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 1yvw_1_B DATA FIRST_RESID 4 DATA SEQUENCE AFKLLYKTIE ERKGSPLPES YTNYLFSKGE DKILKKIGEE CAEVIIACKN DATA SEQUENCE NDKEEVVKEX VDVFYHCFVL LAEKNIALED VXREVKERNG KL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.615 177.584 0.052 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 4 A CB 0.000 18.913 19.000 -0.146 0.000 0.831 5 F N 1.947 122.013 119.950 0.194 0.000 2.186 5 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 5 F C 2.163 178.167 175.800 0.341 0.000 1.090 5 F CA 2.005 60.209 58.000 0.339 0.000 1.307 5 F CB -0.046 39.143 39.000 0.314 0.000 1.019 5 F HN 0.192 nan 8.300 nan 0.000 0.489 6 K N -0.426 120.186 120.400 0.354 0.000 2.097 6 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 6 K C 2.044 178.786 176.600 0.237 0.000 1.050 6 K CA 0.653 57.072 56.287 0.220 0.000 0.938 6 K CB -0.332 32.245 32.500 0.130 0.000 0.718 6 K HN 0.153 nan 8.250 nan 0.000 0.442 7 L N 1.110 122.453 121.223 0.201 0.000 2.046 7 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 7 L C 2.259 179.248 176.870 0.198 0.000 1.077 7 L CA 1.320 56.254 54.840 0.158 0.000 0.747 7 L CB -0.749 41.373 42.059 0.106 0.000 0.896 7 L HN 0.188 nan 8.230 nan 0.000 0.432 8 L N -1.088 120.300 121.223 0.275 0.000 2.046 8 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 8 L C 2.471 179.575 176.870 0.390 0.000 1.077 8 L CA 1.732 56.774 54.840 0.337 0.000 0.747 8 L CB -0.925 41.385 42.059 0.418 0.000 0.896 8 L HN 0.284 nan 8.230 nan 0.000 0.432 9 Y N 0.349 120.833 120.300 0.306 0.000 2.145 9 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 9 Y C 2.435 178.384 175.900 0.082 0.000 1.145 9 Y CA 2.071 60.245 58.100 0.124 0.000 1.148 9 Y CB -0.141 38.208 38.460 -0.184 0.000 0.981 9 Y HN 0.167 nan 8.280 nan 0.000 0.507 10 K N -0.772 119.705 120.400 0.128 0.000 2.063 10 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 10 K C 1.954 178.547 176.600 -0.012 0.000 1.048 10 K CA 2.070 58.376 56.287 0.032 0.000 0.928 10 K CB -0.436 32.121 32.500 0.096 0.000 0.713 10 K HN 0.290 nan 8.250 nan 0.000 0.442 11 T N 1.671 116.257 114.554 0.053 0.000 2.746 11 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 11 T C 1.904 176.638 174.700 0.057 0.000 1.039 11 T CA 1.122 63.261 62.100 0.065 0.000 1.142 11 T CB -0.180 68.751 68.868 0.105 0.000 0.866 11 T HN 0.146 nan 8.240 nan 0.000 0.444 12 I N 0.707 121.302 120.570 0.041 0.000 2.315 12 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 12 I C 2.797 178.929 176.117 0.025 0.000 1.117 12 I CA 1.051 62.382 61.300 0.052 0.000 1.404 12 I CB -0.263 37.738 38.000 0.003 0.000 1.071 12 I HN 0.168 nan 8.210 nan 0.000 0.419 13 E N 0.868 120.963 120.200 -0.175 0.000 2.106 13 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 13 E C 2.008 178.548 176.600 -0.100 0.000 0.984 13 E CA 1.158 57.432 56.400 -0.211 0.000 0.806 13 E CB -0.073 29.439 29.700 -0.315 0.000 0.750 13 E HN 0.563 nan 8.360 nan 0.000 0.458 14 E N 0.142 120.314 120.200 -0.046 0.000 2.153 14 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 14 E C 2.069 178.675 176.600 0.010 0.000 0.988 14 E CA 0.477 56.868 56.400 -0.015 0.000 0.811 14 E CB 0.097 29.802 29.700 0.008 0.000 0.746 14 E HN -0.017 nan 8.360 nan 0.000 0.466 15 R N 0.822 121.358 120.500 0.060 0.000 2.148 15 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 15 R C 1.994 178.353 176.300 0.097 0.000 1.088 15 R CA 0.692 56.862 56.100 0.117 0.000 0.985 15 R CB -0.183 30.235 30.300 0.198 0.000 0.880 15 R HN 0.102 nan 8.270 nan 0.000 0.451 16 K N -0.141 120.243 120.400 -0.027 0.000 2.217 16 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 16 K C 1.779 178.245 176.600 -0.224 0.000 1.051 16 K CA 1.362 57.429 56.287 -0.367 0.000 0.952 16 K CB -0.031 32.039 32.500 -0.716 0.000 0.736 16 K HN 0.209 nan 8.250 nan 0.000 0.453 17 G N -0.777 107.947 108.800 -0.126 0.000 2.545 17 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 17 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 17 G C 0.216 175.089 174.900 -0.044 0.000 1.144 17 G CA -0.079 44.969 45.100 -0.087 0.000 0.813 17 G HN 0.156 nan 8.290 nan 0.000 0.531 18 S N 2.699 118.388 115.700 -0.019 0.000 2.328 18 S HA 0.397 4.867 4.470 -0.000 0.000 0.204 18 S C -2.683 171.933 174.600 0.026 0.000 1.475 18 S CA -0.842 57.359 58.200 0.003 0.000 1.148 18 S CB 1.816 65.021 63.200 0.009 0.000 1.077 18 S HN 0.201 nan 8.310 nan 0.000 0.479 19 P HA 0.221 nan 4.420 nan 0.000 0.271 19 P C -1.039 176.295 177.300 0.057 0.000 1.220 19 P CA -0.257 62.876 63.100 0.055 0.000 0.768 19 P CB 0.727 32.453 31.700 0.044 0.000 0.848 20 L N 5.935 127.203 121.223 0.075 0.000 2.401 20 L HA 0.271 4.611 4.340 -0.000 0.000 0.263 20 L C -1.653 175.267 176.870 0.083 0.000 1.004 20 L CA -2.087 52.793 54.840 0.068 0.000 0.881 20 L CB 2.065 44.163 42.059 0.065 0.000 1.219 20 L HN 0.104 nan 8.230 nan 0.000 0.441 21 P HA -0.213 nan 4.420 nan 0.000 0.218 21 P C 0.773 178.131 177.300 0.097 0.000 1.146 21 P CA 1.258 64.415 63.100 0.094 0.000 0.820 21 P CB 0.363 32.108 31.700 0.074 0.000 0.778 22 E N -0.565 119.679 120.200 0.074 0.000 2.208 22 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 22 E C 0.924 177.572 176.600 0.079 0.000 0.988 22 E CA 0.519 56.956 56.400 0.061 0.000 0.828 22 E CB -0.681 29.045 29.700 0.043 0.000 0.763 22 E HN 0.304 nan 8.360 nan 0.000 0.478 23 S N -0.376 115.386 115.700 0.103 0.000 2.584 23 S HA 0.072 4.542 4.470 -0.000 0.000 0.273 23 S C 0.740 175.458 174.600 0.197 0.000 1.311 23 S CA -0.796 57.483 58.200 0.132 0.000 1.034 23 S CB 0.744 64.016 63.200 0.121 0.000 0.939 23 S HN 0.214 nan 8.310 nan 0.000 0.513 24 Y N 3.370 123.713 120.300 0.071 0.000 2.242 24 Y HA -0.049 4.501 4.550 -0.000 0.000 0.291 24 Y C 2.383 178.375 175.900 0.153 0.000 1.137 24 Y CA 2.266 60.435 58.100 0.115 0.000 1.181 24 Y CB -1.117 37.375 38.460 0.053 0.000 0.989 24 Y HN 0.817 nan 8.280 nan 0.000 0.527 25 T N 0.728 115.302 114.554 0.033 0.000 2.746 25 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 25 T C 1.703 176.262 174.700 -0.235 0.000 1.039 25 T CA 1.596 63.587 62.100 -0.181 0.000 1.142 25 T CB -0.284 68.579 68.868 -0.008 0.000 0.866 25 T HN 0.413 nan 8.240 nan 0.000 0.444 26 N N 0.372 119.100 118.700 0.048 0.000 2.244 26 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 26 N C 1.653 177.222 175.510 0.097 0.000 1.016 26 N CA 0.826 53.973 53.050 0.161 0.000 0.866 26 N CB -0.346 38.243 38.487 0.171 0.000 0.980 26 N HN 0.473 nan 8.380 nan 0.000 0.430 27 Y N 2.024 122.296 120.300 -0.048 0.000 2.181 27 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 27 Y C 2.205 178.033 175.900 -0.121 0.000 1.146 27 Y CA 1.263 59.334 58.100 -0.048 0.000 1.164 27 Y CB -0.497 37.958 38.460 -0.009 0.000 0.982 27 Y HN -0.052 nan 8.280 nan 0.000 0.515 28 L N -1.398 119.591 121.223 -0.389 0.000 2.017 28 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 28 L C 2.268 178.937 176.870 -0.334 0.000 1.073 28 L CA 1.263 55.807 54.840 -0.494 0.000 0.745 28 L CB -0.733 40.959 42.059 -0.612 0.000 0.894 28 L HN 0.171 nan 8.230 nan 0.000 0.432 29 F N 0.370 120.218 119.950 -0.170 0.000 2.171 29 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 29 F C 3.007 178.733 175.800 -0.123 0.000 1.090 29 F CA 1.382 59.309 58.000 -0.122 0.000 1.293 29 F CB -1.117 37.832 39.000 -0.085 0.000 1.013 29 F HN 0.186 nan 8.300 nan 0.000 0.486 30 S N -0.350 115.372 115.700 0.037 0.000 2.368 30 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 30 S C 1.991 176.533 174.600 -0.097 0.000 1.029 30 S CA 0.774 58.961 58.200 -0.022 0.000 0.988 30 S CB -0.298 62.892 63.200 -0.017 0.000 0.838 30 S HN 0.170 nan 8.310 nan 0.000 0.462 31 K N 1.663 121.922 120.400 -0.235 0.000 2.217 31 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 31 K C 1.516 178.043 176.600 -0.122 0.000 1.051 31 K CA 0.798 56.947 56.287 -0.229 0.000 0.952 31 K CB -1.129 31.123 32.500 -0.414 0.000 0.736 31 K HN 0.655 nan 8.250 nan 0.000 0.453 32 G N 1.245 109.993 108.800 -0.087 0.000 2.698 32 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.225 32 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.225 32 G C 0.637 175.525 174.900 -0.021 0.000 1.345 32 G CA 0.177 45.264 45.100 -0.022 0.000 0.871 32 G HN 0.182 nan 8.290 nan 0.000 0.540 33 E N -0.711 119.494 120.200 0.009 0.000 2.086 33 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 33 E C 1.908 178.511 176.600 0.005 0.000 1.027 33 E CA 2.345 58.754 56.400 0.015 0.000 0.830 33 E CB -0.193 29.518 29.700 0.019 0.000 0.751 33 E HN 0.501 nan 8.360 nan 0.000 0.456 34 D N -0.188 120.210 120.400 -0.002 0.000 2.182 34 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 34 D C 1.850 178.148 176.300 -0.003 0.000 0.986 34 D CA 1.148 55.147 54.000 -0.001 0.000 0.847 34 D CB -0.191 40.608 40.800 -0.002 0.000 0.942 34 D HN 0.072 nan 8.370 nan 0.000 0.467 35 K N 0.627 121.014 120.400 -0.021 0.000 2.062 35 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 35 K C 1.988 178.592 176.600 0.006 0.000 1.051 35 K CA 0.652 56.927 56.287 -0.020 0.000 0.941 35 K CB -0.317 32.129 32.500 -0.090 0.000 0.719 35 K HN 0.107 nan 8.250 nan 0.000 0.440 36 I N 0.526 121.096 120.570 -0.000 0.000 2.226 36 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 36 I C 2.028 178.173 176.117 0.046 0.000 1.100 36 I CA 1.053 62.381 61.300 0.046 0.000 1.374 36 I CB -0.284 37.726 38.000 0.016 0.000 1.057 36 I HN 0.087 nan 8.210 nan 0.000 0.413 37 L N 0.505 121.745 121.223 0.028 0.000 2.083 37 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 37 L C 2.544 179.420 176.870 0.010 0.000 1.083 37 L CA 1.510 56.364 54.840 0.025 0.000 0.752 37 L CB -0.552 41.520 42.059 0.022 0.000 0.899 37 L HN 0.181 nan 8.230 nan 0.000 0.433 38 K N -0.294 120.110 120.400 0.007 0.000 2.097 38 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 38 K C 2.202 178.789 176.600 -0.022 0.000 1.049 38 K CA 0.928 57.216 56.287 0.002 0.000 0.933 38 K CB 0.019 32.528 32.500 0.014 0.000 0.717 38 K HN 0.084 nan 8.250 nan 0.000 0.442 39 K N 0.918 121.291 120.400 -0.044 0.000 2.057 39 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 39 K C 2.069 178.542 176.600 -0.211 0.000 1.049 39 K CA 1.207 57.394 56.287 -0.167 0.000 0.931 39 K CB -0.272 32.050 32.500 -0.297 0.000 0.714 39 K HN 0.203 nan 8.250 nan 0.000 0.440 40 I N 0.407 120.912 120.570 -0.109 0.000 2.226 40 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 40 I C 2.423 178.527 176.117 -0.022 0.000 1.100 40 I CA 1.456 62.734 61.300 -0.035 0.000 1.374 40 I CB -0.638 37.386 38.000 0.040 0.000 1.057 40 I HN 0.218 nan 8.210 nan 0.000 0.413 41 G N 0.139 108.929 108.800 -0.017 0.000 2.418 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 41 G C 1.539 176.428 174.900 -0.018 0.000 1.158 41 G CA 0.804 45.900 45.100 -0.008 0.000 0.771 41 G HN 0.461 nan 8.290 nan 0.000 0.545 42 E N 0.134 120.315 120.200 -0.031 0.000 2.051 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 42 E C 2.331 178.907 176.600 -0.039 0.000 0.991 42 E CA 1.307 57.688 56.400 -0.033 0.000 0.799 42 E CB -0.097 29.581 29.700 -0.037 0.000 0.748 42 E HN 0.345 nan 8.360 nan 0.000 0.449 43 E N 0.136 120.300 120.200 -0.060 0.000 2.110 43 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 43 E C 2.037 178.618 176.600 -0.032 0.000 0.988 43 E CA 1.088 57.457 56.400 -0.052 0.000 0.804 43 E CB -0.515 29.146 29.700 -0.065 0.000 0.745 43 E HN 0.406 nan 8.360 nan 0.000 0.458 44 C N -0.009 119.280 119.300 -0.018 0.000 2.429 44 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 44 C C 2.703 177.687 174.990 -0.010 0.000 1.262 44 C CA 1.233 60.247 59.018 -0.006 0.000 1.733 44 C CB -1.096 26.649 27.740 0.010 0.000 2.010 44 C HN 0.461 nan 8.230 nan 0.000 0.483 45 A N 0.356 123.168 122.820 -0.012 0.000 1.933 45 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 45 A C 2.122 179.696 177.584 -0.016 0.000 1.175 45 A CA 1.808 53.838 52.037 -0.011 0.000 0.628 45 A CB -0.729 18.265 19.000 -0.010 0.000 0.814 45 A HN 0.795 nan 8.150 nan 0.000 0.444 46 E N -0.331 119.856 120.200 -0.022 0.000 2.153 46 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 46 E C 1.951 178.533 176.600 -0.029 0.000 0.988 46 E CA 1.204 57.588 56.400 -0.026 0.000 0.811 46 E CB -0.233 29.448 29.700 -0.032 0.000 0.746 46 E HN 0.437 nan 8.360 nan 0.000 0.466 47 V N 1.462 121.357 119.914 -0.031 0.000 2.358 47 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 47 V C 2.221 178.302 176.094 -0.022 0.000 1.047 47 V CA 1.304 63.583 62.300 -0.035 0.000 1.035 47 V CB -0.303 31.495 31.823 -0.042 0.000 0.658 47 V HN 0.234 nan 8.190 nan 0.000 0.452 48 I N -0.332 120.229 120.570 -0.015 0.000 2.179 48 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 48 I C 2.284 178.395 176.117 -0.010 0.000 1.088 48 I CA 1.832 63.126 61.300 -0.009 0.000 1.357 48 I CB -0.314 37.684 38.000 -0.004 0.000 1.051 48 I HN 0.223 nan 8.210 nan 0.000 0.409 49 I N 0.805 121.367 120.570 -0.012 0.000 2.163 49 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 49 I C 2.792 178.900 176.117 -0.014 0.000 1.085 49 I CA 1.455 62.748 61.300 -0.013 0.000 1.347 49 I CB -0.503 37.489 38.000 -0.014 0.000 1.044 49 I HN 0.194 nan 8.210 nan 0.000 0.408 50 A N -0.436 122.372 122.820 -0.019 0.000 1.933 50 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 50 A C 2.513 180.087 177.584 -0.017 0.000 1.175 50 A CA 1.833 53.858 52.037 -0.021 0.000 0.628 50 A CB -1.289 17.694 19.000 -0.028 0.000 0.814 50 A HN 0.617 nan 8.150 nan 0.000 0.444 51 C N -0.394 118.897 119.300 -0.015 0.000 2.440 51 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 51 C C 2.545 177.530 174.990 -0.007 0.000 1.295 51 C CA 1.395 60.407 59.018 -0.011 0.000 1.738 51 C CB -0.892 26.843 27.740 -0.008 0.000 1.987 51 C HN 0.481 nan 8.230 nan 0.000 0.492 52 K N 0.959 121.355 120.400 -0.007 0.000 2.288 52 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 52 K C 1.347 177.943 176.600 -0.006 0.000 1.048 52 K CA 0.833 57.117 56.287 -0.006 0.000 0.956 52 K CB -0.625 31.872 32.500 -0.005 0.000 0.746 52 K HN 0.543 nan 8.250 nan 0.000 0.461 53 N N 1.291 119.986 118.700 -0.009 0.000 2.412 53 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 53 N C -0.260 175.245 175.510 -0.009 0.000 1.101 53 N CA 0.115 53.160 53.050 -0.009 0.000 0.881 53 N CB -0.006 38.474 38.487 -0.012 0.000 0.969 53 N HN 0.135 nan 8.380 nan 0.000 0.459 54 N N 0.994 119.689 118.700 -0.008 0.000 2.741 54 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 54 N C -0.886 174.618 175.510 -0.009 0.000 1.115 54 N CA 0.690 53.736 53.050 -0.007 0.000 0.724 54 N CB -1.168 37.315 38.487 -0.006 0.000 1.090 54 N HN 0.328 nan 8.380 nan 0.000 0.558 55 D N 1.006 121.399 120.400 -0.012 0.000 2.468 55 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 55 D C 1.146 177.435 176.300 -0.017 0.000 1.155 55 D CA -0.168 53.822 54.000 -0.015 0.000 0.924 55 D CB 0.488 41.277 40.800 -0.018 0.000 1.029 55 D HN 0.180 nan 8.370 nan 0.000 0.515 56 K N 1.905 122.297 120.400 -0.014 0.000 2.057 56 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 56 K C 1.546 178.134 176.600 -0.021 0.000 1.049 56 K CA 0.973 57.251 56.287 -0.015 0.000 0.931 56 K CB 0.349 32.843 32.500 -0.010 0.000 0.714 56 K HN 0.474 nan 8.250 nan 0.000 0.440 57 E N 0.651 120.838 120.200 -0.021 0.000 2.085 57 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 57 E C 1.999 178.578 176.600 -0.034 0.000 0.994 57 E CA 1.129 57.513 56.400 -0.026 0.000 0.801 57 E CB 0.052 29.737 29.700 -0.025 0.000 0.743 57 E HN 0.191 nan 8.360 nan 0.000 0.453 58 E N 0.403 120.583 120.200 -0.033 0.000 2.106 58 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 58 E C 1.958 178.531 176.600 -0.046 0.000 0.984 58 E CA 0.502 56.879 56.400 -0.038 0.000 0.806 58 E CB 0.019 29.699 29.700 -0.033 0.000 0.750 58 E HN 0.011 nan 8.360 nan 0.000 0.458 59 V N -0.383 119.506 119.914 -0.041 0.000 2.343 59 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 59 V C 2.298 178.350 176.094 -0.071 0.000 1.051 59 V CA 1.526 63.797 62.300 -0.049 0.000 1.036 59 V CB -0.395 31.407 31.823 -0.034 0.000 0.654 59 V HN 0.162 nan 8.190 nan 0.000 0.451 60 V N -0.345 119.533 119.914 -0.060 0.000 2.295 60 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 60 V C 2.441 178.479 176.094 -0.093 0.000 1.049 60 V CA 1.998 64.256 62.300 -0.071 0.000 1.024 60 V CB -0.677 31.119 31.823 -0.044 0.000 0.648 60 V HN 0.525 nan 8.190 nan 0.000 0.447 61 K N -0.353 120.002 120.400 -0.075 0.000 2.026 61 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 61 K C 1.147 177.695 176.600 -0.087 0.000 1.048 61 K CA 0.798 57.040 56.287 -0.076 0.000 0.929 61 K CB -0.131 32.332 32.500 -0.063 0.000 0.713 61 K HN 0.439 nan 8.250 nan 0.000 0.439 65 D N 0.950 121.338 120.400 -0.021 0.000 2.117 65 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 65 D C 1.975 178.460 176.300 0.309 0.000 0.987 65 D CA 1.937 56.035 54.000 0.165 0.000 0.829 65 D CB 0.335 41.193 40.800 0.097 0.000 0.961 65 D HN 0.316 nan 8.370 nan 0.000 0.460 66 V N 1.080 121.048 119.914 0.091 0.000 2.295 66 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 66 V C 2.347 178.619 176.094 0.298 0.000 1.049 66 V CA 1.158 63.544 62.300 0.144 0.000 1.024 66 V CB -0.560 31.281 31.823 0.031 0.000 0.648 66 V HN 0.105 nan 8.190 nan 0.000 0.447 67 F N -0.318 119.654 119.950 0.036 0.000 2.134 67 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 67 F C 2.397 178.023 175.800 -0.291 0.000 1.097 67 F CA 1.224 59.126 58.000 -0.163 0.000 1.264 67 F CB -1.511 37.405 39.000 -0.140 0.000 1.001 67 F HN 0.287 nan 8.300 nan 0.000 0.479 68 Y N 0.529 120.843 120.300 0.023 0.000 2.145 68 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 68 Y C 2.805 178.705 175.900 0.001 0.000 1.145 68 Y CA 2.097 60.177 58.100 -0.033 0.000 1.148 68 Y CB -0.865 37.572 38.460 -0.038 0.000 0.981 68 Y HN 0.094 nan 8.280 nan 0.000 0.507 69 H N -1.583 117.490 119.070 0.006 0.000 2.423 69 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 69 H C 2.393 177.708 175.328 -0.020 0.000 1.075 69 H CA 1.470 57.472 56.048 -0.077 0.000 1.342 69 H CB -0.500 29.321 29.762 0.099 0.000 1.395 69 H HN 0.445 nan 8.280 nan 0.000 0.530 70 C N 0.287 119.699 119.300 0.185 0.000 2.440 70 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 70 C C 2.773 177.972 174.990 0.348 0.000 1.295 70 C CA 0.492 59.647 59.018 0.227 0.000 1.738 70 C CB -1.413 26.469 27.740 0.237 0.000 1.987 70 C HN 0.476 nan 8.230 nan 0.000 0.492 71 F N 0.161 120.141 119.950 0.051 0.000 2.186 71 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 71 F C 2.403 178.214 175.800 0.019 0.000 1.090 71 F CA 0.762 58.829 58.000 0.111 0.000 1.307 71 F CB -0.356 38.746 39.000 0.171 0.000 1.019 71 F HN 0.011 nan 8.300 nan 0.000 0.489 72 V N 0.279 120.181 119.914 -0.021 0.000 2.343 72 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 72 V C 2.196 178.303 176.094 0.022 0.000 1.051 72 V CA 1.496 63.681 62.300 -0.192 0.000 1.036 72 V CB -0.577 30.889 31.823 -0.594 0.000 0.654 72 V HN 0.266 nan 8.190 nan 0.000 0.451 73 L N -0.545 120.711 121.223 0.054 0.000 2.046 73 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 73 L C 2.186 179.137 176.870 0.136 0.000 1.077 73 L CA 1.801 56.700 54.840 0.098 0.000 0.747 73 L CB -0.417 41.700 42.059 0.096 0.000 0.896 73 L HN 0.198 nan 8.230 nan 0.000 0.432 74 L N -0.792 120.534 121.223 0.171 0.000 1.989 74 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 74 L C 2.715 179.695 176.870 0.183 0.000 1.071 74 L CA 1.400 56.341 54.840 0.169 0.000 0.749 74 L CB -1.050 41.126 42.059 0.194 0.000 0.890 74 L HN 0.378 nan 8.230 nan 0.000 0.431 75 A N 0.007 122.957 122.820 0.216 0.000 1.908 75 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 75 A C 2.173 179.813 177.584 0.094 0.000 1.181 75 A CA 2.106 54.215 52.037 0.120 0.000 0.627 75 A CB -0.564 18.497 19.000 0.102 0.000 0.818 75 A HN 0.455 nan 8.150 nan 0.000 0.445 76 E N 0.171 120.518 120.200 0.244 0.000 2.110 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 76 E C 1.464 178.105 176.600 0.069 0.000 0.988 76 E CA 1.454 57.965 56.400 0.185 0.000 0.804 76 E CB -0.052 29.817 29.700 0.282 0.000 0.745 76 E HN 0.378 nan 8.360 nan 0.000 0.458 77 K N 0.515 120.958 120.400 0.072 0.000 2.404 77 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 77 K C -0.299 176.317 176.600 0.026 0.000 1.023 77 K CA 0.423 56.734 56.287 0.041 0.000 1.094 77 K CB -0.364 32.163 32.500 0.044 0.000 0.841 77 K HN 0.243 nan 8.250 nan 0.000 0.523 78 N N 0.941 119.657 118.700 0.026 0.000 2.738 78 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 78 N C -1.079 174.447 175.510 0.027 0.000 1.047 78 N CA 0.283 53.342 53.050 0.016 0.000 0.707 78 N CB -1.286 37.196 38.487 -0.009 0.000 0.937 78 N HN 0.242 nan 8.380 nan 0.000 0.545 79 I N 0.415 121.014 120.570 0.049 0.000 2.339 79 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 79 I C 0.819 176.945 176.117 0.014 0.000 0.994 79 I CA -0.876 60.435 61.300 0.018 0.000 1.191 79 I CB 1.376 39.381 38.000 0.007 0.000 1.343 79 I HN 0.208 nan 8.210 nan 0.000 0.458 80 A N 5.386 128.188 122.820 -0.030 0.000 2.462 80 A HA 0.113 4.433 4.320 -0.000 0.000 0.243 80 A C 0.925 178.339 177.584 -0.284 0.000 1.076 80 A CA -0.271 51.715 52.037 -0.085 0.000 0.773 80 A CB 0.400 19.359 19.000 -0.067 0.000 1.010 80 A HN 0.830 nan 8.150 nan 0.000 0.493 81 L N 2.022 122.878 121.223 -0.612 0.000 2.083 81 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 81 L C 2.418 179.020 176.870 -0.446 0.000 1.083 81 L CA 2.754 57.081 54.840 -0.855 0.000 0.752 81 L CB -0.671 40.541 42.059 -1.412 0.000 0.899 81 L HN 0.924 nan 8.230 nan 0.000 0.433 82 E N -1.814 118.209 120.200 -0.295 0.000 2.204 82 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 82 E C 1.399 177.907 176.600 -0.152 0.000 0.990 82 E CA 1.359 57.649 56.400 -0.184 0.000 0.821 82 E CB -0.525 29.103 29.700 -0.120 0.000 0.750 82 E HN 0.474 nan 8.360 nan 0.000 0.477 83 D N 1.210 121.519 120.400 -0.152 0.000 2.144 83 D HA -0.048 4.592 4.640 -0.000 0.000 0.199 83 D C 1.078 177.304 176.300 -0.123 0.000 0.984 83 D CA 0.661 54.593 54.000 -0.114 0.000 0.834 83 D CB -0.151 40.591 40.800 -0.097 0.000 0.955 83 D HN 0.042 nan 8.370 nan 0.000 0.465 87 E N 1.676 121.835 120.200 -0.069 0.000 2.077 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 87 E C 1.579 178.142 176.600 -0.061 0.000 0.989 87 E CA 1.804 58.168 56.400 -0.060 0.000 0.800 87 E CB 0.058 29.721 29.700 -0.063 0.000 0.746 87 E HN 0.157 nan 8.360 nan 0.000 0.452 88 V N 0.998 120.866 119.914 -0.077 0.000 2.343 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 88 V C 2.214 178.275 176.094 -0.055 0.000 1.051 88 V CA 2.179 64.433 62.300 -0.077 0.000 1.036 88 V CB -0.466 31.294 31.823 -0.105 0.000 0.654 88 V HN 0.254 nan 8.190 nan 0.000 0.451 89 K N -0.085 120.284 120.400 -0.051 0.000 2.057 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 89 K C 2.246 178.828 176.600 -0.030 0.000 1.050 89 K CA 1.619 57.884 56.287 -0.036 0.000 0.935 89 K CB -0.185 32.295 32.500 -0.034 0.000 0.715 89 K HN 0.559 nan 8.250 nan 0.000 0.439 90 E N 1.141 121.321 120.200 -0.033 0.000 2.077 90 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 90 E C 2.164 178.750 176.600 -0.023 0.000 0.989 90 E CA 1.144 57.528 56.400 -0.026 0.000 0.800 90 E CB 0.098 29.781 29.700 -0.028 0.000 0.746 90 E HN 0.008 nan 8.360 nan 0.000 0.452 91 R N 0.994 121.477 120.500 -0.028 0.000 2.096 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 91 R C 2.114 178.403 176.300 -0.019 0.000 1.127 91 R CA 1.549 57.635 56.100 -0.024 0.000 0.968 91 R CB -0.433 29.849 30.300 -0.030 0.000 0.861 91 R HN 0.205 nan 8.270 nan 0.000 0.440 92 N N -0.430 118.258 118.700 -0.021 0.000 2.120 92 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 92 N C 1.612 177.115 175.510 -0.010 0.000 1.024 92 N CA 1.609 54.651 53.050 -0.015 0.000 0.852 92 N CB -0.450 38.028 38.487 -0.016 0.000 1.003 92 N HN 0.408 nan 8.380 nan 0.000 0.424 93 G N 1.303 110.096 108.800 -0.012 0.000 2.418 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G C 1.679 176.574 174.900 -0.008 0.000 1.158 93 G CA 0.671 45.765 45.100 -0.009 0.000 0.771 93 G HN 0.353 nan 8.290 nan 0.000 0.545 94 K N -0.671 119.724 120.400 -0.009 0.000 2.063 94 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 94 K C 0.918 177.515 176.600 -0.005 0.000 1.048 94 K CA 0.226 56.508 56.287 -0.007 0.000 0.928 94 K CB -0.267 32.228 32.500 -0.009 0.000 0.713 94 K HN 0.153 nan 8.250 nan 0.000 0.442 95 L N 0.000 121.220 121.223 -0.005 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 95 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502