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 2vvq_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 3 G C 0.000 174.918 174.900 0.030 0.000 0.946 3 G CA 0.000 45.107 45.100 0.012 0.000 0.502 4 M N -0.856 118.863 119.600 0.197 0.000 2.895 4 M HA 0.619 5.127 4.480 0.047 0.000 0.271 4 M C -1.772 174.569 176.300 0.068 0.000 1.174 4 M CA -1.020 54.354 55.300 0.123 0.000 0.816 4 M CB 1.684 34.352 32.600 0.112 0.000 1.647 4 M HN 0.492 nan 8.290 nan 0.000 0.506 5 R N 1.247 121.739 120.500 -0.013 0.000 2.340 5 R HA 0.629 4.997 4.340 0.047 0.000 0.300 5 R C -1.130 175.061 176.300 -0.181 0.000 1.069 5 R CA -0.485 55.534 56.100 -0.135 0.000 0.984 5 R CB 1.296 31.486 30.300 -0.183 0.000 1.003 5 R HN 0.490 nan 8.270 nan 0.000 0.459 6 V N 4.836 124.599 119.914 -0.250 0.000 2.443 6 V HA 0.225 4.373 4.120 0.047 0.000 0.293 6 V C -0.933 175.016 176.094 -0.241 0.000 1.021 6 V CA -0.959 61.249 62.300 -0.155 0.000 0.848 6 V CB 1.073 32.855 31.823 -0.067 0.000 0.998 6 V HN 0.611 nan 8.190 nan 0.000 0.424 7 Y N 5.167 125.502 120.300 0.058 0.000 2.336 7 Y HA 0.598 5.175 4.550 0.045 0.000 0.335 7 Y C -0.002 175.932 175.900 0.056 0.000 1.046 7 Y CA -0.338 57.796 58.100 0.057 0.000 1.198 7 Y CB 1.060 39.555 38.460 0.059 0.000 1.182 7 Y HN 0.464 nan 8.280 nan 0.000 0.502 8 L N 3.216 124.534 121.223 0.157 0.000 2.322 8 L HA 0.810 5.178 4.340 0.047 0.000 0.281 8 L C 0.346 177.286 176.870 0.116 0.000 1.014 8 L CA -0.315 54.586 54.840 0.102 0.000 0.815 8 L CB 1.963 44.046 42.059 0.040 0.000 1.247 8 L HN 0.763 nan 8.230 nan 0.000 0.421 9 G N 1.483 110.345 108.800 0.102 0.000 2.591 9 G HA2 0.856 4.844 3.960 0.047 0.000 0.306 9 G HA3 0.856 4.844 3.960 0.047 0.000 0.306 9 G C -1.736 173.196 174.900 0.053 0.000 1.334 9 G CA -0.371 44.798 45.100 0.116 0.000 0.981 9 G HN 0.802 nan 8.290 nan 0.000 0.491 10 A N 1.745 124.539 122.820 -0.044 0.000 2.594 10 A HA 0.763 5.110 4.320 0.047 0.000 0.295 10 A C -0.701 176.781 177.584 -0.170 0.000 1.071 10 A CA -0.638 51.366 52.037 -0.054 0.000 0.685 10 A CB 1.701 20.675 19.000 -0.044 0.000 1.285 10 A HN 0.879 nan 8.150 nan 0.000 0.405 11 D N -0.186 120.195 120.400 -0.031 0.000 2.478 11 D HA 0.164 4.832 4.640 0.047 0.000 0.274 11 D C 1.324 177.555 176.300 -0.116 0.000 1.234 11 D CA 0.281 54.254 54.000 -0.046 0.000 1.069 11 D CB -0.096 40.731 40.800 0.044 0.000 1.113 11 D HN 0.708 nan 8.370 nan 0.000 0.571 12 H N -1.397 117.657 119.070 -0.027 0.000 2.422 12 H HA -0.054 4.531 4.556 0.048 0.000 0.298 12 H C 1.499 176.930 175.328 0.172 0.000 1.098 12 H CA 1.498 57.503 56.048 -0.073 0.000 1.315 12 H CB -0.634 28.877 29.762 -0.419 0.000 1.382 12 H HN 0.445 nan 8.280 nan 0.000 0.523 13 A N 1.070 123.682 122.820 -0.347 0.000 2.066 13 A HA 0.087 4.435 4.320 0.047 0.000 0.218 13 A C 2.563 180.153 177.584 0.011 0.000 1.157 13 A CA 1.072 53.063 52.037 -0.077 0.000 0.670 13 A CB -0.622 18.261 19.000 -0.194 0.000 0.804 13 A HN 0.592 nan 8.150 nan 0.000 0.453 14 G N -2.877 105.919 108.800 -0.006 0.000 3.324 14 G HA2 0.188 4.176 3.960 0.047 0.000 0.251 14 G HA3 0.188 4.176 3.960 0.047 0.000 0.251 14 G C 0.986 175.914 174.900 0.045 0.000 1.072 14 G CA 0.524 45.632 45.100 0.014 0.000 0.787 14 G HN 0.437 nan 8.290 nan 0.000 0.537 15 Y N 1.767 122.075 120.300 0.013 0.000 2.097 15 Y HA -0.157 4.421 4.550 0.047 0.000 0.282 15 Y C 2.519 178.444 175.900 0.042 0.000 1.152 15 Y CA 2.119 60.238 58.100 0.032 0.000 1.136 15 Y CB 0.238 38.774 38.460 0.126 0.000 0.975 15 Y HN 0.177 nan 8.280 nan 0.000 0.498 16 E N 0.030 120.213 120.200 -0.029 0.000 2.072 16 E HA -0.184 4.194 4.350 0.047 0.000 0.191 16 E C 2.206 178.721 176.600 -0.141 0.000 0.985 16 E CA 1.171 57.492 56.400 -0.132 0.000 0.801 16 E CB -0.699 29.016 29.700 0.025 0.000 0.750 16 E HN 0.479 nan 8.360 nan 0.000 0.452 17 L N 1.910 123.089 121.223 -0.073 0.000 2.046 17 L HA -0.154 4.214 4.340 0.047 0.000 0.208 17 L C 2.343 179.158 176.870 -0.092 0.000 1.077 17 L CA 1.882 56.686 54.840 -0.061 0.000 0.747 17 L CB -0.518 41.528 42.059 -0.021 0.000 0.896 17 L HN -0.024 nan 8.230 nan 0.000 0.432 18 K N -1.178 119.149 120.400 -0.121 0.000 2.044 18 K HA -0.245 4.103 4.320 0.047 0.000 0.210 18 K C 2.015 178.521 176.600 -0.157 0.000 1.049 18 K CA 1.791 58.002 56.287 -0.127 0.000 0.927 18 K CB -0.077 32.345 32.500 -0.130 0.000 0.713 18 K HN 0.383 nan 8.250 nan 0.000 0.443 19 Q N 0.339 119.976 119.800 -0.271 0.000 2.124 19 Q HA -0.164 4.204 4.340 0.047 0.000 0.202 19 Q C 2.117 178.051 176.000 -0.111 0.000 0.977 19 Q CA 1.323 56.992 55.803 -0.224 0.000 0.850 19 Q CB -0.333 28.207 28.738 -0.330 0.000 0.901 19 Q HN 0.232 nan 8.270 nan 0.000 0.429 20 R N 0.821 121.263 120.500 -0.097 0.000 2.075 20 R HA 0.026 4.394 4.340 0.047 0.000 0.232 20 R C 2.138 178.438 176.300 -0.000 0.000 1.126 20 R CA 0.963 57.037 56.100 -0.043 0.000 0.963 20 R CB -0.485 29.786 30.300 -0.049 0.000 0.858 20 R HN 0.261 nan 8.270 nan 0.000 0.435 21 I N -0.176 120.387 120.570 -0.012 0.000 2.252 21 I HA -0.248 3.950 4.170 0.047 0.000 0.245 21 I C 2.031 178.185 176.117 0.062 0.000 1.102 21 I CA 1.162 62.482 61.300 0.035 0.000 1.385 21 I CB -0.208 37.794 38.000 0.004 0.000 1.064 21 I HN 0.154 nan 8.210 nan 0.000 0.414 22 I N 0.637 121.214 120.570 0.012 0.000 2.163 22 I HA -0.317 3.881 4.170 0.047 0.000 0.243 22 I C 2.630 178.761 176.117 0.023 0.000 1.085 22 I CA 1.516 62.821 61.300 0.008 0.000 1.347 22 I CB -0.287 37.702 38.000 -0.019 0.000 1.044 22 I HN 0.235 nan 8.210 nan 0.000 0.408 23 E N 0.581 120.796 120.200 0.025 0.000 2.051 23 E HA -0.319 4.059 4.350 0.047 0.000 0.192 23 E C 2.109 178.746 176.600 0.061 0.000 0.991 23 E CA 1.794 58.213 56.400 0.031 0.000 0.799 23 E CB -0.272 29.442 29.700 0.024 0.000 0.748 23 E HN 0.518 nan 8.360 nan 0.000 0.449 24 H N -0.283 118.786 119.070 -0.002 0.000 2.352 24 H HA -0.039 4.544 4.556 0.045 0.000 0.299 24 H C 1.894 177.246 175.328 0.040 0.000 1.097 24 H CA 2.054 58.109 56.048 0.012 0.000 1.311 24 H CB -0.224 29.541 29.762 0.006 0.000 1.377 24 H HN 0.218 nan 8.280 nan 0.000 0.504 25 L N -0.053 121.173 121.223 0.005 0.000 2.093 25 L HA -0.128 4.240 4.340 0.047 0.000 0.208 25 L C 2.502 179.381 176.870 0.015 0.000 1.085 25 L CA 1.286 56.136 54.840 0.015 0.000 0.755 25 L CB -0.278 41.810 42.059 0.049 0.000 0.904 25 L HN 0.259 nan 8.230 nan 0.000 0.435 26 K N -0.053 120.342 120.400 -0.009 0.000 2.009 26 K HA -0.237 4.111 4.320 0.047 0.000 0.210 26 K C 2.134 178.698 176.600 -0.059 0.000 1.049 26 K CA 1.591 57.864 56.287 -0.024 0.000 0.929 26 K CB -0.227 32.263 32.500 -0.015 0.000 0.714 26 K HN 0.329 nan 8.250 nan 0.000 0.440 27 Q N -0.033 119.721 119.800 -0.076 0.000 2.234 27 Q HA -0.121 4.247 4.340 0.047 0.000 0.206 27 Q C 1.629 177.545 176.000 -0.140 0.000 0.980 27 Q CA 1.798 57.545 55.803 -0.094 0.000 0.869 27 Q CB -0.088 28.605 28.738 -0.075 0.000 0.912 27 Q HN 0.460 nan 8.270 nan 0.000 0.436 28 T N -3.966 110.471 114.554 -0.196 0.000 3.188 28 T HA 0.355 4.733 4.350 0.047 0.000 0.250 28 T C 1.084 175.633 174.700 -0.252 0.000 1.077 28 T CA 0.242 62.230 62.100 -0.186 0.000 0.967 28 T CB 0.623 69.374 68.868 -0.194 0.000 1.006 28 T HN 0.385 nan 8.240 nan 0.000 0.552 29 G N 0.868 109.535 108.800 -0.223 0.000 2.132 29 G HA2 -0.200 3.788 3.960 0.047 0.000 0.234 29 G HA3 -0.200 3.788 3.960 0.047 0.000 0.234 29 G C -0.204 174.476 174.900 -0.367 0.000 0.989 29 G CA -0.019 44.914 45.100 -0.278 0.000 0.676 29 G HN 0.754 nan 8.290 nan 0.000 0.522 30 H N -0.496 118.530 119.070 -0.073 0.000 2.559 30 H HA 0.664 5.248 4.556 0.046 0.000 0.343 30 H C 0.110 175.398 175.328 -0.066 0.000 1.209 30 H CA -0.453 55.556 56.048 -0.066 0.000 1.287 30 H CB 1.298 31.023 29.762 -0.062 0.000 1.650 30 H HN 0.161 nan 8.280 nan 0.000 0.567 31 E N 2.841 123.082 120.200 0.069 0.000 2.267 31 E HA 0.203 4.581 4.350 0.047 0.000 0.241 31 E C -2.639 173.925 176.600 -0.061 0.000 0.950 31 E CA -2.254 54.138 56.400 -0.013 0.000 0.776 31 E CB 0.516 30.193 29.700 -0.039 0.000 1.207 31 E HN 0.366 nan 8.360 nan 0.000 0.436 32 P HA 0.155 nan 4.420 nan 0.000 0.276 32 P C -0.457 176.787 177.300 -0.093 0.000 1.230 32 P CA 0.055 63.113 63.100 -0.069 0.000 0.776 32 P CB 0.993 32.678 31.700 -0.024 0.000 0.888 33 I N 2.558 123.041 120.570 -0.146 0.000 2.410 33 I HA 0.215 4.413 4.170 0.047 0.000 0.286 33 I C 0.202 176.333 176.117 0.023 0.000 1.009 33 I CA -0.604 60.640 61.300 -0.093 0.000 1.111 33 I CB 1.581 39.445 38.000 -0.226 0.000 1.262 33 I HN 0.167 nan 8.210 nan 0.000 0.443 34 D N 5.475 125.906 120.400 0.051 0.000 2.339 34 D HA 0.177 4.845 4.640 0.047 0.000 0.241 34 D C 0.518 176.892 176.300 0.123 0.000 1.183 34 D CA -0.268 53.776 54.000 0.073 0.000 0.859 34 D CB 1.205 42.034 40.800 0.048 0.000 1.067 34 D HN 0.542 nan 8.370 nan 0.000 0.484 35 C N 3.196 122.592 119.300 0.160 0.000 2.562 35 C HA 0.527 5.015 4.460 0.047 0.000 0.266 35 C C 1.241 176.382 174.990 0.251 0.000 1.382 35 C CA 0.407 59.550 59.018 0.208 0.000 1.742 35 C CB -1.426 26.453 27.740 0.232 0.000 1.812 35 C HN 0.857 nan 8.230 nan 0.000 0.559 36 G N 0.022 108.901 108.800 0.132 0.000 2.555 36 G HA2 0.353 4.341 3.960 0.047 0.000 0.686 36 G HA3 0.353 4.341 3.960 0.047 0.000 0.686 36 G C -0.461 174.096 174.900 -0.571 0.000 1.275 36 G CA -0.525 44.555 45.100 -0.033 0.000 0.871 36 G HN 0.823 nan 8.290 nan 0.000 0.603 37 A N -0.257 121.894 122.820 -1.115 0.000 2.477 37 A HA 0.586 4.934 4.320 0.047 0.000 0.246 37 A C 1.647 179.194 177.584 -0.062 0.000 1.078 37 A CA 0.529 52.159 52.037 -0.680 0.000 0.770 37 A CB 0.161 18.805 19.000 -0.594 0.000 1.011 37 A HN 1.332 nan 8.150 nan 0.000 0.494 38 L N 1.075 122.317 121.223 0.032 0.000 2.418 38 L HA 0.119 4.487 4.340 0.047 0.000 0.218 38 L C 1.464 178.444 176.870 0.184 0.000 1.125 38 L CA 0.817 55.740 54.840 0.138 0.000 0.835 38 L CB -0.272 41.850 42.059 0.106 0.000 0.953 38 L HN 0.820 nan 8.230 nan 0.000 0.454 39 R N -1.296 119.188 120.500 -0.026 0.000 2.836 39 R HA 0.204 4.572 4.340 0.047 0.000 0.269 39 R C -1.342 174.502 176.300 -0.760 0.000 1.010 39 R CA -0.777 55.173 56.100 -0.249 0.000 0.930 39 R CB 1.396 31.642 30.300 -0.090 0.000 1.218 39 R HN -0.187 nan 8.270 nan 0.000 0.473 40 Y N 2.049 121.718 120.300 -1.052 0.000 2.537 40 Y HA 0.124 4.702 4.550 0.046 0.000 0.339 40 Y C -0.815 174.898 175.900 -0.310 0.000 1.066 40 Y CA 0.531 58.176 58.100 -0.760 0.000 1.357 40 Y CB 0.552 38.735 38.460 -0.462 0.000 1.175 40 Y HN 0.452 nan 8.280 nan 0.000 0.525 41 D N 5.267 125.253 120.400 -0.691 0.000 2.473 41 D HA 0.302 4.969 4.640 0.047 0.000 0.253 41 D C 0.500 176.364 176.300 -0.726 0.000 1.233 41 D CA 0.034 53.734 54.000 -0.499 0.000 0.908 41 D CB 1.452 42.121 40.800 -0.218 0.000 1.170 41 D HN 0.713 nan 8.370 nan 0.000 0.558 42 A N 3.563 125.883 122.820 -0.832 0.000 2.032 42 A HA -0.175 4.173 4.320 0.047 0.000 0.221 42 A C 1.297 178.342 177.584 -0.898 0.000 1.165 42 A CA 1.386 52.929 52.037 -0.823 0.000 0.645 42 A CB -0.001 18.841 19.000 -0.263 0.000 0.807 42 A HN 0.564 nan 8.150 nan 0.000 0.453 43 D N -0.011 120.101 120.400 -0.479 0.000 2.349 43 D HA 0.043 4.711 4.640 0.047 0.000 0.214 43 D C -0.076 176.157 176.300 -0.113 0.000 1.063 43 D CA 0.256 54.088 54.000 -0.280 0.000 0.847 43 D CB -0.119 40.594 40.800 -0.146 0.000 0.933 43 D HN 0.677 nan 8.370 nan 0.000 0.513 44 D N 0.564 120.947 120.400 -0.030 0.000 2.360 44 D HA 0.059 4.727 4.640 0.047 0.000 0.242 44 D C -0.172 176.305 176.300 0.295 0.000 1.184 44 D CA -0.006 54.098 54.000 0.173 0.000 0.930 44 D CB 0.880 41.827 40.800 0.246 0.000 1.161 44 D HN -0.286 nan 8.370 nan 0.000 0.447 45 D N 0.112 120.638 120.400 0.210 0.000 2.344 45 D HA 0.082 4.749 4.640 0.047 0.000 0.239 45 D C 0.563 176.905 176.300 0.069 0.000 1.064 45 D CA -0.488 53.550 54.000 0.063 0.000 0.829 45 D CB 0.860 41.601 40.800 -0.099 0.000 1.129 45 D HN 0.546 nan 8.370 nan 0.000 0.506 46 Y N 2.096 122.490 120.300 0.157 0.000 2.224 46 Y HA 0.010 4.588 4.550 0.048 0.000 0.289 46 Y C -1.094 174.877 175.900 0.120 0.000 1.146 46 Y CA 0.682 58.902 58.100 0.200 0.000 1.182 46 Y CB -2.024 36.498 38.460 0.102 0.000 0.983 46 Y HN 0.256 nan 8.280 nan 0.000 0.524 47 P HA -0.271 nan 4.420 nan 0.000 0.215 47 P C 1.832 179.072 177.300 -0.100 0.000 1.163 47 P CA 2.823 65.832 63.100 -0.152 0.000 0.894 47 P CB -0.249 31.280 31.700 -0.284 0.000 0.791 48 A N -1.359 121.307 122.820 -0.256 0.000 1.908 48 A HA -0.213 4.135 4.320 0.047 0.000 0.218 48 A C 2.061 179.510 177.584 -0.225 0.000 1.181 48 A CA 1.727 53.577 52.037 -0.311 0.000 0.627 48 A CB -1.882 16.820 19.000 -0.497 0.000 0.818 48 A HN 0.155 nan 8.150 nan 0.000 0.445 49 F N -0.514 119.458 119.950 0.036 0.000 2.186 49 F HA -0.201 4.354 4.527 0.046 0.000 0.299 49 F C 2.630 178.468 175.800 0.063 0.000 1.090 49 F CA 1.007 59.042 58.000 0.058 0.000 1.307 49 F CB -0.609 38.438 39.000 0.078 0.000 1.019 49 F HN 0.249 nan 8.300 nan 0.000 0.489 50 C N 0.110 119.556 119.300 0.244 0.000 2.486 50 C HA -0.024 4.464 4.460 0.047 0.000 0.279 50 C C 2.702 177.751 174.990 0.099 0.000 1.302 50 C CA 0.118 59.240 59.018 0.173 0.000 1.720 50 C CB -0.988 26.867 27.740 0.192 0.000 2.030 50 C HN 0.408 nan 8.230 nan 0.000 0.490 51 I N 1.941 122.549 120.570 0.063 0.000 2.264 51 I HA -0.239 3.959 4.170 0.047 0.000 0.248 51 I C 2.757 178.879 176.117 0.009 0.000 1.111 51 I CA 1.663 62.976 61.300 0.022 0.000 1.382 51 I CB -0.491 37.503 38.000 -0.009 0.000 1.060 51 I HN 0.296 nan 8.210 nan 0.000 0.418 52 A N 0.681 123.514 122.820 0.022 0.000 1.858 52 A HA -0.180 4.168 4.320 0.047 0.000 0.216 52 A C 2.563 180.148 177.584 0.002 0.000 1.190 52 A CA 1.950 53.997 52.037 0.017 0.000 0.617 52 A CB -0.995 18.041 19.000 0.059 0.000 0.827 52 A HN 0.419 nan 8.150 nan 0.000 0.443 53 A N -0.188 122.669 122.820 0.062 0.000 1.883 53 A HA 0.120 4.468 4.320 0.047 0.000 0.217 53 A C 2.533 180.109 177.584 -0.013 0.000 1.186 53 A CA 2.379 54.456 52.037 0.067 0.000 0.624 53 A CB -1.098 17.986 19.000 0.142 0.000 0.822 53 A HN 1.099 nan 8.150 nan 0.000 0.444 54 A N -1.149 121.675 122.820 0.007 0.000 1.898 54 A HA -0.059 4.289 4.320 0.047 0.000 0.216 54 A C 2.313 179.862 177.584 -0.058 0.000 1.181 54 A CA 2.264 54.297 52.037 -0.007 0.000 0.620 54 A CB -1.286 17.724 19.000 0.016 0.000 0.819 54 A HN 0.439 nan 8.150 nan 0.000 0.442 55 T N -0.170 114.342 114.554 -0.069 0.000 2.708 55 T HA -0.153 4.225 4.350 0.047 0.000 0.266 55 T C 2.063 176.666 174.700 -0.163 0.000 1.037 55 T CA 1.664 63.711 62.100 -0.088 0.000 1.146 55 T CB -0.245 68.582 68.868 -0.069 0.000 0.865 55 T HN 0.514 nan 8.240 nan 0.000 0.435 56 R N 0.499 120.831 120.500 -0.279 0.000 2.092 56 R HA -0.038 4.330 4.340 0.047 0.000 0.231 56 R C 2.770 178.680 176.300 -0.650 0.000 1.119 56 R CA 1.547 57.325 56.100 -0.538 0.000 0.970 56 R CB -0.595 29.203 30.300 -0.836 0.000 0.864 56 R HN 0.327 nan 8.270 nan 0.000 0.440 57 T N 0.587 114.854 114.554 -0.478 0.000 2.737 57 T HA -0.088 4.290 4.350 0.047 0.000 0.265 57 T C 1.993 176.662 174.700 -0.053 0.000 1.038 57 T CA 1.312 63.329 62.100 -0.138 0.000 1.144 57 T CB -0.165 68.733 68.868 0.049 0.000 0.866 57 T HN -0.012 nan 8.240 nan 0.000 0.434 58 V N 1.746 121.621 119.914 -0.065 0.000 2.407 58 V HA -0.114 4.034 4.120 0.047 0.000 0.248 58 V C 2.809 178.879 176.094 -0.039 0.000 1.055 58 V CA 1.577 63.855 62.300 -0.038 0.000 1.049 58 V CB -1.085 30.717 31.823 -0.035 0.000 0.662 58 V HN 0.531 nan 8.190 nan 0.000 0.455 59 A N -0.650 122.131 122.820 -0.065 0.000 2.119 59 A HA -0.077 4.271 4.320 0.047 0.000 0.217 59 A C 1.176 178.749 177.584 -0.018 0.000 1.153 59 A CA 0.987 52.996 52.037 -0.047 0.000 0.692 59 A CB -0.215 18.745 19.000 -0.067 0.000 0.799 59 A HN 0.510 nan 8.150 nan 0.000 0.458 60 D N 0.123 120.522 120.400 -0.002 0.000 2.460 60 D HA 0.410 5.078 4.640 0.047 0.000 0.232 60 D C -3.020 173.325 176.300 0.075 0.000 1.079 60 D CA -2.469 51.572 54.000 0.067 0.000 0.864 60 D CB 1.032 41.935 40.800 0.172 0.000 1.048 60 D HN -0.023 nan 8.370 nan 0.000 0.523 61 P HA 0.229 nan 4.420 nan 0.000 0.264 61 P C 0.829 178.160 177.300 0.052 0.000 1.193 61 P CA 0.292 63.418 63.100 0.043 0.000 0.763 61 P CB 0.912 32.633 31.700 0.034 0.000 0.810 62 G N 1.866 110.693 108.800 0.044 0.000 2.179 62 G HA2 -0.241 3.747 3.960 0.047 0.000 0.260 62 G HA3 -0.241 3.747 3.960 0.047 0.000 0.260 62 G C 0.388 175.316 174.900 0.046 0.000 0.977 62 G CA 0.343 45.467 45.100 0.040 0.000 0.641 62 G HN 0.806 nan 8.290 nan 0.000 0.533 63 S N -0.540 115.210 115.700 0.083 0.000 2.672 63 S HA 0.866 5.364 4.470 0.047 0.000 0.276 63 S C 0.148 174.810 174.600 0.104 0.000 1.207 63 S CA -0.608 57.665 58.200 0.121 0.000 1.002 63 S CB 2.220 65.597 63.200 0.295 0.000 0.998 63 S HN 0.693 nan 8.310 nan 0.000 0.542 64 L N 0.074 121.364 121.223 0.111 0.000 2.257 64 L HA 0.850 5.218 4.340 0.047 0.000 0.257 64 L C 0.359 177.394 176.870 0.274 0.000 1.033 64 L CA -0.962 53.965 54.840 0.145 0.000 0.835 64 L CB 2.350 44.394 42.059 -0.026 0.000 1.398 64 L HN 0.950 nan 8.230 nan 0.000 0.429 65 G N 0.536 109.543 108.800 0.345 0.000 2.667 65 G HA2 0.777 4.765 3.960 0.047 0.000 0.298 65 G HA3 0.777 4.765 3.960 0.047 0.000 0.298 65 G C -1.585 173.427 174.900 0.187 0.000 1.377 65 G CA -0.342 44.923 45.100 0.276 0.000 0.964 65 G HN 0.371 nan 8.290 nan 0.000 0.493 66 I N 1.169 121.800 120.570 0.102 0.000 2.512 66 I HA 0.412 4.610 4.170 0.047 0.000 0.287 66 I C -0.357 175.763 176.117 0.004 0.000 1.069 66 I CA -1.199 60.090 61.300 -0.019 0.000 1.056 66 I CB 2.332 40.315 38.000 -0.027 0.000 1.229 66 I HN 0.421 nan 8.210 nan 0.000 0.429 67 V N 4.678 124.577 119.914 -0.024 0.000 2.495 67 V HA 0.756 4.904 4.120 0.047 0.000 0.298 67 V C -0.893 175.191 176.094 -0.017 0.000 1.031 67 V CA -0.663 61.643 62.300 0.010 0.000 0.871 67 V CB 1.720 33.566 31.823 0.040 0.000 0.988 67 V HN 0.517 nan 8.190 nan 0.000 0.432 68 L N 4.568 125.786 121.223 -0.007 0.000 2.381 68 L HA 1.046 5.414 4.340 0.047 0.000 0.268 68 L C 0.617 177.464 176.870 -0.039 0.000 0.997 68 L CA 0.283 55.107 54.840 -0.026 0.000 0.818 68 L CB 1.906 43.951 42.059 -0.023 0.000 1.310 68 L HN 1.065 nan 8.230 nan 0.000 0.416 69 G N -0.048 108.710 108.800 -0.070 0.000 2.947 69 G HA2 0.504 4.492 3.960 0.047 0.000 0.293 69 G HA3 0.504 4.492 3.960 0.047 0.000 0.293 69 G C 0.440 175.284 174.900 -0.094 0.000 1.243 69 G CA 0.037 45.068 45.100 -0.115 0.000 0.802 69 G HN 0.712 nan 8.290 nan 0.000 0.560 70 G N 0.042 108.775 108.800 -0.111 0.000 2.484 70 G HA2 -0.048 3.940 3.960 0.047 0.000 0.215 70 G HA3 -0.048 3.940 3.960 0.047 0.000 0.215 70 G C 2.027 176.880 174.900 -0.079 0.000 1.219 70 G CA 2.697 47.752 45.100 -0.074 0.000 0.791 70 G HN 1.389 nan 8.290 nan 0.000 0.550 71 S N -1.142 114.499 115.700 -0.097 0.000 2.486 71 S HA 0.374 4.872 4.470 0.047 0.000 0.220 71 S C 1.963 176.520 174.600 -0.072 0.000 1.011 71 S CA 1.021 59.165 58.200 -0.092 0.000 0.921 71 S CB 0.253 63.393 63.200 -0.101 0.000 0.785 71 S HN 1.703 nan 8.310 nan 0.000 0.517 72 G N 1.741 110.483 108.800 -0.097 0.000 2.195 72 G HA2 -0.297 3.691 3.960 0.047 0.000 0.246 72 G HA3 -0.297 3.691 3.960 0.047 0.000 0.246 72 G C 0.914 175.748 174.900 -0.110 0.000 0.984 72 G CA 0.376 45.424 45.100 -0.086 0.000 0.633 72 G HN 0.449 nan 8.290 nan 0.000 0.525 73 N N 0.933 119.554 118.700 -0.131 0.000 2.173 73 N HA -0.035 4.733 4.740 0.047 0.000 0.184 73 N C 2.416 177.828 175.510 -0.162 0.000 1.025 73 N CA 1.766 54.746 53.050 -0.116 0.000 0.852 73 N CB -0.790 37.641 38.487 -0.094 0.000 0.998 73 N HN 0.518 nan 8.380 nan 0.000 0.427 74 G N 0.921 109.525 108.800 -0.326 0.000 2.450 74 G HA2 -0.228 3.760 3.960 0.047 0.000 0.220 74 G HA3 -0.228 3.760 3.960 0.047 0.000 0.220 74 G C 1.483 176.193 174.900 -0.316 0.000 1.130 74 G CA 0.830 45.627 45.100 -0.504 0.000 0.760 74 G HN 0.309 nan 8.290 nan 0.000 0.557 75 E N 0.443 120.474 120.200 -0.281 0.000 2.072 75 E HA -0.059 4.319 4.350 0.047 0.000 0.190 75 E C 2.620 179.230 176.600 0.017 0.000 0.982 75 E CA 1.435 57.809 56.400 -0.044 0.000 0.803 75 E CB -0.295 29.373 29.700 -0.052 0.000 0.755 75 E HN 0.684 nan 8.360 nan 0.000 0.453 76 Q N 0.621 120.409 119.800 -0.020 0.000 2.119 76 Q HA -0.072 4.296 4.340 0.047 0.000 0.201 76 Q C 1.922 177.936 176.000 0.023 0.000 0.972 76 Q CA 1.374 57.177 55.803 -0.000 0.000 0.847 76 Q CB -0.581 28.149 28.738 -0.013 0.000 0.903 76 Q HN 0.294 nan 8.270 nan 0.000 0.433 77 I N 1.213 121.798 120.570 0.024 0.000 2.179 77 I HA -0.287 3.911 4.170 0.047 0.000 0.242 77 I C 2.498 178.663 176.117 0.081 0.000 1.088 77 I CA 1.248 62.578 61.300 0.051 0.000 1.357 77 I CB -0.614 37.419 38.000 0.055 0.000 1.051 77 I HN 0.417 nan 8.210 nan 0.000 0.409 78 A N 0.682 123.578 122.820 0.128 0.000 1.877 78 A HA -0.193 4.155 4.320 0.047 0.000 0.216 78 A C 2.536 180.170 177.584 0.083 0.000 1.186 78 A CA 1.985 54.100 52.037 0.130 0.000 0.620 78 A CB -0.970 18.155 19.000 0.209 0.000 0.822 78 A HN 0.444 nan 8.150 nan 0.000 0.443 79 A N 0.040 122.906 122.820 0.076 0.000 1.933 79 A HA -0.192 4.155 4.320 0.047 0.000 0.218 79 A C 1.870 179.479 177.584 0.042 0.000 1.175 79 A CA 1.703 53.772 52.037 0.053 0.000 0.628 79 A CB -0.611 18.417 19.000 0.046 0.000 0.814 79 A HN 0.550 nan 8.150 nan 0.000 0.444 80 N N -0.153 118.573 118.700 0.044 0.000 2.459 80 N HA -0.071 4.697 4.740 0.047 0.000 0.181 80 N C 1.107 176.647 175.510 0.050 0.000 1.046 80 N CA 0.691 53.767 53.050 0.043 0.000 0.904 80 N CB -0.082 38.430 38.487 0.041 0.000 0.964 80 N HN 0.339 nan 8.380 nan 0.000 0.444 81 K N 0.574 121.004 120.400 0.050 0.000 2.365 81 K HA 0.078 4.426 4.320 0.047 0.000 0.199 81 K C 0.293 176.917 176.600 0.039 0.000 1.045 81 K CA 0.035 56.352 56.287 0.050 0.000 0.962 81 K CB -0.151 32.376 32.500 0.045 0.000 0.759 81 K HN -0.010 nan 8.250 nan 0.000 0.469 82 V N 4.300 124.232 119.914 0.029 0.000 2.521 82 V HA 0.055 4.203 4.120 0.047 0.000 0.286 82 V C -2.219 173.884 176.094 0.015 0.000 1.034 82 V CA -1.580 60.728 62.300 0.014 0.000 1.045 82 V CB 0.487 32.313 31.823 0.005 0.000 0.974 82 V HN 0.032 nan 8.190 nan 0.000 0.480 83 P HA 0.178 nan 4.420 nan 0.000 0.262 83 P C 1.010 178.309 177.300 -0.002 0.000 1.182 83 P CA 1.383 64.485 63.100 0.004 0.000 0.761 83 P CB 0.527 32.219 31.700 -0.014 0.000 0.795 84 G N 1.878 110.680 108.800 0.005 0.000 2.234 84 G HA2 -0.223 3.765 3.960 0.047 0.000 0.260 84 G HA3 -0.223 3.765 3.960 0.047 0.000 0.260 84 G C 0.435 175.331 174.900 -0.007 0.000 0.987 84 G CA 0.062 45.159 45.100 -0.004 0.000 0.625 84 G HN 0.868 nan 8.290 nan 0.000 0.532 85 A N 0.163 122.984 122.820 0.003 0.000 2.354 85 A HA 0.783 5.131 4.320 0.047 0.000 0.269 85 A C 0.566 178.155 177.584 0.010 0.000 1.109 85 A CA 0.008 52.048 52.037 0.006 0.000 0.800 85 A CB 0.407 19.415 19.000 0.013 0.000 1.045 85 A HN 0.501 nan 8.150 nan 0.000 0.489 86 R N 1.254 121.757 120.500 0.005 0.000 2.422 86 R HA 0.385 4.753 4.340 0.047 0.000 0.307 86 R C -1.570 174.742 176.300 0.020 0.000 1.004 86 R CA -0.224 55.879 56.100 0.006 0.000 0.882 86 R CB 1.490 31.776 30.300 -0.023 0.000 1.164 86 R HN 0.635 nan 8.270 nan 0.000 0.489 87 C N 3.548 122.860 119.300 0.020 0.000 2.291 87 C HA 0.699 5.187 4.460 0.047 0.000 0.322 87 C C 0.652 175.643 174.990 0.001 0.000 1.205 87 C CA -0.289 58.735 59.018 0.010 0.000 1.495 87 C CB -0.257 27.488 27.740 0.008 0.000 2.127 87 C HN 0.924 nan 8.230 nan 0.000 0.452 88 A N 5.702 128.517 122.820 -0.009 0.000 2.287 88 A HA 0.595 4.943 4.320 0.047 0.000 0.273 88 A C -0.406 177.163 177.584 -0.025 0.000 1.091 88 A CA -0.408 51.626 52.037 -0.004 0.000 0.817 88 A CB 0.416 19.418 19.000 0.003 0.000 1.069 88 A HN 0.925 nan 8.150 nan 0.000 0.492 89 L N 1.695 122.933 121.223 0.025 0.000 2.257 89 L HA 0.545 4.913 4.340 0.047 0.000 0.290 89 L C 0.145 177.075 176.870 0.098 0.000 1.044 89 L CA -0.185 54.689 54.840 0.056 0.000 0.810 89 L CB 0.700 42.817 42.059 0.098 0.000 1.193 89 L HN 0.785 nan 8.230 nan 0.000 0.425 90 A N 6.819 129.647 122.820 0.013 0.000 2.249 90 A HA 0.395 4.743 4.320 0.047 0.000 0.314 90 A C 0.200 177.827 177.584 0.072 0.000 1.290 90 A CA -0.700 51.306 52.037 -0.053 0.000 0.893 90 A CB 0.181 19.078 19.000 -0.171 0.000 1.165 90 A HN 0.909 nan 8.150 nan 0.000 0.530 91 W N 2.414 123.704 121.300 -0.016 0.000 2.862 91 W HA 0.395 5.092 4.660 0.062 0.000 0.376 91 W C -0.204 176.314 176.519 -0.002 0.000 1.028 91 W CA 0.311 57.702 57.345 0.077 0.000 1.757 91 W CB -1.036 28.504 29.460 0.132 0.000 1.128 91 W HN 0.871 nan 8.180 nan 0.000 0.566 92 S N -1.381 114.066 115.700 -0.422 0.000 2.611 92 S HA 0.348 4.846 4.470 0.047 0.000 0.268 92 S C 0.153 174.546 174.600 -0.344 0.000 1.156 92 S CA -0.394 57.557 58.200 -0.414 0.000 0.817 92 S CB 2.260 65.059 63.200 -0.670 0.000 1.122 92 S HN -0.206 nan 8.310 nan 0.000 0.466 93 V N 1.554 121.322 119.914 -0.243 0.000 2.343 93 V HA -0.186 3.962 4.120 0.047 0.000 0.247 93 V C 2.909 178.895 176.094 -0.180 0.000 1.051 93 V CA 2.492 64.690 62.300 -0.169 0.000 1.036 93 V CB -0.990 30.764 31.823 -0.114 0.000 0.654 93 V HN 0.969 nan 8.190 nan 0.000 0.451 94 Q N 0.296 119.955 119.800 -0.234 0.000 2.050 94 Q HA -0.240 4.128 4.340 0.047 0.000 0.202 94 Q C 2.306 178.153 176.000 -0.256 0.000 0.980 94 Q CA 2.578 58.246 55.803 -0.225 0.000 0.840 94 Q CB -0.200 28.390 28.738 -0.246 0.000 0.898 94 Q HN 0.818 nan 8.270 nan 0.000 0.424 95 T N -2.026 112.298 114.554 -0.384 0.000 2.904 95 T HA 0.096 4.474 4.350 0.047 0.000 0.267 95 T C 1.896 176.481 174.700 -0.192 0.000 1.059 95 T CA 0.829 62.723 62.100 -0.343 0.000 1.137 95 T CB -0.367 68.166 68.868 -0.557 0.000 0.879 95 T HN 0.349 nan 8.240 nan 0.000 0.467 96 A N 2.037 124.757 122.820 -0.166 0.000 1.902 96 A HA 0.280 4.628 4.320 0.047 0.000 0.217 96 A C 2.808 180.427 177.584 0.058 0.000 1.181 96 A CA 1.933 53.956 52.037 -0.023 0.000 0.623 96 A CB -1.413 17.580 19.000 -0.011 0.000 0.818 96 A HN 0.718 nan 8.150 nan 0.000 0.443 97 A N -0.329 122.479 122.820 -0.020 0.000 1.873 97 A HA -0.005 4.343 4.320 0.047 0.000 0.215 97 A C 2.167 179.736 177.584 -0.025 0.000 1.186 97 A CA 1.459 53.488 52.037 -0.012 0.000 0.616 97 A CB -0.644 18.330 19.000 -0.043 0.000 0.823 97 A HN 0.459 nan 8.150 nan 0.000 0.442 98 L N -0.634 120.527 121.223 -0.103 0.000 2.083 98 L HA -0.195 4.173 4.340 0.047 0.000 0.209 98 L C 3.084 179.911 176.870 -0.072 0.000 1.083 98 L CA 0.879 55.604 54.840 -0.192 0.000 0.752 98 L CB -0.588 41.283 42.059 -0.314 0.000 0.899 98 L HN 0.450 nan 8.230 nan 0.000 0.433 99 A N 0.105 122.920 122.820 -0.008 0.000 1.892 99 A HA -0.229 4.119 4.320 0.047 0.000 0.218 99 A C 2.420 180.071 177.584 0.112 0.000 1.188 99 A CA 1.621 53.696 52.037 0.063 0.000 0.631 99 A CB -0.406 18.654 19.000 0.099 0.000 0.822 99 A HN 0.266 nan 8.150 nan 0.000 0.447 100 R N -0.640 119.942 120.500 0.137 0.000 2.062 100 R HA -0.088 4.280 4.340 0.047 0.000 0.231 100 R C 2.200 178.648 176.300 0.246 0.000 1.136 100 R CA 1.506 57.685 56.100 0.132 0.000 0.948 100 R CB -0.933 29.401 30.300 0.058 0.000 0.845 100 R HN 0.835 nan 8.270 nan 0.000 0.430 101 E N -0.132 120.188 120.200 0.201 0.000 2.072 101 E HA -0.165 4.213 4.350 0.047 0.000 0.191 101 E C 1.693 178.485 176.600 0.320 0.000 0.985 101 E CA 1.115 57.669 56.400 0.257 0.000 0.801 101 E CB 0.122 29.930 29.700 0.179 0.000 0.750 101 E HN 0.538 nan 8.360 nan 0.000 0.452 102 H N -1.339 117.685 119.070 -0.075 0.000 2.439 102 H HA 0.139 4.703 4.556 0.015 0.000 0.299 102 H C 1.140 176.390 175.328 -0.130 0.000 1.033 102 H CA 0.759 56.506 56.048 -0.501 0.000 1.348 102 H CB 0.346 29.872 29.762 -0.394 0.000 1.449 102 H HN 0.159 nan 8.280 nan 0.000 0.544 103 N N 0.766 119.527 118.700 0.101 0.000 2.280 103 N HA -0.067 4.701 4.740 0.047 0.000 0.192 103 N C 0.088 175.498 175.510 -0.166 0.000 1.109 103 N CA -0.087 52.968 53.050 0.008 0.000 0.855 103 N CB 0.363 38.866 38.487 0.027 0.000 0.974 103 N HN 0.133 nan 8.380 nan 0.000 0.482 104 N N 1.069 119.627 118.700 -0.237 0.000 2.708 104 N HA -0.228 4.539 4.740 0.047 0.000 0.251 104 N C -0.831 174.526 175.510 -0.254 0.000 1.017 104 N CA 0.523 53.262 53.050 -0.518 0.000 0.742 104 N CB -1.138 36.431 38.487 -1.531 0.000 0.943 104 N HN 0.381 nan 8.380 nan 0.000 0.539 105 A N 0.459 123.250 122.820 -0.049 0.000 2.492 105 A HA 0.206 4.554 4.320 0.047 0.000 0.254 105 A C 1.202 178.857 177.584 0.120 0.000 1.091 105 A CA 0.064 52.129 52.037 0.047 0.000 0.768 105 A CB 0.329 19.402 19.000 0.123 0.000 1.028 105 A HN 0.533 nan 8.150 nan 0.000 0.498 106 Q N 1.396 121.245 119.800 0.083 0.000 2.378 106 Q HA 0.227 4.595 4.340 0.047 0.000 0.205 106 Q C -0.483 175.710 176.000 0.322 0.000 0.954 106 Q CA 0.862 56.741 55.803 0.127 0.000 0.901 106 Q CB -0.171 28.598 28.738 0.052 0.000 0.981 106 Q HN 0.693 nan 8.270 nan 0.000 0.483 107 L N 0.147 121.527 121.223 0.262 0.000 2.354 107 L HA 0.567 4.935 4.340 0.047 0.000 0.264 107 L C -0.666 176.132 176.870 -0.120 0.000 1.008 107 L CA -1.097 53.836 54.840 0.154 0.000 0.819 107 L CB 1.962 44.061 42.059 0.066 0.000 1.339 107 L HN 0.042 nan 8.230 nan 0.000 0.420 108 I N -1.689 118.585 120.570 -0.493 0.000 2.689 108 I HA 0.934 5.132 4.170 0.047 0.000 0.299 108 I C 0.084 176.039 176.117 -0.270 0.000 1.059 108 I CA -0.727 60.287 61.300 -0.477 0.000 1.055 108 I CB 2.096 39.613 38.000 -0.804 0.000 1.243 108 I HN 0.531 nan 8.210 nan 0.000 0.425 109 G N 4.967 113.674 108.800 -0.156 0.000 2.367 109 G HA2 0.731 4.719 3.960 0.047 0.000 0.314 109 G HA3 0.731 4.719 3.960 0.047 0.000 0.314 109 G C -0.845 174.012 174.900 -0.073 0.000 1.130 109 G CA -0.674 44.371 45.100 -0.092 0.000 0.864 109 G HN 0.611 nan 8.290 nan 0.000 0.486 110 I N 0.851 121.394 120.570 -0.045 0.000 2.545 110 I HA 0.398 4.596 4.170 0.047 0.000 0.292 110 I C 0.608 176.750 176.117 0.041 0.000 1.040 110 I CA -1.018 60.294 61.300 0.020 0.000 1.068 110 I CB 2.546 40.539 38.000 -0.010 0.000 1.251 110 I HN 0.569 nan 8.210 nan 0.000 0.424 111 G N 3.055 111.912 108.800 0.095 0.000 2.356 111 G HA2 0.355 4.343 3.960 0.047 0.000 0.300 111 G HA3 0.355 4.343 3.960 0.047 0.000 0.300 111 G C 0.935 175.854 174.900 0.032 0.000 1.107 111 G CA -0.220 44.890 45.100 0.016 0.000 0.960 111 G HN 0.938 nan 8.290 nan 0.000 0.418 112 G N 2.017 110.822 108.800 0.008 0.000 2.470 112 G HA2 -0.168 3.820 3.960 0.047 0.000 0.220 112 G HA3 -0.168 3.820 3.960 0.047 0.000 0.220 112 G C 1.582 176.478 174.900 -0.006 0.000 1.121 112 G CA 0.161 45.271 45.100 0.016 0.000 0.766 112 G HN 0.603 nan 8.290 nan 0.000 0.553 113 R N -0.742 119.732 120.500 -0.043 0.000 2.317 113 R HA 0.279 4.646 4.340 0.047 0.000 0.208 113 R C 1.570 177.801 176.300 -0.116 0.000 0.914 113 R CA 0.024 56.090 56.100 -0.056 0.000 1.060 113 R CB 0.148 30.421 30.300 -0.045 0.000 1.015 113 R HN 0.269 nan 8.270 nan 0.000 0.498 114 M N -0.591 118.876 119.600 -0.222 0.000 2.367 114 M HA 0.179 4.687 4.480 0.047 0.000 0.256 114 M C -0.077 175.861 176.300 -0.603 0.000 1.091 114 M CA 0.749 55.780 55.300 -0.448 0.000 1.049 114 M CB 0.350 32.576 32.600 -0.623 0.000 1.406 114 M HN -0.003 nan 8.290 nan 0.000 0.498 115 H N -0.377 118.698 119.070 0.009 0.000 2.928 115 H HA 0.376 4.961 4.556 0.047 0.000 0.371 115 H C -0.069 175.258 175.328 -0.003 0.000 1.186 115 H CA -0.638 55.415 56.048 0.010 0.000 1.134 115 H CB 1.064 30.831 29.762 0.009 0.000 1.824 115 H HN 0.024 nan 8.280 nan 0.000 0.554 116 T N -1.762 112.867 114.554 0.125 0.000 2.813 116 T HA 0.125 4.503 4.350 0.047 0.000 0.297 116 T C 1.628 176.357 174.700 0.048 0.000 1.036 116 T CA -0.547 61.588 62.100 0.059 0.000 1.044 116 T CB 0.521 69.410 68.868 0.035 0.000 0.993 116 T HN 0.258 nan 8.240 nan 0.000 0.535 117 V N 2.027 121.947 119.914 0.010 0.000 2.287 117 V HA -0.178 3.970 4.120 0.047 0.000 0.248 117 V C 3.132 179.193 176.094 -0.055 0.000 1.053 117 V CA 2.370 64.657 62.300 -0.022 0.000 1.027 117 V CB -1.760 30.044 31.823 -0.031 0.000 0.646 117 V HN 1.097 nan 8.190 nan 0.000 0.447 118 A N -0.346 122.447 122.820 -0.044 0.000 1.908 118 A HA -0.295 4.052 4.320 0.047 0.000 0.218 118 A C 2.175 179.718 177.584 -0.068 0.000 1.181 118 A CA 2.195 54.196 52.037 -0.060 0.000 0.627 118 A CB -0.534 18.446 19.000 -0.033 0.000 0.818 118 A HN 0.648 nan 8.150 nan 0.000 0.445 119 E N -0.414 119.763 120.200 -0.038 0.000 2.051 119 E HA -0.094 4.283 4.350 0.047 0.000 0.192 119 E C 2.353 178.861 176.600 -0.153 0.000 0.991 119 E CA 1.008 57.371 56.400 -0.062 0.000 0.799 119 E CB -0.315 29.397 29.700 0.020 0.000 0.748 119 E HN 0.621 nan 8.360 nan 0.000 0.449 120 A N 1.064 123.810 122.820 -0.123 0.000 1.902 120 A HA -0.168 4.180 4.320 0.047 0.000 0.217 120 A C 2.180 179.667 177.584 -0.160 0.000 1.181 120 A CA 1.129 53.069 52.037 -0.161 0.000 0.623 120 A CB -0.605 18.365 19.000 -0.050 0.000 0.818 120 A HN 0.138 nan 8.150 nan 0.000 0.443 121 L N -1.004 120.111 121.223 -0.181 0.000 2.109 121 L HA -0.138 4.230 4.340 0.047 0.000 0.207 121 L C 3.090 179.846 176.870 -0.191 0.000 1.086 121 L CA 0.838 55.508 54.840 -0.282 0.000 0.760 121 L CB -0.590 41.159 42.059 -0.516 0.000 0.910 121 L HN 0.439 nan 8.230 nan 0.000 0.437 122 A N 0.668 123.404 122.820 -0.140 0.000 1.908 122 A HA -0.214 4.134 4.320 0.047 0.000 0.218 122 A C 2.213 179.751 177.584 -0.077 0.000 1.181 122 A CA 1.628 53.615 52.037 -0.084 0.000 0.627 122 A CB -0.672 18.279 19.000 -0.081 0.000 0.818 122 A HN 0.332 nan 8.150 nan 0.000 0.445 123 I N -0.528 119.967 120.570 -0.125 0.000 2.127 123 I HA -0.261 3.937 4.170 0.047 0.000 0.241 123 I C 2.395 178.490 176.117 -0.036 0.000 1.075 123 I CA 1.469 62.693 61.300 -0.127 0.000 1.334 123 I CB -0.465 37.398 38.000 -0.228 0.000 1.040 123 I HN 0.171 nan 8.210 nan 0.000 0.405 124 V N 0.865 120.763 119.914 -0.027 0.000 2.282 124 V HA -0.336 3.812 4.120 0.047 0.000 0.249 124 V C 2.112 178.277 176.094 0.119 0.000 1.057 124 V CA 2.162 64.502 62.300 0.067 0.000 1.032 124 V CB -0.718 31.139 31.823 0.057 0.000 0.645 124 V HN 0.429 nan 8.190 nan 0.000 0.447 125 D N 0.265 120.721 120.400 0.092 0.000 2.117 125 D HA -0.129 4.539 4.640 0.047 0.000 0.197 125 D C 2.246 178.587 176.300 0.069 0.000 0.987 125 D CA 1.692 55.756 54.000 0.108 0.000 0.829 125 D CB -0.415 40.453 40.800 0.113 0.000 0.961 125 D HN 0.450 nan 8.370 nan 0.000 0.460 126 A N 0.541 123.391 122.820 0.051 0.000 1.908 126 A HA -0.194 4.154 4.320 0.047 0.000 0.218 126 A C 2.117 179.747 177.584 0.077 0.000 1.181 126 A CA 1.125 53.186 52.037 0.039 0.000 0.627 126 A CB -0.991 18.012 19.000 0.005 0.000 0.818 126 A HN 0.237 nan 8.150 nan 0.000 0.445 127 F N 1.161 121.082 119.950 -0.049 0.000 2.102 127 F HA -0.166 4.385 4.527 0.040 0.000 0.298 127 F C 2.238 178.016 175.800 -0.037 0.000 1.105 127 F CA 2.154 60.127 58.000 -0.045 0.000 1.239 127 F CB -0.349 38.618 39.000 -0.054 0.000 0.991 127 F HN 0.133 nan 8.300 nan 0.000 0.474 128 V N -1.910 117.922 119.914 -0.137 0.000 3.306 128 V HA 0.011 4.159 4.120 0.047 0.000 0.264 128 V C 1.653 177.666 176.094 -0.136 0.000 1.149 128 V CA 1.712 63.849 62.300 -0.272 0.000 1.143 128 V CB -1.374 30.253 31.823 -0.328 0.000 0.767 128 V HN 0.542 nan 8.190 nan 0.000 0.476 129 T N -3.714 110.804 114.554 -0.061 0.000 2.971 129 T HA 0.161 4.539 4.350 0.047 0.000 0.252 129 T C 0.827 175.515 174.700 -0.021 0.000 1.022 129 T CA 0.502 62.595 62.100 -0.011 0.000 0.980 129 T CB -0.251 68.631 68.868 0.023 0.000 1.044 129 T HN 0.423 nan 8.240 nan 0.000 0.501 130 T N 5.213 119.744 114.554 -0.038 0.000 2.761 130 T HA 0.459 4.837 4.350 0.047 0.000 0.296 130 T C -2.641 172.057 174.700 -0.003 0.000 0.934 130 T CA -0.954 61.138 62.100 -0.013 0.000 1.091 130 T CB 1.108 69.977 68.868 0.002 0.000 0.896 130 T HN 0.230 nan 8.240 nan 0.000 0.515 131 P HA 0.084 nan 4.420 nan 0.000 0.278 131 P C -0.190 177.193 177.300 0.138 0.000 1.238 131 P CA -0.878 62.258 63.100 0.059 0.000 0.794 131 P CB 0.579 32.295 31.700 0.027 0.000 0.955 132 W N 3.476 124.762 121.300 -0.023 0.000 2.322 132 W HA -0.017 4.667 4.660 0.040 0.000 0.328 132 W C 0.868 177.400 176.519 0.023 0.000 1.395 132 W CA 0.050 57.395 57.345 -0.001 0.000 1.267 132 W CB 0.577 30.036 29.460 -0.002 0.000 1.259 132 W HN 0.535 nan 8.180 nan 0.000 0.560 133 S N 4.346 119.800 115.700 -0.411 0.000 2.402 133 S HA -0.216 4.282 4.470 0.047 0.000 0.229 133 S C 1.050 175.134 174.600 -0.861 0.000 1.021 133 S CA 1.502 59.395 58.200 -0.511 0.000 0.974 133 S CB -0.240 62.810 63.200 -0.251 0.000 0.800 133 S HN 0.734 nan 8.310 nan 0.000 0.484 134 K N 0.151 119.419 120.400 -1.887 0.000 3.349 134 K HA -0.167 4.181 4.320 0.047 0.000 0.310 134 K C 0.302 176.557 176.600 -0.575 0.000 1.267 134 K CA 0.410 55.950 56.287 -1.244 0.000 0.920 134 K CB -2.751 29.395 32.500 -0.591 0.000 1.240 134 K HN 0.667 nan 8.250 nan 0.000 0.453 135 A N 1.441 123.965 122.820 -0.493 0.000 2.445 135 A HA 0.052 4.400 4.320 0.047 0.000 0.242 135 A C 1.504 178.989 177.584 -0.164 0.000 1.075 135 A CA 0.449 52.336 52.037 -0.251 0.000 0.777 135 A CB 0.633 19.494 19.000 -0.231 0.000 1.013 135 A HN 0.389 nan 8.150 nan 0.000 0.493 136 Q N 1.106 120.825 119.800 -0.135 0.000 2.045 136 Q HA -0.274 4.094 4.340 0.047 0.000 0.206 136 Q C 2.148 178.114 176.000 -0.057 0.000 0.991 136 Q CA 2.510 58.271 55.803 -0.070 0.000 0.851 136 Q CB -0.176 28.519 28.738 -0.071 0.000 0.911 136 Q HN 0.881 nan 8.270 nan 0.000 0.418 137 R N -1.210 119.191 120.500 -0.165 0.000 2.115 137 R HA -0.153 4.215 4.340 0.047 0.000 0.230 137 R C 1.808 178.078 176.300 -0.050 0.000 1.111 137 R CA 1.547 57.557 56.100 -0.149 0.000 0.976 137 R CB -0.625 29.527 30.300 -0.247 0.000 0.870 137 R HN 0.411 nan 8.270 nan 0.000 0.445 138 H N 0.616 119.728 119.070 0.070 0.000 2.363 138 H HA -0.064 4.510 4.556 0.030 0.000 0.301 138 H C 2.015 177.521 175.328 0.296 0.000 1.074 138 H CA 1.692 57.860 56.048 0.200 0.000 1.354 138 H CB -0.264 29.690 29.762 0.320 0.000 1.397 138 H HN 0.256 nan 8.280 nan 0.000 0.516 139 Q N 1.444 121.511 119.800 0.445 0.000 2.124 139 Q HA -0.118 4.250 4.340 0.047 0.000 0.202 139 Q C 2.482 178.592 176.000 0.183 0.000 0.977 139 Q CA 1.458 57.471 55.803 0.349 0.000 0.850 139 Q CB -0.107 28.817 28.738 0.309 0.000 0.901 139 Q HN 0.333 nan 8.270 nan 0.000 0.429 140 R N -0.505 120.072 120.500 0.128 0.000 2.091 140 R HA -0.121 4.247 4.340 0.047 0.000 0.238 140 R C 2.177 178.529 176.300 0.086 0.000 1.136 140 R CA 1.674 57.823 56.100 0.083 0.000 0.959 140 R CB -0.042 30.287 30.300 0.047 0.000 0.856 140 R HN 0.193 nan 8.270 nan 0.000 0.437 141 R N -0.064 120.499 120.500 0.106 0.000 2.075 141 R HA -0.031 4.337 4.340 0.047 0.000 0.232 141 R C 2.349 178.701 176.300 0.086 0.000 1.126 141 R CA 1.553 57.711 56.100 0.096 0.000 0.963 141 R CB -0.280 30.093 30.300 0.121 0.000 0.858 141 R HN 0.275 nan 8.270 nan 0.000 0.435 142 I N 0.961 121.588 120.570 0.094 0.000 2.226 142 I HA -0.268 3.930 4.170 0.047 0.000 0.245 142 I C 1.442 177.590 176.117 0.052 0.000 1.100 142 I CA 1.226 62.556 61.300 0.051 0.000 1.374 142 I CB -0.236 37.767 38.000 0.005 0.000 1.057 142 I HN 0.117 nan 8.210 nan 0.000 0.413 143 D N 0.949 121.389 120.400 0.067 0.000 2.117 143 D HA -0.147 4.521 4.640 0.047 0.000 0.197 143 D C 2.234 178.573 176.300 0.065 0.000 0.987 143 D CA 1.355 55.392 54.000 0.061 0.000 0.829 143 D CB -0.231 40.608 40.800 0.064 0.000 0.961 143 D HN 0.315 nan 8.370 nan 0.000 0.460 144 I N 0.260 120.871 120.570 0.069 0.000 2.208 144 I HA -0.252 3.946 4.170 0.047 0.000 0.245 144 I C 2.309 178.487 176.117 0.102 0.000 1.097 144 I CA 0.569 61.914 61.300 0.075 0.000 1.363 144 I CB -0.128 37.908 38.000 0.060 0.000 1.051 144 I HN 0.020 nan 8.210 nan 0.000 0.413 145 L N 1.012 122.291 121.223 0.093 0.000 2.056 145 L HA -0.104 4.264 4.340 0.047 0.000 0.207 145 L C 2.549 179.509 176.870 0.150 0.000 1.078 145 L CA 2.030 56.944 54.840 0.123 0.000 0.749 145 L CB -0.762 41.346 42.059 0.082 0.000 0.901 145 L HN 0.183 nan 8.230 nan 0.000 0.433 146 A N -0.870 122.006 122.820 0.092 0.000 1.933 146 A HA -0.240 4.108 4.320 0.047 0.000 0.218 146 A C 2.243 179.865 177.584 0.063 0.000 1.175 146 A CA 1.686 53.762 52.037 0.065 0.000 0.628 146 A CB -0.616 18.406 19.000 0.036 0.000 0.814 146 A HN 0.532 nan 8.150 nan 0.000 0.444 147 E N -1.131 119.117 120.200 0.079 0.000 2.106 147 E HA -0.204 4.174 4.350 0.047 0.000 0.192 147 E C 1.734 178.388 176.600 0.090 0.000 0.984 147 E CA 1.538 57.979 56.400 0.068 0.000 0.806 147 E CB -0.542 29.201 29.700 0.071 0.000 0.750 147 E HN 0.691 nan 8.360 nan 0.000 0.458 148 Y N 1.205 121.534 120.300 0.047 0.000 2.181 148 Y HA -0.144 4.435 4.550 0.047 0.000 0.288 148 Y C 1.917 177.893 175.900 0.127 0.000 1.146 148 Y CA 2.099 60.250 58.100 0.085 0.000 1.164 148 Y CB 0.020 38.528 38.460 0.081 0.000 0.982 148 Y HN 0.089 nan 8.280 nan 0.000 0.515 149 E N -0.096 120.122 120.200 0.030 0.000 2.160 149 E HA -0.258 4.120 4.350 0.047 0.000 0.195 149 E C 2.295 178.764 176.600 -0.218 0.000 0.991 149 E CA 1.050 57.412 56.400 -0.064 0.000 0.810 149 E CB -0.149 29.571 29.700 0.033 0.000 0.742 149 E HN 0.469 nan 8.360 nan 0.000 0.466 150 R N -0.063 120.347 120.500 -0.151 0.000 2.093 150 R HA -0.073 4.295 4.340 0.047 0.000 0.224 150 R C 2.257 178.422 176.300 -0.224 0.000 1.101 150 R CA 1.778 57.783 56.100 -0.157 0.000 0.979 150 R CB 0.142 30.397 30.300 -0.075 0.000 0.877 150 R HN 0.211 nan 8.270 nan 0.000 0.441 151 T N -5.179 109.244 114.554 -0.218 0.000 2.959 151 T HA 0.093 4.471 4.350 0.047 0.000 0.254 151 T C 0.334 174.922 174.700 -0.186 0.000 1.003 151 T CA 0.043 62.040 62.100 -0.172 0.000 0.950 151 T CB -0.016 68.816 68.868 -0.061 0.000 1.090 151 T HN 0.491 nan 8.240 nan 0.000 0.503 152 H N 1.578 120.408 119.070 -0.400 0.000 2.884 152 H HA -0.124 4.460 4.556 0.046 0.000 0.289 152 H C -0.707 174.546 175.328 -0.125 0.000 1.142 152 H CA 0.499 56.213 56.048 -0.557 0.000 1.158 152 H CB -1.436 28.118 29.762 -0.346 0.000 1.325 152 H HN 0.615 nan 8.280 nan 0.000 0.366 153 E N 0.969 121.230 120.200 0.102 0.000 2.129 153 E HA 0.437 4.815 4.350 0.047 0.000 0.283 153 E C 0.218 177.004 176.600 0.311 0.000 1.080 153 E CA 0.042 56.543 56.400 0.169 0.000 0.867 153 E CB 0.996 30.755 29.700 0.098 0.000 1.056 153 E HN 0.397 nan 8.360 nan 0.000 0.404 154 A N 5.882 128.878 122.820 0.292 0.000 2.524 154 A HA 0.173 4.521 4.320 0.047 0.000 0.250 154 A C -1.865 175.787 177.584 0.113 0.000 1.078 154 A CA -1.168 50.989 52.037 0.201 0.000 0.761 154 A CB -0.347 18.704 19.000 0.085 0.000 1.012 154 A HN 0.388 nan 8.150 nan 0.000 0.500 155 P HA 0.269 nan 4.420 nan 0.000 0.269 155 P C -2.454 174.862 177.300 0.026 0.000 1.209 155 P CA -0.878 62.255 63.100 0.054 0.000 0.776 155 P CB -0.299 31.426 31.700 0.042 0.000 0.876 156 P HA 0.117 nan 4.420 nan 0.000 0.275 156 P C -0.454 176.852 177.300 0.009 0.000 1.227 156 P CA -0.111 63.000 63.100 0.018 0.000 0.781 156 P CB 0.527 32.239 31.700 0.020 0.000 0.906 157 V N 4.936 124.852 119.914 0.004 0.000 2.583 157 V HA 0.156 4.304 4.120 0.047 0.000 0.287 157 V C -1.633 174.464 176.094 0.005 0.000 1.051 157 V CA -1.165 61.135 62.300 0.001 0.000 1.010 157 V CB 0.096 31.917 31.823 -0.003 0.000 0.988 157 V HN 0.634 nan 8.190 nan 0.000 0.478 158 P HA 0.438 nan 4.420 nan 0.000 0.261 158 P C 0.075 177.378 177.300 0.005 0.000 1.183 158 P CA 0.501 63.605 63.100 0.006 0.000 0.761 158 P CB 0.234 31.937 31.700 0.006 0.000 0.785 159 G N 0.000 108.803 108.800 0.006 0.000 5.446 159 G HA2 0.000 3.988 3.960 0.047 0.000 0.244 159 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925