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_A 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 0.000 177.620 177.584 0.061 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 5 F N 1.956 122.020 119.950 0.190 0.000 2.186 5 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 5 F C 2.166 178.175 175.800 0.348 0.000 1.090 5 F CA 2.013 60.212 58.000 0.331 0.000 1.307 5 F CB -0.036 39.149 39.000 0.309 0.000 1.019 5 F HN 0.193 nan 8.300 nan 0.000 0.489 6 K N -0.432 120.186 120.400 0.365 0.000 2.097 6 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 6 K C 2.044 178.792 176.600 0.248 0.000 1.050 6 K CA 0.648 57.074 56.287 0.232 0.000 0.938 6 K CB -0.329 32.252 32.500 0.135 0.000 0.718 6 K HN 0.156 nan 8.250 nan 0.000 0.442 7 L N 1.121 122.469 121.223 0.209 0.000 2.046 7 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 7 L C 2.259 179.252 176.870 0.205 0.000 1.077 7 L CA 1.314 56.253 54.840 0.165 0.000 0.747 7 L CB -0.747 41.379 42.059 0.110 0.000 0.896 7 L HN 0.186 nan 8.230 nan 0.000 0.432 8 L N -1.038 120.352 121.223 0.279 0.000 2.017 8 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 8 L C 2.479 179.586 176.870 0.396 0.000 1.073 8 L CA 1.756 56.797 54.840 0.335 0.000 0.745 8 L CB -0.959 41.343 42.059 0.404 0.000 0.894 8 L HN 0.286 nan 8.230 nan 0.000 0.432 9 Y N 0.370 120.871 120.300 0.334 0.000 2.145 9 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 9 Y C 2.441 178.402 175.900 0.103 0.000 1.145 9 Y CA 2.123 60.323 58.100 0.167 0.000 1.148 9 Y CB -0.138 38.251 38.460 -0.118 0.000 0.981 9 Y HN 0.174 nan 8.280 nan 0.000 0.507 10 K N -0.792 119.707 120.400 0.165 0.000 2.063 10 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 10 K C 1.956 178.561 176.600 0.008 0.000 1.048 10 K CA 2.037 58.360 56.287 0.060 0.000 0.928 10 K CB -0.420 32.147 32.500 0.112 0.000 0.713 10 K HN 0.291 nan 8.250 nan 0.000 0.442 11 T N 1.676 116.270 114.554 0.067 0.000 2.746 11 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 11 T C 1.905 176.644 174.700 0.066 0.000 1.039 11 T CA 1.117 63.261 62.100 0.073 0.000 1.142 11 T CB -0.181 68.753 68.868 0.110 0.000 0.866 11 T HN 0.143 nan 8.240 nan 0.000 0.444 12 I N 0.737 121.340 120.570 0.055 0.000 2.315 12 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 12 I C 2.801 178.936 176.117 0.031 0.000 1.117 12 I CA 1.077 62.418 61.300 0.068 0.000 1.404 12 I CB -0.266 37.748 38.000 0.022 0.000 1.071 12 I HN 0.173 nan 8.210 nan 0.000 0.419 13 E N 0.832 120.933 120.200 -0.164 0.000 2.106 13 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 13 E C 2.006 178.545 176.600 -0.102 0.000 0.984 13 E CA 1.153 57.429 56.400 -0.206 0.000 0.806 13 E CB -0.076 29.447 29.700 -0.295 0.000 0.750 13 E HN 0.565 nan 8.360 nan 0.000 0.458 14 E N 0.130 120.304 120.200 -0.044 0.000 2.150 14 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 14 E C 2.070 178.674 176.600 0.007 0.000 0.985 14 E CA 0.456 56.848 56.400 -0.014 0.000 0.814 14 E CB 0.111 29.817 29.700 0.010 0.000 0.752 14 E HN -0.016 nan 8.360 nan 0.000 0.466 15 R N 0.804 121.336 120.500 0.055 0.000 2.153 15 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 15 R C 1.998 178.344 176.300 0.077 0.000 1.072 15 R CA 0.688 56.854 56.100 0.109 0.000 0.990 15 R CB -0.183 30.236 30.300 0.199 0.000 0.889 15 R HN 0.095 nan 8.270 nan 0.000 0.452 16 K N -0.116 120.248 120.400 -0.061 0.000 2.217 16 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 16 K C 1.758 178.215 176.600 -0.238 0.000 1.051 16 K CA 1.350 57.393 56.287 -0.406 0.000 0.952 16 K CB -0.018 32.013 32.500 -0.781 0.000 0.736 16 K HN 0.211 nan 8.250 nan 0.000 0.453 17 G N -0.804 107.916 108.800 -0.135 0.000 2.545 17 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 17 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 17 G C 0.198 175.069 174.900 -0.048 0.000 1.144 17 G CA -0.099 44.946 45.100 -0.092 0.000 0.813 17 G HN 0.150 nan 8.290 nan 0.000 0.531 18 S N 2.665 118.352 115.700 -0.023 0.000 2.328 18 S HA 0.401 4.871 4.470 -0.000 0.000 0.204 18 S C -2.696 171.918 174.600 0.023 0.000 1.475 18 S CA -0.836 57.364 58.200 0.001 0.000 1.148 18 S CB 1.878 65.082 63.200 0.007 0.000 1.077 18 S HN 0.206 nan 8.310 nan 0.000 0.479 19 P HA 0.241 nan 4.420 nan 0.000 0.271 19 P C -1.066 176.267 177.300 0.056 0.000 1.220 19 P CA -0.292 62.840 63.100 0.054 0.000 0.768 19 P CB 0.730 32.456 31.700 0.043 0.000 0.848 20 L N 6.019 127.286 121.223 0.075 0.000 2.401 20 L HA 0.280 4.620 4.340 -0.000 0.000 0.263 20 L C -1.656 175.264 176.870 0.084 0.000 1.004 20 L CA -2.101 52.780 54.840 0.068 0.000 0.881 20 L CB 2.054 44.152 42.059 0.065 0.000 1.219 20 L HN 0.106 nan 8.230 nan 0.000 0.441 21 P HA -0.210 nan 4.420 nan 0.000 0.219 21 P C 0.768 178.127 177.300 0.098 0.000 1.144 21 P CA 1.239 64.396 63.100 0.094 0.000 0.806 21 P CB 0.360 32.105 31.700 0.075 0.000 0.771 22 E N -0.602 119.643 120.200 0.076 0.000 2.208 22 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 22 E C 0.943 177.592 176.600 0.082 0.000 0.988 22 E CA 0.500 56.938 56.400 0.063 0.000 0.828 22 E CB -0.649 29.078 29.700 0.044 0.000 0.763 22 E HN 0.288 nan 8.360 nan 0.000 0.478 23 S N -0.419 115.344 115.700 0.105 0.000 2.584 23 S HA 0.068 4.538 4.470 -0.000 0.000 0.273 23 S C 0.749 175.470 174.600 0.200 0.000 1.311 23 S CA -0.797 57.484 58.200 0.135 0.000 1.034 23 S CB 0.741 64.016 63.200 0.124 0.000 0.939 23 S HN 0.212 nan 8.310 nan 0.000 0.513 24 Y N 3.468 123.813 120.300 0.075 0.000 2.242 24 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 24 Y C 2.405 178.401 175.900 0.160 0.000 1.137 24 Y CA 2.308 60.478 58.100 0.118 0.000 1.181 24 Y CB -1.116 37.376 38.460 0.053 0.000 0.989 24 Y HN 0.822 nan 8.280 nan 0.000 0.527 25 T N 0.741 115.323 114.554 0.046 0.000 2.746 25 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 25 T C 1.706 176.283 174.700 -0.205 0.000 1.039 25 T CA 1.602 63.611 62.100 -0.151 0.000 1.142 25 T CB -0.285 68.602 68.868 0.031 0.000 0.866 25 T HN 0.418 nan 8.240 nan 0.000 0.444 26 N N 0.371 119.109 118.700 0.064 0.000 2.244 26 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 26 N C 1.664 177.231 175.510 0.094 0.000 1.016 26 N CA 0.848 53.999 53.050 0.168 0.000 0.866 26 N CB -0.354 38.236 38.487 0.173 0.000 0.980 26 N HN 0.472 nan 8.380 nan 0.000 0.430 27 Y N 2.051 122.323 120.300 -0.047 0.000 2.165 27 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 27 Y C 2.200 178.024 175.900 -0.127 0.000 1.155 27 Y CA 1.272 59.342 58.100 -0.051 0.000 1.164 27 Y CB -0.481 37.972 38.460 -0.012 0.000 0.978 27 Y HN -0.049 nan 8.280 nan 0.000 0.513 28 L N -1.436 119.555 121.223 -0.387 0.000 2.046 28 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 28 L C 2.235 178.892 176.870 -0.355 0.000 1.077 28 L CA 1.209 55.753 54.840 -0.495 0.000 0.747 28 L CB -0.711 40.990 42.059 -0.597 0.000 0.896 28 L HN 0.166 nan 8.230 nan 0.000 0.432 29 F N 0.327 120.178 119.950 -0.165 0.000 2.171 29 F HA -0.216 4.310 4.527 -0.000 0.000 0.300 29 F C 2.988 178.715 175.800 -0.122 0.000 1.090 29 F CA 1.354 59.282 58.000 -0.119 0.000 1.293 29 F CB -1.080 37.870 39.000 -0.083 0.000 1.013 29 F HN 0.174 nan 8.300 nan 0.000 0.486 30 S N -0.360 115.359 115.700 0.031 0.000 2.368 30 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 30 S C 1.988 176.527 174.600 -0.101 0.000 1.029 30 S CA 0.771 58.956 58.200 -0.025 0.000 0.988 30 S CB -0.310 62.877 63.200 -0.022 0.000 0.838 30 S HN 0.164 nan 8.310 nan 0.000 0.462 31 K N 1.694 121.951 120.400 -0.238 0.000 2.217 31 K HA 0.253 4.573 4.320 -0.000 0.000 0.202 31 K C 1.508 178.033 176.600 -0.126 0.000 1.051 31 K CA 0.800 56.947 56.287 -0.233 0.000 0.952 31 K CB -1.142 31.109 32.500 -0.415 0.000 0.736 31 K HN 0.653 nan 8.250 nan 0.000 0.453 32 G N 1.226 109.971 108.800 -0.093 0.000 2.725 32 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 32 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 32 G C 0.641 175.524 174.900 -0.029 0.000 1.357 32 G CA 0.183 45.266 45.100 -0.028 0.000 0.866 32 G HN 0.187 nan 8.290 nan 0.000 0.548 33 E N -0.722 119.479 120.200 0.003 0.000 2.068 33 E HA -0.287 4.063 4.350 -0.000 0.000 0.207 33 E C 1.894 178.494 176.600 -0.001 0.000 1.032 33 E CA 2.351 58.756 56.400 0.009 0.000 0.839 33 E CB -0.193 29.517 29.700 0.016 0.000 0.758 33 E HN 0.503 nan 8.360 nan 0.000 0.457 34 D N -0.198 120.198 120.400 -0.006 0.000 2.182 34 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 34 D C 1.846 178.141 176.300 -0.008 0.000 0.986 34 D CA 1.142 55.139 54.000 -0.005 0.000 0.847 34 D CB -0.195 40.602 40.800 -0.005 0.000 0.942 34 D HN 0.079 nan 8.370 nan 0.000 0.467 35 K N 0.670 121.054 120.400 -0.027 0.000 2.062 35 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 35 K C 1.991 178.589 176.600 -0.003 0.000 1.051 35 K CA 0.670 56.941 56.287 -0.027 0.000 0.941 35 K CB -0.330 32.113 32.500 -0.095 0.000 0.719 35 K HN 0.106 nan 8.250 nan 0.000 0.440 36 I N 0.521 121.084 120.570 -0.011 0.000 2.226 36 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 36 I C 2.059 178.195 176.117 0.032 0.000 1.100 36 I CA 1.087 62.405 61.300 0.031 0.000 1.374 36 I CB -0.297 37.705 38.000 0.004 0.000 1.057 36 I HN 0.089 nan 8.210 nan 0.000 0.413 37 L N 0.513 121.748 121.223 0.019 0.000 2.046 37 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 37 L C 2.555 179.427 176.870 0.004 0.000 1.077 37 L CA 1.541 56.392 54.840 0.018 0.000 0.747 37 L CB -0.568 41.501 42.059 0.017 0.000 0.896 37 L HN 0.182 nan 8.230 nan 0.000 0.432 38 K N -0.290 120.110 120.400 0.001 0.000 2.097 38 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 38 K C 2.196 178.779 176.600 -0.029 0.000 1.049 38 K CA 0.956 57.241 56.287 -0.004 0.000 0.933 38 K CB 0.005 32.510 32.500 0.009 0.000 0.717 38 K HN 0.093 nan 8.250 nan 0.000 0.442 39 K N 0.889 121.255 120.400 -0.057 0.000 2.057 39 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 39 K C 2.069 178.537 176.600 -0.219 0.000 1.049 39 K CA 1.203 57.379 56.287 -0.184 0.000 0.931 39 K CB -0.257 32.040 32.500 -0.340 0.000 0.714 39 K HN 0.203 nan 8.250 nan 0.000 0.440 40 I N 0.398 120.899 120.570 -0.115 0.000 2.226 40 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 40 I C 2.401 178.506 176.117 -0.020 0.000 1.100 40 I CA 1.399 62.677 61.300 -0.036 0.000 1.374 40 I CB -0.554 37.469 38.000 0.038 0.000 1.057 40 I HN 0.213 nan 8.210 nan 0.000 0.413 41 G N 0.059 108.848 108.800 -0.018 0.000 2.402 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 41 G C 1.535 176.425 174.900 -0.017 0.000 1.162 41 G CA 0.727 45.822 45.100 -0.008 0.000 0.777 41 G HN 0.447 nan 8.290 nan 0.000 0.539 42 E N 0.148 120.329 120.200 -0.031 0.000 2.051 42 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 42 E C 2.328 178.907 176.600 -0.036 0.000 0.991 42 E CA 1.295 57.676 56.400 -0.032 0.000 0.799 42 E CB -0.092 29.586 29.700 -0.037 0.000 0.748 42 E HN 0.340 nan 8.360 nan 0.000 0.449 43 E N 0.148 120.315 120.200 -0.055 0.000 2.110 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 43 E C 2.052 178.637 176.600 -0.024 0.000 0.988 43 E CA 1.101 57.475 56.400 -0.044 0.000 0.804 43 E CB -0.518 29.151 29.700 -0.051 0.000 0.745 43 E HN 0.416 nan 8.360 nan 0.000 0.458 44 C N 0.027 119.320 119.300 -0.013 0.000 2.429 44 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 44 C C 2.705 177.692 174.990 -0.006 0.000 1.262 44 C CA 1.267 60.285 59.018 -0.000 0.000 1.733 44 C CB -1.101 26.647 27.740 0.014 0.000 2.010 44 C HN 0.458 nan 8.230 nan 0.000 0.483 45 A N 0.366 123.181 122.820 -0.009 0.000 1.933 45 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 45 A C 2.133 179.709 177.584 -0.013 0.000 1.175 45 A CA 1.793 53.825 52.037 -0.008 0.000 0.628 45 A CB -0.735 18.260 19.000 -0.008 0.000 0.814 45 A HN 0.795 nan 8.150 nan 0.000 0.444 46 E N -0.332 119.857 120.200 -0.019 0.000 2.153 46 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 46 E C 1.958 178.543 176.600 -0.025 0.000 0.988 46 E CA 1.199 57.585 56.400 -0.023 0.000 0.811 46 E CB -0.234 29.450 29.700 -0.027 0.000 0.746 46 E HN 0.434 nan 8.360 nan 0.000 0.466 47 V N 1.462 121.359 119.914 -0.027 0.000 2.358 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 47 V C 2.227 178.309 176.094 -0.019 0.000 1.047 47 V CA 1.312 63.593 62.300 -0.031 0.000 1.035 47 V CB -0.299 31.502 31.823 -0.036 0.000 0.658 47 V HN 0.229 nan 8.190 nan 0.000 0.452 48 I N -0.335 120.228 120.570 -0.012 0.000 2.179 48 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 48 I C 2.277 178.389 176.117 -0.008 0.000 1.088 48 I CA 1.856 63.152 61.300 -0.007 0.000 1.357 48 I CB -0.331 37.668 38.000 -0.003 0.000 1.051 48 I HN 0.223 nan 8.210 nan 0.000 0.409 49 I N 0.785 121.349 120.570 -0.011 0.000 2.163 49 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 49 I C 2.804 178.913 176.117 -0.013 0.000 1.085 49 I CA 1.483 62.777 61.300 -0.011 0.000 1.347 49 I CB -0.520 37.472 38.000 -0.012 0.000 1.044 49 I HN 0.194 nan 8.210 nan 0.000 0.408 50 A N -0.377 122.432 122.820 -0.017 0.000 1.902 50 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 50 A C 2.527 180.101 177.584 -0.016 0.000 1.181 50 A CA 1.945 53.971 52.037 -0.019 0.000 0.623 50 A CB -1.363 17.621 19.000 -0.027 0.000 0.818 50 A HN 0.629 nan 8.150 nan 0.000 0.443 51 C N -0.376 118.916 119.300 -0.014 0.000 2.429 51 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 51 C C 2.579 177.565 174.990 -0.007 0.000 1.262 51 C CA 1.484 60.496 59.018 -0.010 0.000 1.733 51 C CB -0.920 26.816 27.740 -0.007 0.000 2.010 51 C HN 0.494 nan 8.230 nan 0.000 0.483 52 K N 0.900 121.296 120.400 -0.006 0.000 2.288 52 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 52 K C 1.398 177.995 176.600 -0.006 0.000 1.048 52 K CA 0.860 57.144 56.287 -0.005 0.000 0.956 52 K CB -0.656 31.841 32.500 -0.004 0.000 0.746 52 K HN 0.547 nan 8.250 nan 0.000 0.461 53 N N 1.327 120.022 118.700 -0.008 0.000 2.467 53 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 53 N C -0.242 175.263 175.510 -0.008 0.000 1.106 53 N CA 0.130 53.175 53.050 -0.009 0.000 0.892 53 N CB -0.023 38.457 38.487 -0.011 0.000 0.969 53 N HN 0.142 nan 8.380 nan 0.000 0.454 54 N N 0.991 119.686 118.700 -0.008 0.000 2.741 54 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 54 N C -0.876 174.629 175.510 -0.009 0.000 1.115 54 N CA 0.693 53.738 53.050 -0.007 0.000 0.724 54 N CB -1.167 37.317 38.487 -0.005 0.000 1.090 54 N HN 0.330 nan 8.380 nan 0.000 0.558 55 D N 1.020 121.413 120.400 -0.012 0.000 2.468 55 D HA 0.170 4.810 4.640 -0.000 0.000 0.218 55 D C 1.158 177.447 176.300 -0.017 0.000 1.155 55 D CA -0.185 53.806 54.000 -0.015 0.000 0.924 55 D CB 0.469 41.258 40.800 -0.017 0.000 1.029 55 D HN 0.170 nan 8.370 nan 0.000 0.515 56 K N 1.852 122.243 120.400 -0.015 0.000 2.063 56 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 56 K C 1.530 178.117 176.600 -0.021 0.000 1.048 56 K CA 1.048 57.326 56.287 -0.015 0.000 0.928 56 K CB 0.326 32.820 32.500 -0.010 0.000 0.713 56 K HN 0.481 nan 8.250 nan 0.000 0.442 57 E N 0.588 120.775 120.200 -0.022 0.000 2.085 57 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 57 E C 2.007 178.586 176.600 -0.035 0.000 0.994 57 E CA 1.111 57.495 56.400 -0.027 0.000 0.801 57 E CB 0.050 29.735 29.700 -0.026 0.000 0.743 57 E HN 0.196 nan 8.360 nan 0.000 0.453 58 E N 0.392 120.572 120.200 -0.033 0.000 2.106 58 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 58 E C 1.965 178.538 176.600 -0.045 0.000 0.984 58 E CA 0.522 56.899 56.400 -0.038 0.000 0.806 58 E CB 0.021 29.702 29.700 -0.032 0.000 0.750 58 E HN 0.012 nan 8.360 nan 0.000 0.458 59 V N -0.337 119.552 119.914 -0.041 0.000 2.343 59 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 59 V C 2.309 178.360 176.094 -0.072 0.000 1.051 59 V CA 1.557 63.828 62.300 -0.049 0.000 1.036 59 V CB -0.437 31.365 31.823 -0.034 0.000 0.654 59 V HN 0.162 nan 8.190 nan 0.000 0.451 60 V N -0.373 119.504 119.914 -0.062 0.000 2.358 60 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 60 V C 2.442 178.478 176.094 -0.097 0.000 1.047 60 V CA 1.976 64.231 62.300 -0.074 0.000 1.035 60 V CB -0.676 31.118 31.823 -0.047 0.000 0.658 60 V HN 0.525 nan 8.190 nan 0.000 0.452 61 K N -0.357 119.997 120.400 -0.078 0.000 2.026 61 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 61 K C 1.149 177.697 176.600 -0.086 0.000 1.048 61 K CA 0.778 57.018 56.287 -0.077 0.000 0.929 61 K CB -0.126 32.336 32.500 -0.063 0.000 0.713 61 K HN 0.432 nan 8.250 nan 0.000 0.439 65 D N 0.922 121.311 120.400 -0.018 0.000 2.117 65 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 65 D C 1.978 178.469 176.300 0.320 0.000 0.987 65 D CA 1.935 56.038 54.000 0.171 0.000 0.829 65 D CB 0.341 41.207 40.800 0.110 0.000 0.961 65 D HN 0.314 nan 8.370 nan 0.000 0.460 66 V N 1.128 121.107 119.914 0.109 0.000 2.295 66 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 66 V C 2.350 178.633 176.094 0.315 0.000 1.049 66 V CA 1.187 63.585 62.300 0.164 0.000 1.024 66 V CB -0.578 31.277 31.823 0.054 0.000 0.648 66 V HN 0.100 nan 8.190 nan 0.000 0.447 67 F N -0.310 119.667 119.950 0.045 0.000 2.134 67 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 67 F C 2.396 178.034 175.800 -0.271 0.000 1.097 67 F CA 1.211 59.123 58.000 -0.147 0.000 1.264 67 F CB -1.556 37.362 39.000 -0.136 0.000 1.001 67 F HN 0.280 nan 8.300 nan 0.000 0.479 68 Y N 0.576 120.890 120.300 0.022 0.000 2.128 68 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 68 Y C 2.804 178.701 175.900 -0.005 0.000 1.154 68 Y CA 2.093 60.167 58.100 -0.043 0.000 1.149 68 Y CB -0.865 37.560 38.460 -0.058 0.000 0.976 68 Y HN 0.100 nan 8.280 nan 0.000 0.505 69 H N -1.608 117.458 119.070 -0.006 0.000 2.423 69 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 69 H C 2.399 177.711 175.328 -0.026 0.000 1.075 69 H CA 1.485 57.479 56.048 -0.089 0.000 1.342 69 H CB -0.524 29.291 29.762 0.090 0.000 1.395 69 H HN 0.443 nan 8.280 nan 0.000 0.530 70 C N 0.293 119.707 119.300 0.190 0.000 2.440 70 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 70 C C 2.777 177.982 174.990 0.358 0.000 1.295 70 C CA 0.489 59.648 59.018 0.235 0.000 1.738 70 C CB -1.422 26.470 27.740 0.253 0.000 1.987 70 C HN 0.471 nan 8.230 nan 0.000 0.492 71 F N 0.179 120.157 119.950 0.048 0.000 2.186 71 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 71 F C 2.410 178.214 175.800 0.007 0.000 1.090 71 F CA 0.741 58.805 58.000 0.107 0.000 1.307 71 F CB -0.368 38.736 39.000 0.173 0.000 1.019 71 F HN 0.008 nan 8.300 nan 0.000 0.489 72 V N 0.316 120.211 119.914 -0.031 0.000 2.343 72 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 72 V C 2.204 178.301 176.094 0.004 0.000 1.051 72 V CA 1.536 63.714 62.300 -0.203 0.000 1.036 72 V CB -0.578 30.884 31.823 -0.602 0.000 0.654 72 V HN 0.269 nan 8.190 nan 0.000 0.451 73 L N -0.525 120.724 121.223 0.043 0.000 2.046 73 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 73 L C 2.199 179.146 176.870 0.128 0.000 1.077 73 L CA 1.816 56.709 54.840 0.088 0.000 0.747 73 L CB -0.410 41.702 42.059 0.089 0.000 0.896 73 L HN 0.199 nan 8.230 nan 0.000 0.432 74 L N -0.722 120.598 121.223 0.162 0.000 1.989 74 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 74 L C 2.720 179.695 176.870 0.175 0.000 1.071 74 L CA 1.383 56.320 54.840 0.162 0.000 0.749 74 L CB -1.061 41.110 42.059 0.186 0.000 0.890 74 L HN 0.380 nan 8.230 nan 0.000 0.431 75 A N -0.018 122.920 122.820 0.197 0.000 1.908 75 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 75 A C 2.188 179.829 177.584 0.095 0.000 1.181 75 A CA 2.073 54.172 52.037 0.104 0.000 0.627 75 A CB -0.540 18.513 19.000 0.087 0.000 0.818 75 A HN 0.446 nan 8.150 nan 0.000 0.445 76 E N 0.184 120.531 120.200 0.245 0.000 2.110 76 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 76 E C 1.483 178.129 176.600 0.075 0.000 0.988 76 E CA 1.429 57.948 56.400 0.198 0.000 0.804 76 E CB -0.059 29.807 29.700 0.277 0.000 0.745 76 E HN 0.363 nan 8.360 nan 0.000 0.458 77 K N 0.545 120.990 120.400 0.074 0.000 2.444 77 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 77 K C -0.293 176.323 176.600 0.027 0.000 1.024 77 K CA 0.438 56.751 56.287 0.042 0.000 1.077 77 K CB -0.394 32.133 32.500 0.044 0.000 0.833 77 K HN 0.246 nan 8.250 nan 0.000 0.517 78 N N 0.886 119.602 118.700 0.027 0.000 2.738 78 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 78 N C -1.073 174.454 175.510 0.027 0.000 1.047 78 N CA 0.289 53.349 53.050 0.017 0.000 0.707 78 N CB -1.313 37.169 38.487 -0.008 0.000 0.937 78 N HN 0.238 nan 8.380 nan 0.000 0.545 79 I N 0.425 121.025 120.570 0.049 0.000 2.339 79 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 79 I C 0.823 176.951 176.117 0.019 0.000 0.994 79 I CA -0.868 60.444 61.300 0.019 0.000 1.191 79 I CB 1.362 39.366 38.000 0.007 0.000 1.343 79 I HN 0.217 nan 8.210 nan 0.000 0.458 80 A N 5.404 128.207 122.820 -0.027 0.000 2.462 80 A HA 0.108 4.428 4.320 -0.000 0.000 0.243 80 A C 0.923 178.338 177.584 -0.281 0.000 1.076 80 A CA -0.269 51.718 52.037 -0.082 0.000 0.773 80 A CB 0.395 19.354 19.000 -0.069 0.000 1.010 80 A HN 0.825 nan 8.150 nan 0.000 0.493 81 L N 2.034 122.891 121.223 -0.609 0.000 2.083 81 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 81 L C 2.411 179.011 176.870 -0.451 0.000 1.083 81 L CA 2.756 57.082 54.840 -0.858 0.000 0.752 81 L CB -0.695 40.525 42.059 -1.397 0.000 0.899 81 L HN 0.922 nan 8.230 nan 0.000 0.433 82 E N -1.853 118.167 120.200 -0.300 0.000 2.204 82 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 82 E C 1.389 177.896 176.600 -0.156 0.000 0.990 82 E CA 1.336 57.623 56.400 -0.188 0.000 0.821 82 E CB -0.509 29.117 29.700 -0.123 0.000 0.750 82 E HN 0.471 nan 8.360 nan 0.000 0.477 83 D N 1.196 121.502 120.400 -0.156 0.000 2.144 83 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 83 D C 1.065 177.289 176.300 -0.128 0.000 0.984 83 D CA 0.649 54.579 54.000 -0.117 0.000 0.834 83 D CB -0.130 40.610 40.800 -0.099 0.000 0.955 83 D HN 0.040 nan 8.370 nan 0.000 0.465 87 E N 1.666 121.824 120.200 -0.071 0.000 2.077 87 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 87 E C 1.583 178.146 176.600 -0.063 0.000 0.989 87 E CA 1.829 58.192 56.400 -0.062 0.000 0.800 87 E CB 0.041 29.702 29.700 -0.066 0.000 0.746 87 E HN 0.158 nan 8.360 nan 0.000 0.452 88 V N 0.981 120.847 119.914 -0.080 0.000 2.343 88 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 88 V C 2.218 178.278 176.094 -0.057 0.000 1.051 88 V CA 2.184 64.436 62.300 -0.079 0.000 1.036 88 V CB -0.461 31.297 31.823 -0.108 0.000 0.654 88 V HN 0.257 nan 8.190 nan 0.000 0.451 89 K N -0.109 120.259 120.400 -0.053 0.000 2.057 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 89 K C 2.245 178.826 176.600 -0.031 0.000 1.050 89 K CA 1.616 57.881 56.287 -0.037 0.000 0.935 89 K CB -0.182 32.297 32.500 -0.036 0.000 0.715 89 K HN 0.560 nan 8.250 nan 0.000 0.439 90 E N 1.140 121.319 120.200 -0.034 0.000 2.077 90 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 90 E C 2.162 178.748 176.600 -0.024 0.000 0.989 90 E CA 1.121 57.505 56.400 -0.027 0.000 0.800 90 E CB 0.101 29.784 29.700 -0.029 0.000 0.746 90 E HN 0.009 nan 8.360 nan 0.000 0.452 91 R N 0.995 121.478 120.500 -0.028 0.000 2.096 91 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 91 R C 2.125 178.413 176.300 -0.019 0.000 1.127 91 R CA 1.558 57.644 56.100 -0.024 0.000 0.968 91 R CB -0.427 29.855 30.300 -0.030 0.000 0.861 91 R HN 0.203 nan 8.270 nan 0.000 0.440 92 N N -0.426 118.261 118.700 -0.021 0.000 2.084 92 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 92 N C 1.617 177.121 175.510 -0.010 0.000 1.030 92 N CA 1.623 54.664 53.050 -0.015 0.000 0.849 92 N CB -0.464 38.013 38.487 -0.016 0.000 1.012 92 N HN 0.408 nan 8.380 nan 0.000 0.423 93 G N 1.284 110.077 108.800 -0.012 0.000 2.418 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G C 1.681 176.577 174.900 -0.008 0.000 1.158 93 G CA 0.681 45.776 45.100 -0.009 0.000 0.771 93 G HN 0.355 nan 8.290 nan 0.000 0.545 94 K N -0.673 119.721 120.400 -0.009 0.000 2.063 94 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 94 K C 0.913 177.510 176.600 -0.005 0.000 1.048 94 K CA 0.203 56.485 56.287 -0.007 0.000 0.928 94 K CB -0.259 32.236 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