C 2.724 179.585 176.870 -0.015 0.000 1.077 17 L CA 1.456 56.286 54.840 -0.016 0.000 0.747 17 L CB -0.479 41.569 42.059 -0.019 0.000 0.896 17 L HN 0.228 nan 8.230 nan 0.000 0.432 18 R N 0.712 121.202 120.500 -0.016 0.000 2.083 18 R HA -0.239 3.186 4.340 -1.526 0.000 0.237 18 R C 2.438 178.731 176.300 -0.011 0.000 1.137 18 R CA 2.133 58.225 56.100 -0.014 0.000 0.951 18 R CB -0.292 29.999 30.300 -0.015 0.000 0.851 18 R HN 0.331 nan 8.270 nan 0.000 0.434 19 M N 0.515 120.108 119.600 -0.011 0.000 2.279 19 M HA -0.110 3.455 4.480 -1.526 0.000 0.264 19 M C 0.793 177.088 176.300 -0.008 0.000 1.062 19 M CA 1.789 57.083 55.300 -0.009 0.000 1.099 19 M CB 0.138 32.733 32.600 -0.009 0.000 1.394 19 M HN 0.117 nan 8.290 nan 0.000 0.426 20 E N 0.220 120.415 120.200 -0.008 0.000 2.502 20 E HA 0.117 3.552 4.350 -1.526 0.000 0.194 20 E C 1.022 177.618 176.600 -0.007 0.000 1.062 20 E CA 0.399 56.795 56.400 -0.007 0.000 0.867 20 E CB 0.003 29.699 29.700 -0.007 0.000 0.888 20 E HN 0.830 nan 8.360 nan 0.000 0.510 21 G N 2.064 110.860 108.800 -0.008 0.000 2.143 21 G HA2 -0.257 2.787 3.960 -1.526 0.000 0.248 21 G HA3 -0.257 2.787 3.960 -1.526 0.000 0.248 21 G C 0.026 174.921 174.900 -0.008 0.000 0.991 21 G CA -0.081 45.014 45.100 -0.007 0.000 0.689 21 G HN -0.002 nan 8.290 nan 0.000 0.522 22 K N 0.312 120.706 120.400 -0.009 0.000 2.368 22 K HA 0.259 3.663 4.320 -1.526 0.000 0.282 22 K C 0.771 177.365 176.600 -0.011 0.000 1.035 22 K CA -0.536 55.746 56.287 -0.009 0.000 0.973 22 K CB 1.008 33.502 32.500 -0.010 0.000 0.957 22 K HN 0.481 nan 8.250 nan 0.000 0.474 23 R N 1.922 122.415 120.500 -0.011 0.000 2.347 23 R HA 0.190 3.614 4.340 -1.526 0.000 0.304 23 R C -0.787 175.504 176.300 -0.015 0.000 1.072 23 R CA -0.268 55.825 56.100 -0.013 0.000 0.980 23 R CB 0.521 30.815 30.300 -0.011 0.000 0.986 23 R HN 0.247 nan 8.270 nan 0.000 0.448 24 V N 4.036 123.938 119.914 -0.019 0.000 2.448 24 V HA 0.597 3.802 4.120 -1.526 0.000 0.295 24 V C -0.275 175.803 176.094 -0.026 0.000 1.025 24 V CA -0.794 61.494 62.300 -0.021 0.000 0.859 24 V CB 1.560 33.369 31.823 -0.022 0.000 0.988 24 V HN 0.953 nan 8.190 nan 0.000 0.431 25 A N 4.823 127.630 122.820 -0.022 0.000 2.324 25 A HA 0.904 4.309 4.320 -1.526 0.000 0.330 25 A C -1.063 176.507 177.584 -0.023 0.000 1.165 25 A CA -0.519 51.501 52.037 -0.028 0.000 0.813 25 A CB 1.337 20.322 19.000 -0.024 0.000 1.197 25 A HN 0.853 nan 8.150 nan 0.000 0.484 26 L N 2.795 124.002 121.223 -0.028 0.000 2.329 26 L HA 0.718 4.142 4.340 -1.526 0.000 0.279 26 L C -1.092 175.735 176.870 -0.071 0.000 1.014 26 L CA -0.269 54.566 54.840 -0.010 0.000 0.814 26 L CB 2.032 44.124 42.059 0.055 0.000 1.257 26 L HN 0.361 nan 8.230 nan 0.000 0.424 27 V N 6.572 126.445 119.914 -0.069 0.000 2.304 27 V HA 0.442 3.646 4.120 -1.526 0.000 0.278 27 V C -2.240 173.796 176.094 -0.096 0.000 1.018 27 V CA -1.410 60.808 62.300 -0.137 0.000 0.814 27 V CB 1.197 32.978 31.823 -0.071 0.000 1.021 27 V HN 0.727 nan 8.190 nan 0.000 0.440 28 P HA 0.372 nan 4.420 nan 0.000 0.276 28 P C -0.185 177.119 177.300 0.006 0.000 1.235 28 P CA 0.210 63.292 63.100 -0.029 0.000 0.772 28 P CB 0.881 32.596 31.700 0.026 0.000 0.871 29 T N -0.461 114.111 114.554 0.030 0.000 2.864 29 T HA 0.517 3.951 4.350 -1.526 0.000 0.299 29 T C 0.167 174.873 174.700 0.011 0.000 1.166 29 T CA -0.831 61.280 62.100 0.019 0.000 1.007 29 T CB 1.059 69.885 68.868 -0.070 0.000 1.219 29 T HN 0.136 nan 8.240 nan 0.000 0.506 30 M N 1.751 121.350 119.600 -0.002 0.000 2.756 30 M HA 0.372 3.936 4.480 -1.526 0.000 0.320 30 M C 1.229 177.554 176.300 0.041 0.000 1.245 30 M CA 0.028 55.307 55.300 -0.036 0.000 0.972 30 M CB -0.332 32.159 32.600 -0.181 0.000 1.327 30 M HN 1.244 nan 8.290 nan 0.000 0.505 31 G N 1.951 110.724 108.800 -0.044 0.000 2.601 31 G HA2 -0.339 2.705 3.960 -1.526 0.000 0.252 31 G HA3 -0.339 2.705 3.960 -1.526 0.000 0.252 31 G C 0.148 174.973 174.900 -0.126 0.000 1.294 31 G CA 0.083 45.135 45.100 -0.080 0.000 0.912 31 G HN 0.755 nan 8.290 nan 0.000 0.574 32 N N -1.405 117.218 118.700 -0.128 0.000 2.705 32 N HA -0.148 3.676 4.740 -1.526 0.000 0.255 32 N C 0.215 175.392 175.510 -0.554 0.000 1.008 32 N CA 1.277 54.187 53.050 -0.233 0.000 0.742 32 N CB -1.241 37.128 38.487 -0.197 0.000 0.906 32 N HN 0.894 nan 8.380 nan 0.000 0.541 33 L N 1.022 121.967 121.223 -0.463 0.000 2.380 33 L HA 0.286 3.710 4.340 -1.526 0.000 0.273 33 L C 0.977 177.681 176.870 -0.277 0.000 1.138 33 L CA -0.201 54.327 54.840 -0.519 0.000 0.832 33 L CB 0.610 42.497 42.059 -0.286 0.000 1.124 33 L HN 0.401 nan 8.230 nan 0.000 0.454 34 H N -0.355 118.917 119.070 0.337 0.000 2.812 34 H HA 0.096 3.735 4.556 -1.529 0.000 0.355 34 H C 0.041 175.474 175.328 0.174 0.000 1.207 34 H CA -0.835 55.335 56.048 0.204 0.000 1.217 34 H CB 1.399 31.260 29.762 0.164 0.000 1.874 34 H HN 0.586 nan 8.280 nan 0.000 0.581 35 D N 0.567 121.105 120.400 0.230 0.000 2.190 35 D HA -0.150 3.574 4.640 -1.526 0.000 0.200 35 D C 2.183 178.543 176.300 0.100 0.000 0.992 35 D CA 1.781 55.858 54.000 0.128 0.000 0.854 35 D CB -0.395 40.452 40.800 0.079 0.000 0.936 35 D HN 0.691 nan 8.370 nan 0.000 0.462 36 G N -1.334 107.517 108.800 0.085 0.000 2.422 36 G HA2 -0.289 2.755 3.960 -1.526 0.000 0.218 36 G HA3 -0.289 2.755 3.960 -1.526 0.000 0.218 36 G C 1.239 176.094 174.900 -0.075 0.000 1.146 36 G CA 1.090 46.178 45.100 -0.020 0.000 0.769 36 G HN 0.413 nan 8.290 nan 0.000 0.547 37 H N -0.219 118.888 119.070 0.061 0.000 2.491 37 H HA 0.087 3.729 4.556 -1.523 0.000 0.290 37 H C 2.546 177.886 175.328 0.019 0.000 1.050 37 H CA 0.983 57.048 56.048 0.028 0.000 1.309 37 H CB 0.070 29.831 29.762 -0.001 0.000 1.392 37 H HN 0.206 nan 8.280 nan 0.000 0.554 38 M N 0.959 120.632 119.600 0.122 0.000 2.460 38 M HA -0.112 3.452 4.480 -1.526 0.000 0.263 38 M C 1.986 178.314 176.300 0.047 0.000 1.071 38 M CA 1.145 56.490 55.300 0.074 0.000 1.096 38 M CB -0.621 32.016 32.600 0.062 0.000 1.408 38 M HN 0.444 nan 8.290 nan 0.000 0.463 39 K N 0.908 121.329 120.400 0.035 0.000 2.103 39 K HA -0.126 3.279 4.320 -1.526 0.000 0.207 39 K C 1.871 178.486 176.600 0.024 0.000 1.048 39 K CA 1.312 57.613 56.287 0.024 0.000 0.930 39 K CB -0.669 31.840 32.500 0.015 0.000 0.716 39 K HN 0.299 nan 8.250 nan 0.000 0.444 40 L N 1.341 122.580 121.223 0.027 0.000 2.027 40 L HA -0.136 3.289 4.340 -1.526 0.000 0.206 40 L C 2.574 179.449 176.870 0.008 0.000 1.074 40 L CA 0.733 55.582 54.840 0.014 0.000 0.745 40 L CB -0.503 41.563 42.059 0.012 0.000 0.898 40 L HN 0.006 nan 8.230 nan 0.000 0.433 41 V N -0.065 119.863 119.914 0.023 0.000 2.343 41 V HA -0.292 2.912 4.120 -1.526 0.000 0.247 41 V C 2.070 178.172 176.094 0.013 0.000 1.051 41 V CA 1.936 64.246 62.300 0.016 0.000 1.036 41 V CB -0.543 31.295 31.823 0.026 0.000 0.654 41 V HN 0.426 nan 8.190 nan 0.000 0.451 42 D N -0.581 119.829 120.400 0.018 0.000 2.178 42 D HA -0.140 3.585 4.640 -1.526 0.000 0.202 42 D C 2.191 178.498 176.300 0.012 0.000 0.974 42 D CA 1.096 55.105 54.000 0.015 0.000 0.841 42 D CB -0.076 40.735 40.800 0.018 0.000 0.953 42 D HN 0.464 nan 8.370 nan 0.000 0.478 43 E N 0.691 120.898 120.200 0.012 0.000 2.072 43 E HA -0.021 3.414 4.350 -1.526 0.000 0.190 43 E C 1.919 178.522 176.600 0.005 0.000 0.982 43 E CA 1.155 57.562 56.400 0.011 0.000 0.803 43 E CB -0.232 29.477 29.700 0.015 0.000 0.755 43 E HN 0.139 nan 8.360 nan 0.000 0.453 44 A N 0.893 123.712 122.820 -0.001 0.000 1.902 44 A HA -0.214 3.191 4.320 -1.526 0.000 0.217 44 A C 2.037 179.619 177.584 -0.003 0.000 1.181 44 A CA 1.782 53.814 52.037 -0.008 0.000 0.623 44 A CB -0.434 18.556 19.000 -0.016 0.000 0.818 44 A HN 0.169 nan 8.150 nan 0.000 0.443 45 K N -0.401 120.000 120.400 0.001 0.000 2.097 45 K HA -0.066 3.339 4.320 -1.526 0.000 0.206 45 K C 2.228 178.830 176.600 0.003 0.000 1.049 45 K CA 1.079 57.367 56.287 0.003 0.000 0.933 45 K CB -0.296 32.208 32.500 0.006 0.000 0.717 45 K HN 0.454 nan 8.250 nan 0.000 0.442 46 A N 1.339 124.162 122.820 0.005 0.000 1.969 46 A HA -0.116 3.288 4.320 -1.526 0.000 0.218 46 A C 1.729 179.315 177.584 0.003 0.000 1.169 46 A CA 1.099 53.139 52.037 0.005 0.000 0.635 46 A CB -0.158 18.846 19.000 0.007 0.000 0.810 46 A HN 0.210 nan 8.150 nan 0.000 0.445 47 R N -1.214 119.287 120.500 0.002 0.000 2.393 47 R HA 0.519 3.943 4.340 -1.526 0.000 0.244 47 R C 0.031 176.328 176.300 -0.004 0.000 0.920 47 R CA 0.500 56.600 56.100 0.000 0.000 1.076 47 R CB 0.244 30.545 30.300 0.002 0.000 1.119 47 R HN 0.450 nan 8.270 nan 0.000 0.524 48 A N -0.335 122.483 122.820 -0.004 0.000 2.599 48 A HA 0.274 3.678 4.320 -1.526 0.000 0.290 48 A C -0.736 176.846 177.584 -0.005 0.000 1.101 48 A CA -0.814 51.219 52.037 -0.006 0.000 0.674 48 A CB 1.101 20.095 19.000 -0.011 0.000 1.277 48 A HN -0.040 nan 8.150 nan 0.000 0.419 49 D N -0.608 119.788 120.400 -0.006 0.000 2.162 49 D HA 0.115 3.840 4.640 -1.526 0.000 0.203 49 D C 0.306 176.604 176.300 -0.004 0.000 0.967 49 D CA 1.716 55.714 54.000 -0.004 0.000 0.840 49 D CB 0.282 41.079 40.800 -0.005 0.000 0.972 49 D HN 0.216 nan 8.370 nan 0.000 0.482 50 V N 1.022 120.933 119.914 -0.005 0.000 2.709 50 V HA 0.296 3.501 4.120 -1.526 0.000 0.308 50 V C -0.349 175.742 176.094 -0.005 0.000 1.062 50 V CA -0.796 61.502 62.300 -0.004 0.000 0.901 50 V CB 2.961 34.780 31.823 -0.006 0.000 1.003 50 V HN -0.263 nan 8.190 nan 0.000 0.425 51 V N 3.607 123.520 119.914 -0.001 0.000 2.384 51 V HA 0.811 4.016 4.120 -1.526 0.000 0.287 51 V C 0.265 176.363 176.094 0.006 0.000 1.020 51 V CA -0.484 61.816 62.300 -0.000 0.000 0.850 51 V CB 1.613 33.436 31.823 0.001 0.000 0.987 51 V HN 0.993 nan 8.190 nan 0.000 0.436 52 A N 4.861 127.686 122.820 0.008 0.000 2.318 52 A HA 0.861 4.266 4.320 -1.526 0.000 0.324 52 A C -0.777 176.827 177.584 0.034 0.000 1.170 52 A CA -0.533 51.520 52.037 0.026 0.000 0.810 52 A CB 1.476 20.489 19.000 0.022 0.000 1.198 52 A HN 0.648 nan 8.150 nan 0.000 0.484 53 V N 2.709 122.653 119.914 0.049 0.000 2.448 53 V HA 0.505 3.709 4.120 -1.526 0.000 0.295 53 V C 0.394 176.536 176.094 0.081 0.000 1.025 53 V CA -0.385 61.940 62.300 0.041 0.000 0.859 53 V CB 1.765 33.599 31.823 0.018 0.000 0.988 53 V HN 1.061 nan 8.190 nan 0.000 0.431 54 S N 5.646 121.401 115.700 0.091 0.000 2.585 54 S HA 0.781 4.336 4.470 -1.526 0.000 0.277 54 S C -0.634 173.991 174.600 0.042 0.000 1.241 54 S CA -0.626 57.646 58.200 0.120 0.000 1.041 54 S CB 1.327 64.644 63.200 0.194 0.000 0.987 54 S HN 0.514 nan 8.310 nan 0.000 0.512 55 I N 2.985 123.554 120.570 -0.002 0.000 2.439 55 I HA 0.507 3.762 4.170 -1.526 0.000 0.283 55 I C -1.396 174.749 176.117 0.047 0.000 1.023 55 I CA -0.430 60.868 61.300 -0.004 0.000 1.100 55 I CB 1.294 39.275 38.000 -0.032 0.000 1.238 55 I HN 0.710 nan 8.210 nan 0.000 0.445 56 F N 7.073 126.951 119.950 -0.120 0.000 2.722 56 F HA 0.408 4.019 4.527 -1.526 0.000 0.336 56 F C -1.267 174.482 175.800 -0.084 0.000 1.216 56 F CA -0.720 57.200 58.000 -0.134 0.000 1.065 56 F CB 1.262 40.159 39.000 -0.171 0.000 1.325 56 F HN -0.007 nan 8.300 nan 0.000 0.524 57 V N 5.455 124.971 119.914 -0.663 0.000 2.387 57 V HA 0.152 3.357 4.120 -1.526 0.000 0.260 57 V C 0.014 175.558 176.094 -0.918 0.000 1.054 57 V CA -0.395 61.539 62.300 -0.609 0.000 0.967 57 V CB 0.563 32.130 31.823 -0.427 0.000 1.036 57 V HN 0.657 nan 8.190 nan 0.000 0.481 58 N N 7.921 126.304 118.700 -0.528 0.000 2.415 58 N HA 0.287 4.112 4.740 -1.526 0.000 0.246 58 N C -1.641 173.880 175.510 0.019 0.000 1.078 58 N CA -2.086 50.769 53.050 -0.324 0.000 0.942 58 N CB 1.733 40.242 38.487 0.037 0.000 1.140 58 N HN 0.193 nan 8.380 nan 0.000 0.501 59 P HA -0.139 nan 4.420 nan 0.000 0.218 59 P C 1.460 178.788 177.300 0.046 0.000 1.148 59 P CA 1.088 64.185 63.100 -0.005 0.000 0.822 59 P CB 0.130 31.785 31.700 -0.075 0.000 0.784 60 M N -0.187 119.392 119.600 -0.035 0.000 2.446 60 M HA -0.187 3.378 4.480 -1.526 0.000 0.263 60 M C 1.563 177.835 176.300 -0.047 0.000 1.066 60 M CA 1.600 56.839 55.300 -0.103 0.000 1.087 60 M CB -0.297 32.209 32.600 -0.157 0.000 1.406 60 M HN -0.014 nan 8.290 nan 0.000 0.459 61 Q N -1.217 118.577 119.800 -0.011 0.000 2.247 61 Q HA 0.147 3.572 4.340 -1.526 0.000 0.204 61 Q C -0.715 175.198 176.000 -0.145 0.000 0.872 61 Q CA -0.265 55.445 55.803 -0.155 0.000 0.951 61 Q CB 0.097 28.633 28.738 -0.338 0.000 1.099 61 Q HN 0.282 nan 8.270 nan 0.000 0.501 62 F N 1.387 121.299 119.950 -0.064 0.000 2.420 62 F HA 0.210 3.827 4.527 -1.517 0.000 0.342 62 F C 0.968 176.733 175.800 -0.058 0.000 1.113 62 F CA -1.027 56.939 58.000 -0.057 0.000 1.059 62 F CB 1.749 40.698 39.000 -0.085 0.000 1.128 62 F HN -0.009 nan 8.300 nan 0.000 0.475 63 D N 1.725 122.172 120.400 0.077 0.000 2.149 63 D HA -0.033 3.691 4.640 -1.526 0.000 0.201 63 D C 0.247 176.577 176.300 0.050 0.000 0.972 63 D CA 1.240 55.258 54.000 0.031 0.000 0.835 63 D CB 0.356 41.146 40.800 -0.017 0.000 0.966 63 D HN 0.417 nan 8.370 nan 0.000 0.476 64 R N -0.247 120.305 120.500 0.088 0.000 2.437 64 R HA 0.292 3.716 4.340 -1.526 0.000 0.310 64 R C -1.828 174.496 176.300 0.041 0.000 0.955 64 R CA -1.710 54.420 56.100 0.051 0.000 0.851 64 R CB 1.754 32.079 30.300 0.042 0.000 1.161 64 R HN -0.024 nan 8.270 nan 0.000 0.446 65 P HA -0.179 nan 4.420 nan 0.000 0.217 65 P C 0.312 177.572 177.300 -0.067 0.000 1.148 65 P CA 1.258 64.327 63.100 -0.051 0.000 0.828 65 P CB 0.434 32.107 31.700 -0.045 0.000 0.783 66 E N -0.179 120.003 120.200 -0.030 0.000 2.085 66 E HA -0.169 3.266 4.350 -1.526 0.000 0.194 66 E C 1.784 178.369 176.600 -0.025 0.000 0.994 66 E CA 1.296 57.680 56.400 -0.026 0.000 0.801 66 E CB -0.764 28.932 29.700 -0.007 0.000 0.743 66 E HN 0.311 nan 8.360 nan 0.000 0.453 67 D N -0.110 120.300 120.400 0.017 0.000 2.123 67 D HA -0.110 3.615 4.640 -1.526 0.000 0.200 67 D C 1.957 178.190 176.300 -0.111 0.000 0.976 67 D CA 0.499 54.550 54.000 0.084 0.000 0.831 67 D CB -0.223 40.739 40.800 0.269 0.000 0.974 67 D HN 0.089 nan 8.370 nan 0.000 0.469 68 L N 1.372 122.347 121.223 -0.413 0.000 2.042 68 L HA -0.089 3.335 4.340 -1.526 0.000 0.210 68 L C 2.124 178.722 176.870 -0.454 0.000 1.076 68 L CA 1.798 56.062 54.840 -0.960 0.000 0.749 68 L CB -0.855 40.765 42.059 -0.732 0.000 0.893 68 L HN -0.041 nan 8.230 nan 0.000 0.432 69 A N -0.741 121.936 122.820 -0.239 0.000 2.019 69 A HA -0.164 3.240 4.320 -1.526 0.000 0.219 69 A C 2.348 179.876 177.584 -0.093 0.000 1.164 69 A CA 1.612 53.563 52.037 -0.144 0.000 0.644 69 A CB -0.478 18.465 19.000 -0.095 0.000 0.805 69 A HN 0.526 nan 8.150 nan 0.000 0.449 70 R N -2.531 117.930 120.500 -0.066 0.000 2.334 70 R HA 0.156 3.580 4.340 -1.526 0.000 0.216 70 R C -0.434 175.864 176.300 -0.004 0.000 0.905 70 R CA -0.380 55.703 56.100 -0.028 0.000 1.064 70 R CB -0.016 30.276 30.300 -0.013 0.000 1.046 70 R HN 0.546 nan 8.270 nan 0.000 0.508 71 Y N 2.596 122.824 120.300 -0.121 0.000 2.544 71 Y HA 0.099 3.731 4.550 -1.530 0.000 0.330 71 Y C -2.072 173.795 175.900 -0.056 0.000 1.136 71 Y CA -2.631 55.433 58.100 -0.060 0.000 1.417 71 Y CB 0.554 38.954 38.460 -0.101 0.000 1.229 71 Y HN -0.058 nan 8.280 nan 0.000 0.532 72 P HA 0.140 nan 4.420 nan 0.000 0.268 72 P C -1.226 176.057 177.300 -0.028 0.000 1.204 72 P CA 0.185 63.197 63.100 -0.146 0.000 0.768 72 P CB 0.512 32.097 31.700 -0.191 0.000 0.842 73 R N 1.534 122.027 120.500 -0.012 0.000 2.337 73 R HA 0.517 3.941 4.340 -1.526 0.000 0.319 73 R C -0.189 176.101 176.300 -0.016 0.000 0.954 73 R CA -0.262 55.839 56.100 0.001 0.000 0.840 73 R CB 0.802 31.101 30.300 -0.002 0.000 1.164 73 R HN 0.429 nan 8.270 nan 0.000 0.472 74 T N 0.816 115.358 114.554 -0.020 0.000 3.658 74 T HA 0.104 3.538 4.350 -1.526 0.000 0.245 74 T C 0.576 175.261 174.700 -0.025 0.000 1.292 74 T CA -0.553 61.534 62.100 -0.023 0.000 1.598 74 T CB 0.341 69.195 68.868 -0.024 0.000 0.861 74 T HN 0.318 nan 8.240 nan 0.000 0.663 75 L N 1.619 122.829 121.223 -0.021 0.000 2.017 75 L HA 0.016 3.440 4.340 -1.526 0.000 0.208 75 L C 2.690 179.550 176.870 -0.017 0.000 1.073 75 L CA 2.040 56.867 54.840 -0.022 0.000 0.745 75 L CB -0.484 41.563 42.059 -0.019 0.000 0.894 75 L HN 0.682 nan 8.230 nan 0.000 0.432 76 Q N -0.661 119.131 119.800 -0.012 0.000 2.050 76 Q HA -0.274 3.150 4.340 -1.526 0.000 0.202 76 Q C 1.927 177.922 176.000 -0.008 0.000 0.980 76 Q CA 2.240 58.038 55.803 -0.008 0.000 0.840 76 Q CB -0.050 28.684 28.738 -0.006 0.000 0.898 76 Q HN 0.627 nan 8.270 nan 0.000 0.424 77 E N 0.905 121.100 120.200 -0.009 0.000 2.077 77 E HA -0.178 3.257 4.350 -1.526 0.000 0.193 77 E C 1.744 178.337 176.600 -0.013 0.000 0.989 77 E CA 1.452 57.849 56.400 -0.006 0.000 0.800 77 E CB -0.115 29.584 29.700 -0.002 0.000 0.746 77 E HN 0.437 nan 8.360 nan 0.000 0.452 78 D N 0.182 120.565 120.400 -0.028 0.000 2.104 78 D HA -0.164 3.560 4.640 -1.526 0.000 0.194 78 D C 1.908 178.193 176.300 -0.025 0.000 0.994 78 D CA 1.046 55.020 54.000 -0.043 0.000 0.830 78 D CB -0.606 40.155 40.800 -0.064 0.000 0.959 78 D HN 0.239 nan 8.370 nan 0.000 0.452 79 C N 0.721 120.011 119.300 -0.016 0.000 2.446 79 C HA -0.061 3.483 4.460 -1.526 0.000 0.277 79 C C 2.626 177.616 174.990 -0.001 0.000 1.275 79 C CA 0.234 59.248 59.018 -0.007 0.000 1.727 79 C CB -0.794 26.944 27.740 -0.003 0.000 2.010 79 C HN 0.395 nan 8.230 nan 0.000 0.486 80 E N 0.799 120.998 120.200 -0.000 0.000 2.070 80 E HA -0.247 3.188 4.350 -1.526 0.000 0.197 80 E C 2.186 178.790 176.600 0.007 0.000 1.004 80 E CA 1.475 57.877 56.400 0.004 0.000 0.805 80 E CB -0.085 29.619 29.700 0.005 0.000 0.744 80 E HN 0.602 nan 8.360 nan 0.000 0.451 81 K N 0.228 120.632 120.400 0.007 0.000 2.057 81 K HA -0.108 3.297 4.320 -1.526 0.000 0.206 81 K C 2.213 178.821 176.600 0.013 0.000 1.050 81 K CA 0.911 57.206 56.287 0.013 0.000 0.935 81 K CB -0.097 32.413 32.500 0.016 0.000 0.715 81 K HN 0.127 nan 8.250 nan 0.000 0.439 82 L N 1.118 122.345 121.223 0.006 0.000 2.056 82 L HA -0.177 3.247 4.340 -1.526 0.000 0.207 82 L C 2.426 179.302 176.870 0.011 0.000 1.078 82 L CA 1.074 55.919 54.840 0.009 0.000 0.749 82 L CB -0.584 41.477 42.059 0.004 0.000 0.901 82 L HN 0.358 nan 8.230 nan 0.000 0.433 83 N N 0.658 119.364 118.700 0.009 0.000 2.166 83 N HA -0.205 3.619 4.740 -1.526 0.000 0.186 83 N C 1.767 177.284 175.510 0.011 0.000 1.019 83 N CA 1.108 54.163 53.050 0.010 0.000 0.856 83 N CB 0.144 38.636 38.487 0.009 0.000 0.993 83 N HN 0.337 nan 8.380 nan 0.000 0.426 84 K N 0.209 120.616 120.400 0.012 0.000 2.211 84 K HA -0.088 3.317 4.320 -1.526 0.000 0.203 84 K C 1.659 178.268 176.600 0.014 0.000 1.050 84 K CA 0.717 57.011 56.287 0.013 0.000 0.945 84 K CB 0.030 32.538 32.500 0.014 0.000 0.732 84 K HN -0.016 nan 8.250 nan 0.000 0.451 85 R N 1.130 121.639 120.500 0.016 0.000 2.320 85 R HA 0.037 3.462 4.340 -1.526 0.000 0.211 85 R C -0.447 175.861 176.300 0.014 0.000 0.931 85 R CA 0.377 56.487 56.100 0.017 0.000 1.071 85 R CB 0.014 30.327 30.300 0.021 0.000 1.025 85 R HN -0.004 nan 8.270 nan 0.000 0.495 86 K N -1.329 119.078 120.400 0.012 0.000 3.230 86 K HA -0.141 3.264 4.320 -1.526 0.000 0.285 86 K C -0.532 176.074 176.600 0.010 0.000 1.196 86 K CA 0.667 56.960 56.287 0.010 0.000 0.838 86 K CB -2.779 29.726 32.500 0.009 0.000 1.262 86 K HN 0.083 nan 8.250 nan 0.000 0.492 87 V N 1.803 121.724 119.914 0.011 0.000 2.843 87 V HA -0.031 3.174 4.120 -1.526 0.000 0.305 87 V C 1.827 177.928 176.094 0.012 0.000 1.065 87 V CA 0.335 62.642 62.300 0.011 0.000 1.116 87 V CB 0.975 32.806 31.823 0.013 0.000 0.968 87 V HN 0.213 nan 8.190 nan 0.000 0.487 88 D N 2.174 122.581 120.400 0.011 0.000 2.201 88 D HA 0.140 3.865 4.640 -1.526 0.000 0.209 88 D C 0.331 176.640 176.300 0.016 0.000 0.961 88 D CA 0.912 54.919 54.000 0.011 0.000 0.861 88 D CB 0.845 41.649 40.800 0.006 0.000 0.997 88 D HN 0.361 nan 8.370 nan 0.000 0.486 89 L N 0.722 121.958 121.223 0.022 0.000 2.482 89 L HA 0.385 3.809 4.340 -1.526 0.000 0.263 89 L C -1.896 175.006 176.870 0.054 0.000 0.957 89 L CA -0.558 54.303 54.840 0.035 0.000 0.836 89 L CB 2.480 44.555 42.059 0.028 0.000 1.324 89 L HN -0.353 nan 8.230 nan 0.000 0.406 90 V N 4.411 124.366 119.914 0.069 0.000 2.495 90 V HA 0.441 3.645 4.120 -1.526 0.000 0.298 90 V C -0.832 175.357 176.094 0.159 0.000 1.031 90 V CA -0.417 61.934 62.300 0.086 0.000 0.871 90 V CB 1.646 33.495 31.823 0.044 0.000 0.988 90 V HN 0.566 nan 8.190 nan 0.000 0.432 91 F N 4.769 124.715 119.950 -0.007 0.000 2.402 91 F HA 0.778 4.389 4.527 -1.527 0.000 0.355 91 F C 0.173 175.972 175.800 -0.002 0.000 1.123 91 F CA -1.352 56.640 58.000 -0.013 0.000 1.021 91 F CB 1.272 40.258 39.000 -0.024 0.000 1.160 91 F HN 0.507 nan 8.300 nan 0.000 0.451 92 A N 8.680 131.250 122.820 -0.417 0.000 3.030 92 A HA 0.551 3.956 4.320 -1.526 0.000 0.335 92 A C -2.941 174.384 177.584 -0.432 0.000 1.089 92 A CA -1.248 50.577 52.037 -0.353 0.000 0.807 92 A CB -0.200 18.726 19.000 -0.123 0.000 1.099 92 A HN 0.461 nan 8.150 nan 0.000 0.474 93 P HA 0.348 nan 4.420 nan 0.000 0.278 93 P C 0.302 177.495 177.300 -0.177 0.000 1.258 93 P CA -0.094 62.695 63.100 -0.519 0.000 0.811 93 P CB 1.429 32.632 31.700 -0.828 0.000 1.063 94 S N -0.261 115.382 115.700 -0.094 0.000 2.632 94 S HA 0.148 3.703 4.470 -1.526 0.000 0.267 94 S C 1.433 176.095 174.600 0.104 0.000 1.276 94 S CA -0.606 57.615 58.200 0.035 0.000 0.998 94 S CB 0.136 63.345 63.200 0.015 0.000 0.953 94 S HN 0.192 nan 8.310 nan 0.000 0.547 95 V N 1.817 121.872 119.914 0.237 0.000 2.287 95 V HA -0.161 3.044 4.120 -1.526 0.000 0.248 95 V C 2.729 178.927 176.094 0.172 0.000 1.053 95 V CA 2.302 64.803 62.300 0.336 0.000 1.027 95 V CB -0.926 31.041 31.823 0.240 0.000 0.646 95 V HN 1.013 nan 8.190 nan 0.000 0.447 96 K N -0.349 120.113 120.400 0.103 0.000 2.211 96 K HA -0.175 3.230 4.320 -1.526 0.000 0.203 96 K C 2.073 178.688 176.600 0.025 0.000 1.050 96 K CA 1.306 57.642 56.287 0.080 0.000 0.945 96 K CB -0.027 32.511 32.500 0.063 0.000 0.732 96 K HN 0.556 nan 8.250 nan 0.000 0.451 97 E N 0.212 120.396 120.200 -0.027 0.000 2.150 97 E HA -0.131 3.304 4.350 -1.526 0.000 0.193 97 E C 1.748 178.261 176.600 -0.144 0.000 0.985 97 E CA 0.664 57.029 56.400 -0.060 0.000 0.814 97 E CB 0.187 29.848 29.700 -0.065 0.000 0.752 97 E HN 0.249 nan 8.360 nan 0.000 0.466 98 I N -0.405 119.977 120.570 -0.313 0.000 2.480 98 I HA -0.136 3.118 4.170 -1.526 0.000 0.251 98 I C 0.466 176.219 176.117 -0.607 0.000 1.124 98 I CA 1.204 62.139 61.300 -0.609 0.000 1.444 98 I CB -0.207 37.082 38.000 -1.186 0.000 1.098 98 I HN 0.048 nan 8.210 nan 0.000 0.428 99 Y N 0.784 121.032 120.300 -0.088 0.000 2.748 99 Y HA 0.295 3.928 4.550 -1.528 0.000 0.359 99 Y C -1.693 174.242 175.900 0.057 0.000 1.030 99 Y CA -1.733 56.316 58.100 -0.085 0.000 1.169 99 Y CB 0.560 38.956 38.460 -0.107 0.000 1.127 99 Y HN -0.022 nan 8.280 nan 0.000 0.644 100 P HA -0.124 nan 4.420 nan 0.000 0.218 100 P C 0.028 177.417 177.300 0.147 0.000 1.148 100 P CA 1.618 64.808 63.100 0.150 0.000 0.822 100 P CB 0.285 32.059 31.700 0.123 0.000 0.784 101 N N -1.443 117.370 118.700 0.189 0.000 2.234 101 N HA 0.372 4.197 4.740 -1.526 0.000 0.227 101 N C 0.248 175.837 175.510 0.131 0.000 1.151 101 N CA 0.240 53.372 53.050 0.138 0.000 0.865 101 N CB 0.693 39.252 38.487 0.121 0.000 1.066 101 N HN 0.049 nan 8.380 nan 0.000 0.515 102 G N 0.264 109.157 108.800 0.155 0.000 2.707 102 G HA2 -0.279 2.765 3.960 -1.526 0.000 0.686 102 G HA3 -0.279 2.765 3.960 -1.526 0.000 0.686 102 G C 0.744 175.662 174.900 0.031 0.000 1.315 102 G CA -0.157 44.992 45.100 0.082 0.000 0.832 102 G HN 0.176 nan 8.290 nan 0.000 0.573 103 T N -2.629 111.832 114.554 -0.156 0.000 2.985 103 T HA 0.103 3.537 4.350 -1.526 0.000 0.266 103 T C 1.707 176.362 174.700 -0.075 0.000 1.076 103 T CA 1.877 63.790 62.100 -0.312 0.000 1.135 103 T CB -0.015 68.538 68.868 -0.526 0.000 0.890 103 T HN 0.660 nan 8.240 nan 0.000 0.480 104 E N 1.363 121.544 120.200 -0.031 0.000 2.204 104 E HA -0.064 3.370 4.350 -1.526 0.000 0.194 104 E C 1.901 178.535 176.600 0.056 0.000 0.989 104 E CA 1.517 57.916 56.400 -0.002 0.000 0.824 104 E CB -0.045 29.652 29.700 -0.005 0.000 0.756 104 E HN 0.817 nan 8.360 nan 0.000 0.477 105 T N -2.655 111.952 114.554 0.089 0.000 3.085 105 T HA 0.044 3.478 4.350 -1.526 0.000 0.264 105 T C 0.385 175.172 174.700 0.145 0.000 1.019 105 T CA -0.466 61.698 62.100 0.107 0.000 0.910 105 T CB 0.055 68.968 68.868 0.075 0.000 1.059 105 T HN 0.050 nan 8.240 nan 0.000 0.542 106 H N 2.216 121.348 119.070 0.104 0.000 2.732 106 H HA 0.188 3.828 4.556 -1.526 0.000 0.351 106 H C -0.130 175.307 175.328 0.182 0.000 1.090 106 H CA 0.458 56.599 56.048 0.156 0.000 1.431 106 H CB 0.861 30.754 29.762 0.219 0.000 1.447 106 H HN 0.178 nan 8.280 nan 0.000 0.582 107 T N 5.912 120.362 114.554 -0.173 0.000 2.923 107 T HA -0.019 3.416 4.350 -1.526 0.000 0.304 107 T C -0.364 174.459 174.700 0.204 0.000 1.044 107 T CA 0.688 62.750 62.100 -0.063 0.000 1.141 107 T CB -0.393 68.377 68.868 -0.163 0.000 1.023 107 T HN 0.480 nan 8.240 nan 0.000 0.533 108 Y N -0.125 120.238 120.300 0.104 0.000 2.633 108 Y HA 0.799 4.433 4.550 -1.526 0.000 0.339 108 Y C -1.097 174.859 175.900 0.093 0.000 1.045 108 Y CA -1.717 56.461 58.100 0.129 0.000 1.098 108 Y CB 0.952 39.471 38.460 0.098 0.000 1.296 108 Y HN 0.279 nan 8.280 nan 0.000 0.494 109 V N 2.112 122.215 119.914 0.314 0.000 2.487 109 V HA 0.337 3.541 4.120 -1.526 0.000 0.298 109 V C -1.148 175.102 176.094 0.260 0.000 1.028 109 V CA -0.662 61.759 62.300 0.200 0.000 0.860 109 V CB 1.409 33.330 31.823 0.164 0.000 0.991 109 V HN 0.907 nan 8.190 nan 0.000 0.427 110 D N 3.320 123.856 120.400 0.226 0.000 2.649 110 D HA 0.478 4.202 4.640 -1.526 0.000 0.249 110 D C -1.334 175.033 176.300 0.113 0.000 1.112 110 D CA -0.287 53.829 54.000 0.194 0.000 0.850 110 D CB 2.722 43.671 40.800 0.249 0.000 1.399 110 D HN 0.307 nan 8.370 nan 0.000 0.503 111 V N 5.312 125.271 119.914 0.075 0.000 2.294 111 V HA 0.299 3.504 4.120 -1.526 0.000 0.272 111 V C -1.939 174.167 176.094 0.019 0.000 1.027 111 V CA -1.221 61.102 62.300 0.039 0.000 0.823 111 V CB 0.776 32.605 31.823 0.011 0.000 1.030 111 V HN 0.479 nan 8.190 nan 0.000 0.457 112 P HA 0.558 nan 4.420 nan 0.000 0.274 112 P C 0.466 177.763 177.300 -0.005 0.000 1.237 112 P CA 0.735 63.844 63.100 0.015 0.000 0.793 112 P CB 0.729 32.443 31.700 0.023 0.000 0.977 126 H N 0.621 119.573 119.070 -0.197 0.000 2.267 126 H HA 0.049 3.687 4.556 -1.530 0.000 0.297 126 H C 2.151 177.285 175.328 -0.322 0.000 1.080 126 H CA 2.333 58.168 56.048 -0.355 0.000 1.278 126 H CB -0.418 28.986 29.762 -0.597 0.000 1.365 126 H HN 0.342 nan 8.280 nan 0.000 0.489 127 F N 0.075 119.902 119.950 -0.205 0.000 2.293 127 F HA -0.031 3.570 4.527 -1.543 0.000 0.300 127 F C 2.934 178.629 175.800 -0.176 0.000 1.086 127 F CA 1.014 58.864 58.000 -0.250 0.000 1.375 127 F CB -0.192 38.752 39.000 -0.093 0.000 1.045 127 F HN 0.142 nan 8.300 nan 0.000 0.516 128 R N 0.863 121.380 120.500 0.028 0.000 2.096 128 R HA -0.114 3.310 4.340 -1.526 0.000 0.235 128 R C 2.437 178.728 176.300 -0.016 0.000 1.127 128 R CA 1.499 57.605 56.100 0.010 0.000 0.968 128 R CB -0.864 29.396 30.300 -0.067 0.000 0.861 128 R HN 0.330 nan 8.270 nan 0.000 0.440 129 G N 0.117 108.858 108.800 -0.099 0.000 2.422 129 G HA2 -0.202 2.842 3.960 -1.526 0.000 0.218 129 G HA3 -0.202 2.842 3.960 -1.526 0.000 0.218 129 G C 1.371 176.226 174.900 -0.075 0.000 1.146 129 G CA 0.912 45.962 45.100 -0.083 0.000 0.769 129 G HN 0.229 nan 8.290 nan 0.000 0.547 130 V N 1.877 121.679 119.914 -0.187 0.000 2.270 130 V HA -0.187 3.017 4.120 -1.526 0.000 0.245 130 V C 3.245 179.302 176.094 -0.062 0.000 1.043 130 V CA 2.323 64.537 62.300 -0.143 0.000 1.014 130 V CB -0.621 31.080 31.823 -0.203 0.000 0.645 130 V HN 0.574 nan 8.190 nan 0.000 0.447 131 S N -0.388 115.301 115.700 -0.019 0.000 2.382 131 S HA -0.223 3.331 4.470 -1.526 0.000 0.228 131 S C 1.924 176.543 174.600 0.032 0.000 1.027 131 S CA 1.895 60.093 58.200 -0.004 0.000 0.991 131 S CB -0.854 62.375 63.200 0.048 0.000 0.823 131 S HN 0.584 nan 8.310 nan 0.000 0.469 132 T N 2.325 116.933 114.554 0.091 0.000 2.737 132 T HA 0.070 3.505 4.350 -1.526 0.000 0.265 132 T C 1.703 176.478 174.700 0.125 0.000 1.038 132 T CA 1.304 63.503 62.100 0.165 0.000 1.144 132 T CB -0.433 68.587 68.868 0.254 0.000 0.866 132 T HN 0.345 nan 8.240 nan 0.000 0.434 133 I N 1.067 121.698 120.570 0.103 0.000 2.353 133 I HA -0.011 3.243 4.170 -1.526 0.000 0.248 133 I C 2.169 178.253 176.117 -0.055 0.000 1.119 133 I CA 0.798 62.143 61.300 0.075 0.000 1.417 133 I CB -0.332 37.771 38.000 0.171 0.000 1.078 133 I HN 0.014 nan 8.210 nan 0.000 0.421 134 V N -0.270 119.554 119.914 -0.151 0.000 2.453 134 V HA -0.203 3.001 4.120 -1.526 0.000 0.247 134 V C 2.585 178.259 176.094 -0.699 0.000 1.048 134 V CA 1.826 63.862 62.300 -0.441 0.000 1.049 134 V CB -0.835 30.696 31.823 -0.486 0.000 0.672 134 V HN 0.390 nan 8.190 nan 0.000 0.457 135 S N -0.366 115.127 115.700 -0.344 0.000 2.359 135 S HA -0.295 3.259 4.470 -1.526 0.000 0.224 135 S C 2.043 176.679 174.600 0.060 0.000 1.035 135 S CA 2.213 60.378 58.200 -0.058 0.000 1.018 135 S CB -0.296 63.040 63.200 0.227 0.000 0.876 135 S HN 0.632 nan 8.310 nan 0.000 0.448 136 K N 0.912 121.332 120.400 0.034 0.000 2.057 136 K HA 0.011 3.415 4.320 -1.526 0.000 0.206 136 K C 1.997 178.620 176.600 0.039 0.000 1.050 136 K CA 1.000 57.325 56.287 0.064 0.000 0.935 136 K CB -0.249 32.271 32.500 0.032 0.000 0.715 136 K HN 0.267 nan 8.250 nan 0.000 0.439 137 L N 0.211 121.423 121.223 -0.019 0.000 2.079 137 L HA -0.157 3.267 4.340 -1.526 0.000 0.210 137 L C 2.318 179.285 176.870 0.161 0.000 1.081 137 L CA 1.358 56.226 54.840 0.047 0.000 0.752 137 L CB -0.444 41.639 42.059 0.040 0.000 0.896 137 L HN 0.236 nan 8.230 nan 0.000 0.433 138 F N -0.075 119.851 119.950 -0.040 0.000 2.171 138 F HA -0.206 3.404 4.527 -1.528 0.000 0.300 138 F C 2.367 178.202 175.800 0.059 0.000 1.090 138 F CA 0.403 58.348 58.000 -0.090 0.000 1.293 138 F CB -0.204 38.510 39.000 -0.478 0.000 1.013 138 F HN 0.233 nan 8.300 nan 0.000 0.486 139 N N 0.511 119.405 118.700 0.323 0.000 2.270 139 N HA -0.056 3.769 4.740 -1.526 0.000 0.181 139 N C 1.854 177.428 175.510 0.106 0.000 1.016 139 N CA 0.805 54.002 53.050 0.244 0.000 0.870 139 N CB -0.229 38.387 38.487 0.216 0.000 0.979 139 N HN 0.306 nan 8.380 nan 0.000 0.431 140 L N -0.167 121.087 121.223 0.052 0.000 2.127 140 L HA 0.022 3.446 4.340 -1.526 0.000 0.203 140 L C 1.894 178.705 176.870 -0.099 0.000 1.080 140 L CA 0.629 55.431 54.840 -0.063 0.000 0.768 140 L CB -0.022 41.943 42.059 -0.156 0.000 0.924 140 L HN -0.068 nan 8.230 nan 0.000 0.444 141 V N -1.527 118.359 119.914 -0.047 0.000 2.992 141 V HA -0.040 3.165 4.120 -1.526 0.000 0.250 141 V C 0.702 176.788 176.094 -0.014 0.000 1.090 141 V CA 0.281 62.546 62.300 -0.059 0.000 1.101 141 V CB -0.312 31.500 31.823 -0.019 0.000 0.743 141 V HN 0.546 nan 8.190 nan 0.000 0.468 142 Q N -0.267 119.553 119.800 0.034 0.000 2.451 142 Q HA -0.165 3.260 4.340 -1.526 0.000 0.305 142 Q C -2.087 173.903 176.000 -0.017 0.000 1.345 142 Q CA 0.276 56.095 55.803 0.026 0.000 0.854 142 Q CB -1.646 27.104 28.738 0.019 0.000 1.162 142 Q HN 0.525 nan 8.270 nan 0.000 0.440 143 P HA 0.016 nan 4.420 nan 0.000 0.274 143 P C 0.007 177.252 177.300 -0.093 0.000 1.237 143 P CA -0.140 62.920 63.100 -0.067 0.000 0.793 143 P CB 0.744 32.400 31.700 -0.074 0.000 0.977 144 D N 0.438 120.798 120.400 -0.067 0.000 2.234 144 D HA 0.033 3.757 4.640 -1.526 0.000 0.205 144 D C 0.977 177.228 176.300 -0.081 0.000 0.962 144 D CA 1.281 55.243 54.000 -0.063 0.000 0.855 144 D CB 0.311 41.089 40.800 -0.037 0.000 0.951 144 D HN 0.468 nan 8.370 nan 0.000 0.500 145 I N -2.898 117.621 120.570 -0.085 0.000 2.827 145 I HA 0.644 3.898 4.170 -1.526 0.000 0.298 145 I C -1.879 174.194 176.117 -0.074 0.000 1.235 145 I CA -1.110 60.150 61.300 -0.068 0.000 1.021 145 I CB 2.670 40.652 38.000 -0.030 0.000 1.259 145 I HN -0.240 nan 8.210 nan 0.000 0.427 146 A N 4.372 127.170 122.820 -0.037 0.000 2.422 146 A HA 0.814 4.218 4.320 -1.526 0.000 0.302 146 A C -1.164 176.403 177.584 -0.028 0.000 1.041 146 A CA -0.533 51.495 52.037 -0.014 0.000 0.708 146 A CB 1.432 20.543 19.000 0.186 0.000 1.257 146 A HN 0.872 nan 8.150 nan 0.000 0.414 147 C N 1.497 120.642 119.300 -0.259 0.000 2.382 147 C HA 0.858 4.402 4.460 -1.526 0.000 0.327 147 C C -0.627 174.049 174.990 -0.523 0.000 1.250 147 C CA -0.417 58.485 59.018 -0.193 0.000 1.707 147 C CB -0.583 27.096 27.740 -0.101 0.000 2.272 147 C HN 0.662 nan 8.230 nan 0.000 0.506 148 F N 0.633 120.632 119.950 0.081 0.000 2.588 148 F HA 0.614 4.226 4.527 -1.526 0.000 0.314 148 F C 0.819 176.660 175.800 0.068 0.000 1.069 148 F CA -0.379 57.670 58.000 0.082 0.000 0.931 148 F CB 1.147 40.199 39.000 0.087 0.000 1.260 148 F HN 0.735 nan 8.300 nan 0.000 0.465 149 G N 0.594 109.540 108.800 0.243 0.000 2.483 149 G HA2 0.237 3.281 3.960 -1.526 0.000 0.248 149 G HA3 0.237 3.281 3.960 -1.526 0.000 0.248 149 G C 0.270 175.273 174.900 0.171 0.000 1.248 149 G CA -0.296 44.898 45.100 0.156 0.000 0.838 149 G HN 0.853 nan 8.290 nan 0.000 0.566 150 E N 0.512 120.794 120.200 0.137 0.000 2.371 150 E HA -0.072 3.363 4.350 -1.526 0.000 0.194 150 E C 2.186 178.887 176.600 0.167 0.000 1.012 150 E CA 0.017 56.505 56.400 0.146 0.000 0.860 150 E CB 0.214 29.984 29.700 0.118 0.000 0.811 150 E HN 0.532 nan 8.360 nan 0.000 0.502 151 K N 1.715 122.196 120.400 0.134 0.000 2.032 151 K HA -0.169 3.236 4.320 -1.526 0.000 0.209 151 K C 0.578 177.263 176.600 0.142 0.000 1.048 151 K CA 1.110 57.482 56.287 0.141 0.000 0.927 151 K CB -0.139 32.414 32.500 0.088 0.000 0.712 151 K HN -0.027 nan 8.250 nan 0.000 0.441 152 D N 1.224 121.668 120.400 0.073 0.000 2.508 152 D HA -0.026 3.698 4.640 -1.526 0.000 0.224 152 D C 1.013 177.266 176.300 -0.078 0.000 1.171 152 D CA -0.375 53.596 54.000 -0.048 0.000 1.006 152 D CB -0.386 40.424 40.800 0.018 0.000 1.073 152 D HN 0.164 nan 8.370 nan 0.000 0.513 153 F N 1.137 121.131 119.950 0.072 0.000 2.325 153 F HA -0.020 4.520 4.527 0.021 0.000 0.299 153 F C 1.864 177.673 175.800 0.015 0.000 1.090 153 F CA 0.409 58.434 58.000 0.040 0.000 1.392 153 F CB -0.583 38.433 39.000 0.026 0.000 1.053 153 F HN 0.163 nan 8.300 nan 0.000 0.521 154 Q N 0.710 120.150 119.800 -0.600 0.000 2.119 154 Q HA -0.229 3.195 4.340 -1.526 0.000 0.201 154 Q C 2.335 178.200 176.000 -0.226 0.000 0.972 154 Q CA 1.685 57.295 55.803 -0.322 0.000 0.847 154 Q CB -0.394 28.089 28.738 -0.425 0.000 0.903 154 Q HN 0.718 nan 8.270 nan 0.000 0.433 155 Q N 0.701 120.480 119.800 -0.036 0.000 2.079 155 Q HA -0.190 3.234 4.340 -1.526 0.000 0.200 155 Q C 2.073 178.019 176.000 -0.091 0.000 0.974 155 Q CA 0.973 56.803 55.803 0.045 0.000 0.840 155 Q CB -0.037 28.779 28.738 0.130 0.000 0.898 155 Q HN 0.303 nan 8.270 nan 0.000 0.430 156 L N 0.687 121.880 121.223 -0.049 0.000 2.056 156 L HA -0.015 3.410 4.340 -1.526 0.000 0.207 156 L C 2.232 179.060 176.870 -0.071 0.000 1.078 156 L CA 2.136 56.935 54.840 -0.068 0.000 0.749 156 L CB -0.942 41.149 42.059 0.053 0.000 0.901 156 L HN 0.286 nan 8.230 nan 0.000 0.433 157 A N -0.555 122.247 122.820 -0.030 0.000 1.902 157 A HA -0.213 3.191 4.320 -1.526 0.000 0.217 157 A C 2.288 179.823 177.584 -0.082 0.000 1.181 157 A CA 1.951 53.969 52.037 -0.032 0.000 0.623 157 A CB -1.007 17.997 19.000 0.007 0.000 0.818 157 A HN 0.516 nan 8.150 nan 0.000 0.443 158 L N -0.432 120.704 121.223 -0.144 0.000 2.017 158 L HA -0.132 3.293 4.340 -1.526 0.000 0.208 158 L C 2.091 178.894 176.870 -0.112 0.000 1.073 158 L CA 1.659 56.408 54.840 -0.151 0.000 0.745 158 L CB -0.240 41.690 42.059 -0.214 0.000 0.894 158 L HN 0.307 nan 8.230 nan 0.000 0.432 159 I N -0.268 120.197 120.570 -0.174 0.000 2.252 159 I HA -0.200 3.054 4.170 -1.526 0.000 0.245 159 I C 2.692 178.767 176.117 -0.070 0.000 1.102 159 I CA 1.257 62.440 61.300 -0.196 0.000 1.385 159 I CB -1.289 36.394 38.000 -0.529 0.000 1.064 159 I HN 0.349 nan 8.210 nan 0.000 0.414 160 R N 0.679 121.140 120.500 -0.064 0.000 2.091 160 R HA -0.209 3.215 4.340 -1.526 0.000 0.238 160 R C 2.270 178.587 176.300 0.029 0.000 1.136 160 R CA 1.466 57.567 56.100 0.002 0.000 0.959 160 R CB -0.307 29.995 30.300 0.004 0.000 0.856 160 R HN 0.329 nan 8.270 nan 0.000 0.437 161 K N 0.887 121.294 120.400 0.010 0.000 2.057 161 K HA -0.134 3.271 4.320 -1.526 0.000 0.206 161 K C 2.186 178.823 176.600 0.062 0.000 1.050 161 K CA 1.309 57.612 56.287 0.025 0.000 0.935 161 K CB -0.061 32.440 32.500 0.002 0.000 0.715 161 K HN 0.067 nan 8.250 nan 0.000 0.439 162 M N 0.552 120.196 119.600 0.072 0.000 2.106 162 M HA -0.194 3.370 4.480 -1.526 0.000 0.259 162 M C 1.772 178.226 176.300 0.258 0.000 1.068 162 M CA 1.647 57.034 55.300 0.144 0.000 1.100 162 M CB 0.018 32.692 32.600 0.122 0.000 1.351 162 M HN 0.060 nan 8.290 nan 0.000 0.404 163 V N 0.674 120.742 119.914 0.257 0.000 2.307 163 V HA -0.233 2.971 4.120 -1.526 0.000 0.245 163 V C 2.692 178.919 176.094 0.221 0.000 1.045 163 V CA 1.876 64.379 62.300 0.339 0.000 1.024 163 V CB -1.400 30.553 31.823 0.217 0.000 0.651 163 V HN 0.661 nan 8.190 nan 0.000 0.449 164 A N -0.000 122.897 122.820 0.128 0.000 1.883 164 A HA -0.289 3.115 4.320 -1.526 0.000 0.217 164 A C 1.993 179.618 177.584 0.069 0.000 1.186 164 A CA 2.353 54.439 52.037 0.081 0.000 0.624 164 A CB -0.687 18.346 19.000 0.055 0.000 0.822 164 A HN 0.549 nan 8.150 nan 0.000 0.444 165 D N -0.979 119.465 120.400 0.074 0.000 2.123 165 D HA -0.049 3.675 4.640 -1.526 0.000 0.200 165 D C 1.697 178.015 176.300 0.029 0.000 0.976 165 D CA 1.028 55.056 54.000 0.047 0.000 0.831 165 D CB -0.192 40.638 40.800 0.051 0.000 0.974 165 D HN 0.257 nan 8.370 nan 0.000 0.469 166 M N -0.819 118.814 119.600 0.054 0.000 2.495 166 M HA 0.235 3.800 4.480 -1.526 0.000 0.237 166 M C 1.100 177.293 176.300 -0.178 0.000 1.131 166 M CA 0.257 55.522 55.300 -0.059 0.000 1.032 166 M CB -0.053 32.518 32.600 -0.049 0.000 1.513 166 M HN 0.129 nan 8.290 nan 0.000 0.488 167 G N 0.814 109.581 108.800 -0.056 0.000 2.136 167 G HA2 -0.262 2.783 3.960 -1.526 0.000 0.242 167 G HA3 -0.262 2.783 3.960 -1.526 0.000 0.242 167 G C -0.034 174.821 174.900 -0.075 0.000 0.989 167 G CA -0.406 44.649 45.100 -0.074 0.000 0.682 167 G HN 0.425 nan 8.290 nan 0.000 0.522 168 F N 0.971 120.937 119.950 0.026 0.000 2.538 168 F HA 0.313 3.925 4.527 -1.525 0.000 0.371 168 F C 1.063 176.837 175.800 -0.044 0.000 1.087 168 F CA 0.049 58.048 58.000 -0.002 0.000 1.250 168 F CB 0.783 39.787 39.000 0.006 0.000 1.110 168 F HN 0.023 nan 8.300 nan 0.000 0.570 169 D N 5.774 126.261 120.400 0.144 0.000 2.631 169 D HA 0.292 4.016 4.640 -1.526 0.000 0.227 169 D C -0.637 175.662 176.300 -0.002 0.000 1.146 169 D CA 0.200 54.231 54.000 0.051 0.000 1.009 169 D CB -0.445 40.371 40.800 0.026 0.000 1.057 169 D HN 0.300 nan 8.370 nan 0.000 0.509 170 I N 0.998 121.544 120.570 -0.040 0.000 2.569 170 I HA 0.212 3.467 4.170 -1.526 0.000 0.290 170 I C 0.073 176.132 176.117 -0.097 0.000 1.088 170 I CA -1.076 60.131 61.300 -0.154 0.000 1.047 170 I CB 2.476 40.203 38.000 -0.456 0.000 1.237 170 I HN 0.001 nan 8.210 nan 0.000 0.421 171 E N 6.181 126.341 120.200 -0.067 0.000 2.259 171 E HA 0.295 3.729 4.350 -1.526 0.000 0.281 171 E C -1.028 175.575 176.600 0.005 0.000 1.037 171 E CA -0.538 55.852 56.400 -0.018 0.000 0.854 171 E CB 0.838 30.533 29.700 -0.009 0.000 1.051 171 E HN 0.302 nan 8.360 nan 0.000 0.409 172 I N 5.745 126.346 120.570 0.051 0.000 2.312 172 I HA 0.188 3.442 4.170 -1.526 0.000 0.290 172 I C -0.461 175.742 176.117 0.144 0.000 1.008 172 I CA -0.696 60.690 61.300 0.143 0.000 1.226 172 I CB 1.182 39.262 38.000 0.132 0.000 1.371 172 I HN 0.323 nan 8.210 nan 0.000 0.468 173 V N 5.944 125.966 119.914 0.181 0.000 2.357 173 V HA 0.555 3.759 4.120 -1.526 0.000 0.284 173 V C 0.714 176.913 176.094 0.175 0.000 1.018 173 V CA -0.693 61.686 62.300 0.131 0.000 0.841 173 V CB 1.537 33.407 31.823 0.079 0.000 0.991 173 V HN 0.886 nan 8.190 nan 0.000 0.437 174 G N 3.642 112.529 108.800 0.146 0.000 2.372 174 G HA2 0.535 3.579 3.960 -1.526 0.000 0.283 174 G HA3 0.535 3.579 3.960 -1.526 0.000 0.283 174 G C -0.762 174.202 174.900 0.107 0.000 1.177 174 G CA -0.265 44.925 45.100 0.150 0.000 0.842 174 G HN 0.559 nan 8.290 nan 0.000 0.503 175 V N 5.370 125.347 119.914 0.106 0.000 2.407 175 V HA 0.372 3.576 4.120 -1.526 0.000 0.291 175 V C -1.714 174.420 176.094 0.066 0.000 1.018 175 V CA -1.387 60.956 62.300 0.071 0.000 0.842 175 V CB 1.906 33.763 31.823 0.055 0.000 0.996 175 V HN 0.700 nan 8.190 nan 0.000 0.426 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.130 63.100 0.050 0.000 0.800 176 P CB 0.000 31.724 31.700 0.040 0.000 0.726