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 1rgx_1_A DATA FIRST_RESID 6 DATA SEQUENCE CPIDEAIDKK IKQDFNSLFP NAIKNIGLNc WTVSSRGKLA ScPEGTAVLS DATA SEQUENCE cScGSAcGSW DIREEKVcHc QcARIDWTAA RccKLQVAS 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.987 174.990 -0.005 0.000 1.270 6 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 6 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 7 P HA 0.216 nan 4.420 nan 0.000 0.209 7 P C 1.568 178.863 177.300 -0.009 0.000 1.185 7 P CA 1.044 64.140 63.100 -0.007 0.000 0.902 7 P CB 0.171 31.867 31.700 -0.005 0.000 0.750 8 I N 0.524 121.089 120.570 -0.009 0.000 2.335 8 I HA -0.252 3.922 4.170 0.007 0.000 0.251 8 I C 2.526 178.635 176.117 -0.014 0.000 1.129 8 I CA 2.164 63.457 61.300 -0.010 0.000 1.402 8 I CB -1.309 36.685 38.000 -0.009 0.000 1.069 8 I HN 0.040 nan 8.210 nan 0.000 0.424 9 D N 0.200 120.592 120.400 -0.012 0.000 2.219 9 D HA -0.233 4.411 4.640 0.007 0.000 0.205 9 D C 2.054 178.343 176.300 -0.019 0.000 0.970 9 D CA 1.311 55.302 54.000 -0.015 0.000 0.851 9 D CB -0.420 40.374 40.800 -0.011 0.000 0.943 9 D HN 0.606 nan 8.370 nan 0.000 0.488 10 E N -0.363 119.828 120.200 -0.017 0.000 2.072 10 E HA 0.022 4.376 4.350 0.007 0.000 0.190 10 E C 2.462 179.048 176.600 -0.024 0.000 0.982 10 E CA 0.868 57.258 56.400 -0.018 0.000 0.803 10 E CB -0.093 29.599 29.700 -0.013 0.000 0.755 10 E HN 0.425 nan 8.360 nan 0.000 0.453 11 A N 1.176 123.983 122.820 -0.022 0.000 1.902 11 A HA -0.145 4.180 4.320 0.007 0.000 0.217 11 A C 2.157 179.720 177.584 -0.034 0.000 1.181 11 A CA 1.222 53.245 52.037 -0.024 0.000 0.623 11 A CB -0.599 18.390 19.000 -0.019 0.000 0.818 11 A HN 0.321 nan 8.150 nan 0.000 0.443 12 I N -0.311 120.238 120.570 -0.036 0.000 2.226 12 I HA -0.251 3.924 4.170 0.007 0.000 0.245 12 I C 2.275 178.348 176.117 -0.073 0.000 1.100 12 I CA 1.839 63.110 61.300 -0.049 0.000 1.374 12 I CB -0.355 37.621 38.000 -0.039 0.000 1.057 12 I HN 0.397 nan 8.210 nan 0.000 0.413 13 D N 1.263 121.625 120.400 -0.063 0.000 2.123 13 D HA -0.233 4.412 4.640 0.007 0.000 0.196 13 D C 2.312 178.557 176.300 -0.092 0.000 0.992 13 D CA 2.262 56.216 54.000 -0.077 0.000 0.833 13 D CB 0.057 40.829 40.800 -0.047 0.000 0.954 13 D HN 0.203 nan 8.370 nan 0.000 0.455 14 K N 0.148 120.509 120.400 -0.065 0.000 2.057 14 K HA -0.091 4.233 4.320 0.007 0.000 0.207 14 K C 2.385 178.941 176.600 -0.073 0.000 1.049 14 K CA 2.235 58.488 56.287 -0.055 0.000 0.931 14 K CB -1.557 30.922 32.500 -0.034 0.000 0.714 14 K HN 0.422 nan 8.250 nan 0.000 0.440 15 K N 0.871 121.223 120.400 -0.081 0.000 2.097 15 K HA 0.138 4.463 4.320 0.007 0.000 0.205 15 K C 2.302 178.810 176.600 -0.154 0.000 1.050 15 K CA 1.373 57.609 56.287 -0.085 0.000 0.938 15 K CB -0.654 31.806 32.500 -0.067 0.000 0.718 15 K HN 0.523 nan 8.250 nan 0.000 0.442 16 I N 0.579 121.002 120.570 -0.246 0.000 2.142 16 I HA -0.309 3.866 4.170 0.007 0.000 0.240 16 I C 2.650 178.371 176.117 -0.660 0.000 1.078 16 I CA 1.782 62.761 61.300 -0.536 0.000 1.343 16 I CB -0.147 37.512 38.000 -0.569 0.000 1.046 16 I HN 0.289 nan 8.210 nan 0.000 0.405 17 K N 0.432 120.621 120.400 -0.352 0.000 2.063 17 K HA -0.264 4.060 4.320 0.007 0.000 0.208 17 K C 2.570 179.171 176.600 0.001 0.000 1.048 17 K CA 2.038 58.247 56.287 -0.130 0.000 0.928 17 K CB -0.454 32.018 32.500 -0.046 0.000 0.713 17 K HN 0.445 nan 8.250 nan 0.000 0.442 18 Q N 1.514 121.298 119.800 -0.028 0.000 2.050 18 Q HA -0.211 4.134 4.340 0.007 0.000 0.202 18 Q C 1.740 177.783 176.000 0.071 0.000 0.980 18 Q CA 2.130 57.949 55.803 0.025 0.000 0.840 18 Q CB -0.778 27.961 28.738 0.002 0.000 0.898 18 Q HN 0.325 nan 8.270 nan 0.000 0.424 19 D N -0.400 120.028 120.400 0.046 0.000 2.117 19 D HA -0.074 4.570 4.640 0.007 0.000 0.197 19 D C 1.572 178.044 176.300 0.287 0.000 0.987 19 D CA 0.945 55.017 54.000 0.119 0.000 0.829 19 D CB -0.323 40.527 40.800 0.084 0.000 0.961 19 D HN 0.472 nan 8.370 nan 0.000 0.460 20 F N 1.226 121.218 119.950 0.069 0.000 2.134 20 F HA -0.102 4.430 4.527 0.008 0.000 0.299 20 F C 2.163 178.136 175.800 0.289 0.000 1.097 20 F CA 0.523 58.606 58.000 0.138 0.000 1.264 20 F CB -1.207 37.947 39.000 0.255 0.000 1.001 20 F HN 0.095 nan 8.300 nan 0.000 0.479 21 N N -0.635 118.306 118.700 0.400 0.000 2.289 21 N HA -0.174 4.571 4.740 0.007 0.000 0.184 21 N C 2.041 177.674 175.510 0.205 0.000 1.016 21 N CA 1.152 54.365 53.050 0.272 0.000 0.872 21 N CB 0.011 38.592 38.487 0.156 0.000 0.973 21 N HN 0.215 nan 8.380 nan 0.000 0.433 22 S N -0.219 115.584 115.700 0.171 0.000 2.421 22 S HA 0.093 4.568 4.470 0.007 0.000 0.224 22 S C 1.844 176.505 174.600 0.102 0.000 1.035 22 S CA 0.021 58.290 58.200 0.115 0.000 0.953 22 S CB 0.063 63.312 63.200 0.081 0.000 0.810 22 S HN 0.186 nan 8.310 nan 0.000 0.497 23 L N 0.683 121.961 121.223 0.092 0.000 2.109 23 L HA 0.197 4.542 4.340 0.007 0.000 0.207 23 L C 1.930 178.779 176.870 -0.034 0.000 1.086 23 L CA 1.266 56.104 54.840 -0.004 0.000 0.760 23 L CB -0.738 41.278 42.059 -0.072 0.000 0.910 23 L HN 0.309 nan 8.230 nan 0.000 0.437 24 F N 0.222 120.166 119.950 -0.010 0.000 2.025 24 F HA -0.245 4.286 4.527 0.007 0.000 0.297 24 F C -0.071 175.720 175.800 -0.015 0.000 1.132 24 F CA 2.083 60.063 58.000 -0.032 0.000 1.191 24 F CB -1.729 37.259 39.000 -0.020 0.000 0.963 24 F HN 0.146 nan 8.300 nan 0.000 0.481 25 P HA -0.145 nan 4.420 nan 0.000 0.215 25 P C 0.769 178.111 177.300 0.071 0.000 1.153 25 P CA 1.866 65.033 63.100 0.113 0.000 0.853 25 P CB -0.128 31.625 31.700 0.088 0.000 0.788 26 N N -0.300 118.433 118.700 0.055 0.000 2.037 26 N HA -0.194 4.550 4.740 0.007 0.000 0.196 26 N C 1.747 177.266 175.510 0.015 0.000 1.034 26 N CA 2.037 55.103 53.050 0.027 0.000 0.861 26 N CB -0.925 37.571 38.487 0.015 0.000 1.039 26 N HN 0.063 nan 8.380 nan 0.000 0.427 27 A N 0.059 122.880 122.820 0.002 0.000 2.014 27 A HA 0.005 4.329 4.320 0.007 0.000 0.218 27 A C 1.936 179.525 177.584 0.009 0.000 1.163 27 A CA 0.724 52.751 52.037 -0.017 0.000 0.652 27 A CB -0.249 18.706 19.000 -0.075 0.000 0.808 27 A HN 0.159 nan 8.150 nan 0.000 0.449 28 I N -0.105 120.489 120.570 0.041 0.000 2.333 28 I HA -0.129 4.045 4.170 0.007 0.000 0.246 28 I C 1.880 178.017 176.117 0.034 0.000 1.106 28 I CA 1.287 62.617 61.300 0.050 0.000 1.411 28 I CB -0.979 37.068 38.000 0.080 0.000 1.082 28 I HN 0.344 nan 8.210 nan 0.000 0.420 29 K N 0.579 120.998 120.400 0.032 0.000 2.439 29 K HA -0.110 4.215 4.320 0.007 0.000 0.197 29 K C 1.560 178.171 176.600 0.018 0.000 1.041 29 K CA 0.454 56.756 56.287 0.024 0.000 0.970 29 K CB -0.234 32.281 32.500 0.024 0.000 0.773 29 K HN 0.338 nan 8.250 nan 0.000 0.479 30 N N 1.039 119.748 118.700 0.015 0.000 2.521 30 N HA -0.020 4.725 4.740 0.007 0.000 0.188 30 N C -0.353 175.163 175.510 0.011 0.000 1.146 30 N CA 0.158 53.213 53.050 0.009 0.000 0.893 30 N CB 0.311 38.799 38.487 0.002 0.000 0.975 30 N HN 0.089 nan 8.380 nan 0.000 0.451 31 I N 0.505 121.084 120.570 0.016 0.000 2.377 31 I HA 0.394 4.568 4.170 0.007 0.000 0.293 31 I C 0.617 176.747 176.117 0.021 0.000 0.987 31 I CA -0.804 60.508 61.300 0.019 0.000 1.185 31 I CB 2.000 40.013 38.000 0.021 0.000 1.341 31 I HN -0.158 nan 8.210 nan 0.000 0.455 32 G N 5.471 114.286 108.800 0.024 0.000 2.816 32 G HA2 0.737 4.701 3.960 0.007 0.000 0.288 32 G HA3 0.737 4.701 3.960 0.007 0.000 0.288 32 G C -1.063 173.856 174.900 0.032 0.000 1.334 32 G CA -0.876 44.240 45.100 0.026 0.000 0.978 32 G HN 0.400 nan 8.290 nan 0.000 0.493 33 L N 1.077 122.319 121.223 0.031 0.000 2.290 33 L HA 0.303 4.647 4.340 0.007 0.000 0.284 33 L C 0.506 177.410 176.870 0.057 0.000 1.078 33 L CA -0.464 54.397 54.840 0.035 0.000 0.815 33 L CB 1.098 43.168 42.059 0.019 0.000 1.162 33 L HN 0.560 nan 8.230 nan 0.000 0.435 34 N N 3.438 122.192 118.700 0.091 0.000 2.501 34 N HA 0.362 5.107 4.740 0.007 0.000 0.245 34 N C -1.349 174.291 175.510 0.216 0.000 0.974 34 N CA -0.547 52.602 53.050 0.165 0.000 0.941 34 N CB 0.900 39.506 38.487 0.198 0.000 1.122 34 N HN 0.545 nan 8.380 nan 0.000 0.507 35 c N 3.338 122.048 118.600 0.183 0.000 2.561 35 c HA 0.730 5.304 4.570 0.007 0.000 0.319 35 c C -0.704 173.544 174.090 0.262 0.000 1.198 35 c CA -0.716 55.656 56.329 0.072 0.000 1.665 35 c CB -0.132 42.365 42.510 -0.022 0.000 2.258 35 c HN 0.956 nan 8.230 nan 0.000 0.493 36 W N 0.008 121.293 121.300 -0.025 0.000 3.025 36 W HA 0.698 5.360 4.660 0.003 0.000 0.343 36 W C -1.216 175.280 176.519 -0.037 0.000 1.246 36 W CA -0.645 56.682 57.345 -0.030 0.000 1.178 36 W CB 0.409 29.853 29.460 -0.028 0.000 1.463 36 W HN 0.417 nan 8.180 nan 0.000 0.578 37 T N 1.978 116.627 114.554 0.158 0.000 2.797 37 T HA 0.540 4.894 4.350 0.007 0.000 0.279 37 T C -1.058 173.709 174.700 0.111 0.000 0.991 37 T CA -0.518 61.596 62.100 0.022 0.000 0.979 37 T CB 1.454 70.320 68.868 -0.003 0.000 0.943 37 T HN 0.386 nan 8.240 nan 0.000 0.444 38 V N 4.018 123.952 119.914 0.033 0.000 2.370 38 V HA 0.591 4.716 4.120 0.007 0.000 0.283 38 V C 0.251 176.360 176.094 0.024 0.000 1.023 38 V CA -0.706 61.636 62.300 0.070 0.000 0.857 38 V CB 1.285 33.150 31.823 0.070 0.000 0.985 38 V HN 1.067 nan 8.190 nan 0.000 0.443 39 S N 3.392 119.103 115.700 0.018 0.000 2.607 39 S HA 0.901 5.376 4.470 0.007 0.000 0.303 39 S C -0.446 174.179 174.600 0.041 0.000 1.086 39 S CA -0.704 57.507 58.200 0.018 0.000 0.995 39 S CB 2.122 65.272 63.200 -0.083 0.000 1.084 39 S HN 0.777 nan 8.310 nan 0.000 0.507 40 S N 0.158 115.912 115.700 0.090 0.000 2.537 40 S HA 0.529 5.004 4.470 0.007 0.000 0.270 40 S C -1.122 173.568 174.600 0.150 0.000 1.142 40 S CA -0.880 57.375 58.200 0.092 0.000 0.870 40 S CB 1.010 64.259 63.200 0.081 0.000 1.112 40 S HN 0.709 nan 8.310 nan 0.000 0.466 41 R N 1.599 122.172 120.500 0.122 0.000 2.738 41 R HA 0.563 4.908 4.340 0.007 0.000 0.268 41 R C 1.262 177.629 176.300 0.110 0.000 1.062 41 R CA 1.021 57.204 56.100 0.139 0.000 1.158 41 R CB -0.467 29.891 30.300 0.098 0.000 1.046 41 R HN 1.330 nan 8.270 nan 0.000 0.493 42 G N 1.127 109.984 108.800 0.096 0.000 2.615 42 G HA2 -0.290 3.674 3.960 0.007 0.000 0.218 42 G HA3 -0.290 3.674 3.960 0.007 0.000 0.218 42 G C -0.069 174.868 174.900 0.062 0.000 1.339 42 G CA 0.076 45.217 45.100 0.068 0.000 0.884 42 G HN 0.552 nan 8.290 nan 0.000 0.559 43 K N -0.441 119.999 120.400 0.066 0.000 2.358 43 K HA 0.410 4.735 4.320 0.007 0.000 0.197 43 K C 0.418 177.085 176.600 0.110 0.000 1.025 43 K CA 0.168 56.491 56.287 0.060 0.000 1.104 43 K CB 0.435 32.988 32.500 0.088 0.000 0.855 43 K HN 0.343 nan 8.250 nan 0.000 0.531 44 L N 0.765 122.053 121.223 0.108 0.000 2.386 44 L HA 0.629 4.973 4.340 0.007 0.000 0.271 44 L C -1.037 175.880 176.870 0.078 0.000 0.993 44 L CA -1.014 53.890 54.840 0.106 0.000 0.819 44 L CB 2.114 44.232 42.059 0.098 0.000 1.294 44 L HN -0.125 nan 8.230 nan 0.000 0.414 45 A N 1.656 124.512 122.820 0.060 0.000 2.427 45 A HA 0.790 5.115 4.320 0.007 0.000 0.298 45 A C -0.616 176.979 177.584 0.019 0.000 1.036 45 A CA -0.487 51.575 52.037 0.042 0.000 0.701 45 A CB 1.870 20.895 19.000 0.041 0.000 1.250 45 A HN 0.643 nan 8.150 nan 0.000 0.412 46 S N 0.425 116.137 115.700 0.020 0.000 2.532 46 S HA 0.703 5.177 4.470 0.007 0.000 0.301 46 S C -0.167 174.433 174.600 0.001 0.000 1.083 46 S CA -0.659 57.546 58.200 0.008 0.000 1.025 46 S CB 1.110 64.323 63.200 0.021 0.000 1.056 46 S HN 0.848 nan 8.310 nan 0.000 0.494 47 c N 3.800 122.384 118.600 -0.027 0.000 2.405 47 c HA 0.675 5.249 4.570 0.007 0.000 0.365 47 c C -1.729 172.371 174.090 0.016 0.000 1.233 47 c CA -1.030 55.272 56.329 -0.044 0.000 2.230 47 c CB 0.502 42.934 42.510 -0.129 0.000 2.443 47 c HN 0.755 nan 8.230 nan 0.000 0.556 48 P HA 0.139 nan 4.420 nan 0.000 0.276 48 P C -0.484 176.861 177.300 0.076 0.000 1.261 48 P CA -0.117 63.044 63.100 0.102 0.000 0.800 48 P CB 0.409 32.221 31.700 0.186 0.000 1.066 49 E N -0.071 120.169 120.200 0.066 0.000 2.481 49 E HA 0.116 4.471 4.350 0.007 0.000 0.263 49 E C 1.404 178.044 176.600 0.067 0.000 0.992 49 E CA 1.519 57.950 56.400 0.052 0.000 0.938 49 E CB -0.432 29.294 29.700 0.043 0.000 0.933 49 E HN 0.841 nan 8.360 nan 0.000 0.453 50 G N 2.387 111.216 108.800 0.048 0.000 2.157 50 G HA2 -0.269 3.695 3.960 0.007 0.000 0.248 50 G HA3 -0.269 3.695 3.960 0.007 0.000 0.248 50 G C 0.424 175.355 174.900 0.052 0.000 0.979 50 G CA 0.721 45.854 45.100 0.054 0.000 0.650 50 G HN 0.766 nan 8.290 nan 0.000 0.529 51 T N -2.324 112.243 114.554 0.023 0.000 2.924 51 T HA 0.908 5.262 4.350 0.007 0.000 0.291 51 T C -0.057 174.600 174.700 -0.072 0.000 1.045 51 T CA 0.388 62.460 62.100 -0.046 0.000 1.015 51 T CB 2.402 71.186 68.868 -0.140 0.000 1.103 51 T HN 1.736 nan 8.240 nan 0.000 0.496 52 A N 1.349 124.106 122.820 -0.104 0.000 2.320 52 A HA 0.751 5.076 4.320 0.007 0.000 0.334 52 A C -0.269 177.233 177.584 -0.136 0.000 1.147 52 A CA -0.861 51.123 52.037 -0.088 0.000 0.820 52 A CB 1.101 20.064 19.000 -0.061 0.000 1.218 52 A HN 0.932 nan 8.150 nan 0.000 0.482 53 V N 2.418 122.270 119.914 -0.103 0.000 2.383 53 V HA 0.236 4.360 4.120 0.007 0.000 0.275 53 V C 0.420 176.454 176.094 -0.100 0.000 1.036 53 V CA -0.016 62.207 62.300 -0.128 0.000 0.889 53 V CB 0.841 32.605 31.823 -0.098 0.000 0.985 53 V HN 0.838 nan 8.190 nan 0.000 0.459 54 L N 3.673 124.817 121.223 -0.133 0.000 2.575 54 L HA 0.307 4.651 4.340 0.007 0.000 0.228 54 L C 0.927 177.747 176.870 -0.083 0.000 1.075 54 L CA 0.857 55.649 54.840 -0.081 0.000 0.867 54 L CB 0.469 42.479 42.059 -0.081 0.000 1.097 54 L HN 0.922 nan 8.230 nan 0.000 0.485 55 S N -2.826 112.737 115.700 -0.227 0.000 2.636 55 S HA 0.621 5.096 4.470 0.007 0.000 0.266 55 S C -1.168 172.987 174.600 -0.742 0.000 1.147 55 S CA -1.122 56.823 58.200 -0.425 0.000 0.815 55 S CB 1.269 64.357 63.200 -0.186 0.000 1.119 55 S HN -0.092 nan 8.310 nan 0.000 0.470 56 c N 0.903 118.723 118.600 -1.300 0.000 2.994 56 c HA 0.965 5.539 4.570 0.007 0.000 0.304 56 c C 0.066 173.723 174.090 -0.721 0.000 1.273 56 c CA -0.545 55.143 56.329 -1.068 0.000 1.537 56 c CB 1.537 43.219 42.510 -1.380 0.000 2.001 56 c HN 0.998 nan 8.230 nan 0.000 0.471 57 S N -0.229 115.300 115.700 -0.284 0.000 2.599 57 S HA 0.881 5.355 4.470 0.007 0.000 0.287 57 S C -1.078 173.493 174.600 -0.048 0.000 1.105 57 S CA -0.281 57.899 58.200 -0.032 0.000 0.899 57 S CB 0.998 64.317 63.200 0.200 0.000 1.100 57 S HN 0.917 nan 8.310 nan 0.000 0.482 58 c N 1.961 120.398 118.600 -0.272 0.000 2.797 58 c HA 0.838 5.412 4.570 0.007 0.000 0.306 58 c C 1.153 174.474 174.090 -1.282 0.000 1.207 58 c CA -0.882 55.040 56.329 -0.679 0.000 1.507 58 c CB 0.777 43.091 42.510 -0.328 0.000 2.028 58 c HN 1.065 nan 8.230 nan 0.000 0.475 59 G N 0.624 108.264 108.800 -1.932 0.000 2.653 59 G HA2 0.434 4.399 3.960 0.007 0.000 0.265 59 G HA3 0.434 4.399 3.960 0.007 0.000 0.265 59 G C 0.402 174.960 174.900 -0.569 0.000 1.237 59 G CA 0.567 44.811 45.100 -1.427 0.000 0.946 59 G HN 1.628 nan 8.290 nan 0.000 0.522 60 S N -1.935 113.585 115.700 -0.299 0.000 3.476 60 S HA -0.102 4.373 4.470 0.007 0.000 0.309 60 S C 1.393 175.920 174.600 -0.122 0.000 1.222 60 S CA 1.278 59.383 58.200 -0.159 0.000 0.922 60 S CB -1.932 61.174 63.200 -0.156 0.000 1.023 60 S HN 2.685 nan 8.310 nan 0.000 0.591 61 A N -2.347 120.403 122.820 -0.117 0.000 2.861 61 A HA -0.288 4.037 4.320 0.007 0.000 0.261 61 A C 0.977 178.518 177.584 -0.071 0.000 1.351 61 A CA 0.960 52.957 52.037 -0.067 0.000 0.904 61 A CB -2.551 16.430 19.000 -0.031 0.000 1.076 61 A HN 1.998 nan 8.150 nan 0.000 0.729 62 c N 0.750 119.280 118.600 -0.117 0.000 2.555 62 c HA 0.528 5.103 4.570 0.007 0.000 0.385 62 c C 1.818 175.891 174.090 -0.029 0.000 1.296 62 c CA 0.464 56.740 56.329 -0.088 0.000 1.757 62 c CB -0.660 41.773 42.510 -0.128 0.000 2.445 62 c HN 1.147 nan 8.230 nan 0.000 0.571 63 G N 4.123 112.922 108.800 -0.002 0.000 3.088 63 G HA2 0.147 4.111 3.960 0.007 0.000 0.217 63 G HA3 0.147 4.111 3.960 0.007 0.000 0.217 63 G C 0.444 175.345 174.900 0.001 0.000 1.159 63 G CA 0.085 45.216 45.100 0.053 0.000 0.760 63 G HN 0.695 nan 8.290 nan 0.000 0.550 64 S N 1.985 117.665 115.700 -0.034 0.000 2.404 64 S HA 0.520 4.994 4.470 0.007 0.000 0.309 64 S C -0.639 173.941 174.600 -0.032 0.000 1.076 64 S CA -0.835 57.291 58.200 -0.123 0.000 1.095 64 S CB 0.308 63.447 63.200 -0.102 0.000 0.972 64 S HN 0.488 nan 8.310 nan 0.000 0.484 65 W N 2.517 123.770 121.300 -0.079 0.000 3.062 65 W HA 0.692 5.356 4.660 0.006 0.000 0.336 65 W C -1.427 175.081 176.519 -0.018 0.000 1.224 65 W CA -0.967 56.329 57.345 -0.082 0.000 1.159 65 W CB 0.941 30.358 29.460 -0.071 0.000 1.454 65 W HN 0.534 nan 8.180 nan 0.000 0.569 66 D N 0.104 120.761 120.400 0.427 0.000 2.661 66 D HA 0.560 5.205 4.640 0.007 0.000 0.228 66 D C -1.334 175.213 176.300 0.411 0.000 1.183 66 D CA -0.608 53.609 54.000 0.362 0.000 0.844 66 D CB 2.574 43.493 40.800 0.197 0.000 1.555 66 D HN 0.341 nan 8.370 nan 0.000 0.453 67 I N 0.888 121.656 120.570 0.330 0.000 2.336 67 I HA 0.298 4.472 4.170 0.007 0.000 0.292 67 I C 0.367 176.561 176.117 0.127 0.000 0.991 67 I CA -0.655 60.770 61.300 0.208 0.000 1.227 67 I CB 1.165 39.276 38.000 0.186 0.000 1.366 67 I HN 0.041 nan 8.210 nan 0.000 0.466 68 R N 5.746 126.301 120.500 0.092 0.000 2.368 68 R HA 0.307 4.651 4.340 0.007 0.000 0.302 68 R C -0.079 176.241 176.300 0.033 0.000 1.002 68 R CA -0.613 55.516 56.100 0.049 0.000 0.929 68 R CB 0.868 31.182 30.300 0.023 0.000 1.073 68 R HN 0.504 nan 8.270 nan 0.000 0.464 69 E N 2.554 122.768 120.200 0.024 0.000 2.539 69 E HA -0.245 4.110 4.350 0.007 0.000 0.253 69 E C -0.544 176.066 176.600 0.017 0.000 1.145 69 E CA 0.934 57.344 56.400 0.017 0.000 0.738 69 E CB -1.026 28.681 29.700 0.011 0.000 1.308 69 E HN 0.783 nan 8.360 nan 0.000 0.409 70 E N -1.302 118.912 120.200 0.024 0.000 2.450 70 E HA -0.283 4.072 4.350 0.007 0.000 0.244 70 E C 0.934 177.537 176.600 0.005 0.000 1.226 70 E CA 1.846 58.258 56.400 0.019 0.000 0.720 70 E CB -1.152 28.556 29.700 0.014 0.000 1.254 70 E HN 0.738 nan 8.360 nan 0.000 0.399 71 K N -0.874 119.530 120.400 0.007 0.000 2.631 71 K HA 0.113 4.437 4.320 0.007 0.000 0.200 71 K C -0.027 176.571 176.600 -0.004 0.000 1.481 71 K CA 0.453 56.738 56.287 -0.003 0.000 1.087 71 K CB 1.118 33.621 32.500 0.005 0.000 1.502 71 K HN -0.025 nan 8.250 nan 0.000 0.560 72 V N 2.277 122.200 119.914 0.016 0.000 2.384 72 V HA 0.304 4.428 4.120 0.007 0.000 0.287 72 V C -0.254 175.870 176.094 0.050 0.000 1.020 72 V CA -1.063 61.253 62.300 0.028 0.000 0.850 72 V CB 1.100 32.946 31.823 0.038 0.000 0.987 72 V HN 0.246 nan 8.190 nan 0.000 0.436 73 c N 5.290 123.903 118.600 0.021 0.000 2.629 73 c HA 0.257 4.831 4.570 0.007 0.000 0.410 73 c C 0.462 174.627 174.090 0.126 0.000 1.339 73 c CA -0.146 56.198 56.329 0.026 0.000 1.810 73 c CB -1.029 41.422 42.510 -0.098 0.000 2.549 73 c HN 0.943 nan 8.230 nan 0.000 0.589 74 H N 3.181 122.301 119.070 0.084 0.000 2.646 74 H HA 0.352 4.912 4.556 0.008 0.000 0.328 74 H C -0.974 174.427 175.328 0.123 0.000 0.998 74 H CA -0.538 55.561 56.048 0.084 0.000 1.225 74 H CB 0.957 30.765 29.762 0.078 0.000 1.457 74 H HN 0.679 nan 8.280 nan 0.000 0.505 75 c N 4.793 123.219 118.600 -0.290 0.000 2.435 75 c HA 0.115 4.689 4.570 0.007 0.000 0.375 75 c C 1.556 175.317 174.090 -0.549 0.000 1.281 75 c CA -0.297 55.859 56.329 -0.289 0.000 1.963 75 c CB 0.789 43.195 42.510 -0.173 0.000 2.490 75 c HN 0.878 nan 8.230 nan 0.000 0.557 76 Q N 0.817 120.391 119.800 -0.377 0.000 2.391 76 Q HA 0.055 4.399 4.340 0.007 0.000 0.211 76 Q C 0.775 176.698 176.000 -0.127 0.000 0.908 76 Q CA 0.284 55.911 55.803 -0.293 0.000 0.920 76 Q CB 0.206 28.862 28.738 -0.137 0.000 1.056 76 Q HN 0.821 nan 8.270 nan 0.000 0.523 77 c N 0.903 119.434 118.600 -0.115 0.000 2.727 77 c HA 0.159 4.734 4.570 0.007 0.000 0.401 77 c C 2.099 176.153 174.090 -0.061 0.000 1.294 77 c CA 0.051 56.334 56.329 -0.077 0.000 2.134 77 c CB 0.360 42.820 42.510 -0.084 0.000 2.724 77 c HN 0.560 nan 8.230 nan 0.000 0.677 78 A N 2.171 124.967 122.820 -0.039 0.000 1.902 78 A HA -0.104 4.221 4.320 0.007 0.000 0.217 78 A C 1.276 178.841 177.584 -0.033 0.000 1.181 78 A CA 1.225 53.247 52.037 -0.025 0.000 0.623 78 A CB -0.215 18.775 19.000 -0.017 0.000 0.818 78 A HN 0.873 nan 8.150 nan 0.000 0.443 79 R N 0.333 120.805 120.500 -0.046 0.000 2.220 79 R HA 0.428 4.773 4.340 0.007 0.000 0.340 79 R C -1.315 174.930 176.300 -0.092 0.000 1.076 79 R CA -0.077 55.990 56.100 -0.055 0.000 0.920 79 R CB 0.559 30.828 30.300 -0.052 0.000 1.062 79 R HN 0.228 nan 8.270 nan 0.000 0.469 80 I N 2.824 123.339 120.570 -0.091 0.000 2.497 80 I HA 0.029 4.204 4.170 0.007 0.000 0.284 80 I C 0.543 176.594 176.117 -0.109 0.000 1.060 80 I CA -0.517 60.695 61.300 -0.147 0.000 1.071 80 I CB 1.610 39.527 38.000 -0.138 0.000 1.216 80 I HN 0.528 nan 8.210 nan 0.000 0.442 81 D N 7.151 127.461 120.400 -0.150 0.000 2.149 81 D HA -0.039 4.605 4.640 0.007 0.000 0.201 81 D C -0.055 176.309 176.300 0.107 0.000 0.972 81 D CA 1.586 55.579 54.000 -0.012 0.000 0.835 81 D CB 0.551 41.385 40.800 0.057 0.000 0.966 81 D HN 0.539 nan 8.370 nan 0.000 0.476 82 W N -1.549 119.750 121.300 -0.001 0.000 3.074 82 W HA 0.560 5.223 4.660 0.005 0.000 0.332 82 W C -1.592 174.919 176.519 -0.013 0.000 1.253 82 W CA -0.892 56.450 57.345 -0.004 0.000 1.180 82 W CB 0.336 29.793 29.460 -0.005 0.000 1.445 82 W HN -0.382 nan 8.180 nan 0.000 0.573 83 T N 1.499 116.295 114.554 0.405 0.000 2.900 83 T HA 0.715 5.070 4.350 0.007 0.000 0.295 83 T C -0.963 173.945 174.700 0.346 0.000 1.044 83 T CA -0.310 61.944 62.100 0.256 0.000 0.995 83 T CB 1.866 70.790 68.868 0.092 0.000 1.072 83 T HN 0.723 nan 8.240 nan 0.000 0.473 84 A N 1.486 124.460 122.820 0.258 0.000 2.449 84 A HA 0.927 5.252 4.320 0.007 0.000 0.302 84 A C -0.964 176.599 177.584 -0.035 0.000 1.048 84 A CA -0.834 51.282 52.037 0.131 0.000 0.708 84 A CB 1.441 20.544 19.000 0.171 0.000 1.274 84 A HN 1.113 nan 8.150 nan 0.000 0.410 85 A N 1.317 124.090 122.820 -0.078 0.000 2.342 85 A HA 0.792 5.116 4.320 0.007 0.000 0.323 85 A C -0.258 177.213 177.584 -0.190 0.000 1.125 85 A CA -0.714 51.223 52.037 -0.166 0.000 0.785 85 A CB 0.957 19.874 19.000 -0.138 0.000 1.221 85 A HN 0.822 nan 8.150 nan 0.000 0.463 86 R N 1.170 121.529 120.500 -0.235 0.000 2.202 86 R HA 0.541 4.886 4.340 0.007 0.000 0.334 86 R C -1.375 174.730 176.300 -0.326 0.000 1.036 86 R CA -0.004 55.948 56.100 -0.247 0.000 0.878 86 R CB 0.038 30.224 30.300 -0.190 0.000 1.067 86 R HN 0.709 nan 8.270 nan 0.000 0.457 87 c N 4.113 122.400 118.600 -0.522 0.000 2.379 87 c HA 0.677 5.252 4.570 0.007 0.000 0.323 87 c C -0.467 173.135 174.090 -0.813 0.000 1.262 87 c CA -0.764 55.142 56.329 -0.706 0.000 1.581 87 c CB 0.326 42.210 42.510 -1.044 0.000 2.221 87 c HN 0.803 nan 8.230 nan 0.000 0.497 88 c N 3.017 121.312 118.600 -0.509 0.000 2.898 88 c HA 0.900 5.474 4.570 0.007 0.000 0.304 88 c C -0.398 173.592 174.090 -0.167 0.000 1.237 88 c CA -0.814 55.327 56.329 -0.314 0.000 1.529 88 c CB 1.589 44.006 42.510 -0.155 0.000 2.021 88 c HN 1.037 nan 8.230 nan 0.000 0.474 89 K N 1.072 121.460 120.400 -0.020 0.000 2.522 89 K HA 0.769 5.094 4.320 0.007 0.000 0.275 89 K C -1.614 175.027 176.600 0.067 0.000 1.006 89 K CA -0.748 55.567 56.287 0.047 0.000 0.890 89 K CB 0.952 33.522 32.500 0.116 0.000 1.475 89 K HN 0.566 nan 8.250 nan 0.000 0.441 90 L N 1.124 122.379 121.223 0.053 0.000 2.417 90 L HA 0.284 4.629 4.340 0.007 0.000 0.268 90 L C -0.421 176.482 176.870 0.056 0.000 1.158 90 L CA -0.373 54.495 54.840 0.047 0.000 0.819 90 L CB 0.960 43.039 42.059 0.033 0.000 1.112 90 L HN 0.639 nan 8.230 nan 0.000 0.458 91 Q N 1.509 121.338 119.800 0.048 0.000 2.263 91 Q HA 0.306 4.650 4.340 0.007 0.000 0.266 91 Q C -1.090 174.926 176.000 0.027 0.000 1.002 91 Q CA -0.560 55.269 55.803 0.043 0.000 0.790 91 Q CB 2.118 30.890 28.738 0.056 0.000 1.272 91 Q HN 0.405 nan 8.270 nan 0.000 0.435 92 V N 1.553 121.477 119.914 0.018 0.000 2.485 92 V HA 0.534 4.659 4.120 0.007 0.000 0.287 92 V C 0.723 176.821 176.094 0.008 0.000 1.022 92 V CA 0.782 63.087 62.300 0.009 0.000 1.067 92 V CB 0.610 32.433 31.823 0.001 0.000 0.967 92 V HN 0.868 nan 8.190 nan 0.000 0.479 93 A N 3.474 126.299 122.820 0.008 0.000 2.081 93 A HA 0.208 4.532 4.320 0.007 0.000 0.214 93 A C 1.561 179.146 177.584 0.001 0.000 1.158 93 A CA 0.895 52.936 52.037 0.006 0.000 0.724 93 A CB -0.467 18.539 19.000 0.009 0.000 0.826 93 A HN 1.677 nan 8.150 nan 0.000 0.463 94 S N 0.000 115.699 115.700 -0.001 0.000 2.498 94 S HA 0.000 4.474 4.470 0.007 0.000 0.327 94 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 94 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517