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 2qja_1_D DATA FIRST_RESID 31 DATA SEQUENCE DTLPFLKcYc SGHcPDDAIN NTcITNGHcF AIIEEDDQGE TTLTSGcLGL DATA SEQUENCE EGSDFQcRDT PIPHQRRSIE ccRTNLcNQY LQPTLPPVVI GPF 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.320 176.300 0.033 0.000 2.045 31 D CA 0.000 54.018 54.000 0.030 0.000 0.868 31 D CB 0.000 40.821 40.800 0.035 0.000 0.688 32 T N 0.229 114.811 114.554 0.046 0.000 2.881 32 T HA 0.625 4.976 4.350 0.001 0.000 0.291 32 T C -0.815 173.937 174.700 0.086 0.000 0.990 32 T CA -0.678 61.458 62.100 0.059 0.000 0.976 32 T CB 0.143 69.050 68.868 0.065 0.000 0.970 32 T HN 0.345 nan 8.240 nan 0.000 0.438 33 L N 5.487 126.763 121.223 0.089 0.000 2.439 33 L HA 0.384 4.725 4.340 0.001 0.000 0.269 33 L C -1.755 175.199 176.870 0.141 0.000 1.179 33 L CA -2.077 52.818 54.840 0.092 0.000 0.828 33 L CB 0.448 42.551 42.059 0.073 0.000 1.106 33 L HN 0.528 nan 8.230 nan 0.000 0.467 34 P HA -0.041 nan 4.420 nan 0.000 0.264 34 P C -0.345 176.993 177.300 0.063 0.000 1.193 34 P CA 0.300 63.410 63.100 0.016 0.000 0.763 34 P CB 0.218 31.901 31.700 -0.027 0.000 0.810 35 F N 1.433 121.369 119.950 -0.022 0.000 2.871 35 F HA 0.453 4.980 4.527 0.001 0.000 0.344 35 F C -0.518 175.264 175.800 -0.031 0.000 1.078 35 F CA -0.579 57.406 58.000 -0.026 0.000 1.149 35 F CB 0.035 39.019 39.000 -0.027 0.000 1.087 35 F HN 0.034 nan 8.300 nan 0.000 0.557 36 L N 2.362 123.170 121.223 -0.692 0.000 2.334 36 L HA 0.570 4.911 4.340 0.001 0.000 0.276 36 L C -0.648 176.055 176.870 -0.278 0.000 1.014 36 L CA -0.821 53.693 54.840 -0.543 0.000 0.815 36 L CB 1.775 43.339 42.059 -0.824 0.000 1.268 36 L HN 0.156 nan 8.230 nan 0.000 0.428 37 K N 3.876 124.164 120.400 -0.186 0.000 2.358 37 K HA 0.638 4.959 4.320 0.001 0.000 0.260 37 K C -1.630 174.858 176.600 -0.186 0.000 0.956 37 K CA -0.493 55.692 56.287 -0.170 0.000 0.834 37 K CB 0.967 33.378 32.500 -0.149 0.000 1.102 37 K HN 0.750 nan 8.250 nan 0.000 0.431 38 c N 2.728 121.216 118.600 -0.186 0.000 2.719 38 c HA 0.471 5.041 4.570 0.001 0.000 0.327 38 c C -0.587 173.377 174.090 -0.209 0.000 1.238 38 c CA -1.028 55.200 56.329 -0.169 0.000 1.727 38 c CB 0.558 43.003 42.510 -0.108 0.000 2.256 38 c HN 0.773 nan 8.230 nan 0.000 0.489 39 Y N 0.352 120.587 120.300 -0.108 0.000 2.307 39 Y HA 0.522 5.073 4.550 0.002 0.000 0.324 39 Y C 0.887 176.703 175.900 -0.140 0.000 1.238 39 Y CA -0.116 57.919 58.100 -0.109 0.000 1.280 39 Y CB 1.059 39.451 38.460 -0.114 0.000 1.248 39 Y HN 0.924 nan 8.280 nan 0.000 0.508 40 c N 0.062 118.713 118.600 0.085 0.000 2.994 40 c HA 0.860 5.430 4.570 0.001 0.000 0.305 40 c C -0.548 173.543 174.090 0.001 0.000 1.251 40 c CA -1.105 55.217 56.329 -0.013 0.000 1.478 40 c CB 1.137 43.638 42.510 -0.015 0.000 1.922 40 c HN 0.769 nan 8.230 nan 0.000 0.472 41 S N 0.605 116.291 115.700 -0.023 0.000 2.653 41 S HA 0.591 5.062 4.470 0.001 0.000 0.268 41 S C 0.550 175.118 174.600 -0.054 0.000 1.153 41 S CA 0.979 59.159 58.200 -0.033 0.000 1.036 41 S CB 0.522 63.695 63.200 -0.045 0.000 1.103 41 S HN 3.039 nan 8.310 nan 0.000 0.466 42 G N 4.284 113.029 108.800 -0.090 0.000 2.498 42 G HA2 -0.239 3.722 3.960 0.001 0.000 0.229 42 G HA3 -0.239 3.722 3.960 0.001 0.000 0.229 42 G C 0.433 175.148 174.900 -0.309 0.000 1.156 42 G CA 0.459 45.428 45.100 -0.219 0.000 0.680 42 G HN 0.806 nan 8.290 nan 0.000 0.512 43 H N 0.397 119.502 119.070 0.057 0.000 2.487 43 H HA 0.385 4.941 4.556 0.001 0.000 0.290 43 H C 0.817 176.181 175.328 0.061 0.000 1.081 43 H CA 0.038 56.147 56.048 0.101 0.000 1.116 43 H CB -0.263 29.648 29.762 0.249 0.000 1.560 43 H HN 0.430 nan 8.280 nan 0.000 0.548 44 c N 3.274 121.926 118.600 0.087 0.000 2.653 44 c HA 0.117 4.688 4.570 0.001 0.000 0.421 44 c C -1.258 172.869 174.090 0.060 0.000 1.334 44 c CA -0.844 55.519 56.329 0.058 0.000 1.885 44 c CB 0.464 42.989 42.510 0.025 0.000 2.645 44 c HN 0.355 nan 8.230 nan 0.000 0.601 45 P HA 0.098 nan 4.420 nan 0.000 0.270 45 P C -0.020 177.296 177.300 0.027 0.000 1.227 45 P CA 0.153 63.278 63.100 0.042 0.000 0.788 45 P CB 0.474 32.192 31.700 0.031 0.000 0.926 46 D N -0.447 119.968 120.400 0.024 0.000 2.347 46 D HA -0.085 4.556 4.640 0.001 0.000 0.215 46 D C 0.545 176.851 176.300 0.011 0.000 0.976 46 D CA 0.777 54.787 54.000 0.017 0.000 0.884 46 D CB -0.427 40.383 40.800 0.017 0.000 0.915 46 D HN 0.444 nan 8.370 nan 0.000 0.526 47 D N 0.152 120.559 120.400 0.011 0.000 2.462 47 D HA 0.202 4.843 4.640 0.001 0.000 0.221 47 D C 0.265 176.567 176.300 0.004 0.000 1.173 47 D CA -0.604 53.400 54.000 0.007 0.000 0.831 47 D CB -0.547 40.256 40.800 0.006 0.000 1.001 47 D HN 0.067 nan 8.370 nan 0.000 0.499 48 A N 0.642 123.466 122.820 0.006 0.000 2.540 48 A HA 0.291 4.612 4.320 0.001 0.000 0.239 48 A C -0.080 177.504 177.584 0.000 0.000 1.061 48 A CA -0.064 51.975 52.037 0.002 0.000 0.758 48 A CB 0.002 19.006 19.000 0.007 0.000 0.991 48 A HN 0.254 nan 8.150 nan 0.000 0.502 49 I N 2.393 122.960 120.570 -0.005 0.000 2.321 49 I HA 0.195 4.366 4.170 0.001 0.000 0.291 49 I C 0.690 176.807 176.117 -0.001 0.000 0.998 49 I CA -0.628 60.669 61.300 -0.004 0.000 1.227 49 I CB -0.020 37.975 38.000 -0.009 0.000 1.368 49 I HN 0.880 nan 8.210 nan 0.000 0.466 50 N N 5.184 123.889 118.700 0.009 0.000 2.705 50 N HA -0.283 4.458 4.740 0.001 0.000 0.255 50 N C -0.174 175.363 175.510 0.046 0.000 1.008 50 N CA 0.790 53.854 53.050 0.024 0.000 0.742 50 N CB -1.010 37.491 38.487 0.023 0.000 0.906 50 N HN 0.786 nan 8.380 nan 0.000 0.541 51 N N -1.960 116.765 118.700 0.041 0.000 2.725 51 N HA -0.228 4.512 4.740 0.001 0.000 0.249 51 N C -0.612 174.948 175.510 0.084 0.000 1.103 51 N CA 1.460 54.552 53.050 0.070 0.000 0.707 51 N CB -0.761 37.783 38.487 0.095 0.000 1.043 51 N HN 0.666 nan 8.380 nan 0.000 0.553 52 T N -3.349 111.204 114.554 -0.001 0.000 2.907 52 T HA 0.838 5.188 4.350 0.001 0.000 0.290 52 T C 0.103 174.765 174.700 -0.064 0.000 1.066 52 T CA -0.358 61.694 62.100 -0.080 0.000 1.012 52 T CB 2.301 71.058 68.868 -0.185 0.000 1.184 52 T HN 0.430 nan 8.240 nan 0.000 0.522 53 c N 0.567 119.117 118.600 -0.084 0.000 3.241 53 c HA 0.918 5.489 4.570 0.001 0.000 0.312 53 c C -0.567 173.475 174.090 -0.080 0.000 1.350 53 c CA -1.322 54.974 56.329 -0.055 0.000 1.415 53 c CB 0.248 42.743 42.510 -0.025 0.000 1.770 53 c HN 1.310 nan 8.230 nan 0.000 0.466 54 I N -0.312 120.218 120.570 -0.066 0.000 2.740 54 I HA 0.919 5.090 4.170 0.001 0.000 0.303 54 I C -0.425 175.637 176.117 -0.092 0.000 1.044 54 I CA -0.268 60.976 61.300 -0.094 0.000 1.064 54 I CB 2.214 40.167 38.000 -0.079 0.000 1.249 54 I HN 0.973 nan 8.210 nan 0.000 0.433 55 T N 1.511 115.970 114.554 -0.159 0.000 2.786 55 T HA 0.263 4.613 4.350 0.001 0.000 0.316 55 T C -0.526 174.000 174.700 -0.290 0.000 1.503 55 T CA -0.541 61.467 62.100 -0.154 0.000 1.019 55 T CB 1.430 70.239 68.868 -0.098 0.000 1.415 55 T HN 0.933 nan 8.240 nan 0.000 0.496 56 N N 0.853 119.455 118.700 -0.164 0.000 2.235 56 N HA 0.282 5.023 4.740 0.001 0.000 0.209 56 N C 0.862 176.321 175.510 -0.085 0.000 1.122 56 N CA 0.454 53.434 53.050 -0.117 0.000 0.845 56 N CB 0.481 39.012 38.487 0.072 0.000 1.004 56 N HN 0.626 nan 8.380 nan 0.000 0.499 57 G N -0.666 108.043 108.800 -0.150 0.000 2.887 57 G HA2 0.293 4.254 3.960 0.001 0.000 0.210 57 G HA3 0.293 4.254 3.960 0.001 0.000 0.210 57 G C -0.584 174.141 174.900 -0.292 0.000 1.964 57 G CA -0.284 44.780 45.100 -0.060 0.000 0.738 57 G HN 0.350 nan 8.290 nan 0.000 0.790 58 H N -1.574 117.501 119.070 0.008 0.000 3.012 58 H HA 0.351 4.907 4.556 0.001 0.000 0.367 58 H C -1.010 174.365 175.328 0.077 0.000 1.211 58 H CA -0.826 55.246 56.048 0.042 0.000 1.139 58 H CB 1.720 31.528 29.762 0.076 0.000 1.838 58 H HN 0.421 nan 8.280 nan 0.000 0.550 59 c N 2.366 121.071 118.600 0.175 0.000 2.534 59 c HA 0.506 5.077 4.570 0.001 0.000 0.385 59 c C 0.141 174.377 174.090 0.244 0.000 1.264 59 c CA -0.504 55.901 56.329 0.127 0.000 2.342 59 c CB -1.072 41.464 42.510 0.043 0.000 2.564 59 c HN 0.627 nan 8.230 nan 0.000 0.603 60 F N -0.159 119.825 119.950 0.056 0.000 2.626 60 F HA 0.854 5.382 4.527 0.001 0.000 0.311 60 F C -0.430 175.400 175.800 0.051 0.000 1.088 60 F CA -1.060 56.965 58.000 0.042 0.000 0.949 60 F CB 1.007 40.010 39.000 0.005 0.000 1.322 60 F HN 0.699 nan 8.300 nan 0.000 0.461 61 A N 2.627 125.586 122.820 0.232 0.000 2.401 61 A HA 0.859 5.180 4.320 0.001 0.000 0.310 61 A C -1.698 176.060 177.584 0.291 0.000 1.075 61 A CA -0.867 51.261 52.037 0.152 0.000 0.746 61 A CB 1.577 20.622 19.000 0.074 0.000 1.277 61 A HN 1.203 nan 8.150 nan 0.000 0.425 62 I N 1.915 122.649 120.570 0.272 0.000 2.656 62 I HA 0.665 4.836 4.170 0.001 0.000 0.292 62 I C -1.802 174.406 176.117 0.152 0.000 1.144 62 I CA -0.932 60.499 61.300 0.217 0.000 1.038 62 I CB 1.464 39.611 38.000 0.245 0.000 1.244 62 I HN 0.753 nan 8.210 nan 0.000 0.420 63 I N 7.271 127.904 120.570 0.104 0.000 2.569 63 I HA 0.556 4.727 4.170 0.001 0.000 0.296 63 I C -1.329 174.829 176.117 0.069 0.000 1.028 63 I CA -0.002 61.345 61.300 0.078 0.000 1.082 63 I CB 1.612 39.647 38.000 0.058 0.000 1.264 63 I HN 0.813 nan 8.210 nan 0.000 0.429 64 E N 4.762 125.000 120.200 0.062 0.000 2.396 64 E HA 0.348 4.699 4.350 0.001 0.000 0.280 64 E C -1.875 174.753 176.600 0.047 0.000 1.065 64 E CA -1.004 55.430 56.400 0.056 0.000 0.831 64 E CB 1.266 31.006 29.700 0.067 0.000 1.272 64 E HN 0.478 nan 8.360 nan 0.000 0.443 65 E N 1.275 121.501 120.200 0.043 0.000 2.216 65 E HA 0.179 4.530 4.350 0.001 0.000 0.279 65 E C -0.737 175.887 176.600 0.039 0.000 0.997 65 E CA -0.609 55.813 56.400 0.037 0.000 0.817 65 E CB 1.104 30.825 29.700 0.034 0.000 1.096 65 E HN 0.503 nan 8.360 nan 0.000 0.393 66 D N 1.517 121.937 120.400 0.032 0.000 2.376 66 D HA -0.026 4.615 4.640 0.001 0.000 0.268 66 D C 0.216 176.531 176.300 0.024 0.000 1.252 66 D CA -0.263 53.755 54.000 0.030 0.000 1.041 66 D CB 0.327 41.141 40.800 0.023 0.000 1.109 66 D HN 0.182 nan 8.370 nan 0.000 0.552 67 D N -1.577 118.833 120.400 0.017 0.000 2.351 67 D HA -0.082 4.559 4.640 0.001 0.000 0.216 67 D C 1.051 177.354 176.300 0.006 0.000 0.968 67 D CA 0.863 54.868 54.000 0.007 0.000 0.899 67 D CB 0.054 40.853 40.800 -0.002 0.000 0.907 67 D HN 0.259 nan 8.370 nan 0.000 0.514 68 Q N -1.107 118.698 119.800 0.008 0.000 2.247 68 Q HA 0.270 4.611 4.340 0.001 0.000 0.211 68 Q C 1.304 177.310 176.000 0.010 0.000 0.861 68 Q CA 0.416 56.223 55.803 0.006 0.000 0.949 68 Q CB 0.994 29.735 28.738 0.005 0.000 1.115 68 Q HN 0.227 nan 8.270 nan 0.000 0.507 69 G N 1.611 110.420 108.800 0.015 0.000 2.143 69 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 69 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 69 G C -0.159 174.751 174.900 0.016 0.000 0.991 69 G CA 0.014 45.124 45.100 0.017 0.000 0.689 69 G HN 0.231 nan 8.290 nan 0.000 0.522 70 E N 0.974 121.182 120.200 0.015 0.000 2.289 70 E HA 0.396 4.747 4.350 0.001 0.000 0.278 70 E C 0.585 177.195 176.600 0.018 0.000 1.032 70 E CA 0.408 56.816 56.400 0.013 0.000 0.854 70 E CB 1.481 31.187 29.700 0.010 0.000 1.046 70 E HN 0.391 nan 8.360 nan 0.000 0.409 71 T N 0.906 115.471 114.554 0.017 0.000 2.829 71 T HA 0.497 4.848 4.350 0.001 0.000 0.282 71 T C -0.167 174.546 174.700 0.021 0.000 0.990 71 T CA -0.478 61.636 62.100 0.022 0.000 1.028 71 T CB 1.062 69.943 68.868 0.023 0.000 0.951 71 T HN 0.518 nan 8.240 nan 0.000 0.460 72 T N 2.135 116.706 114.554 0.028 0.000 2.883 72 T HA 0.665 5.016 4.350 0.001 0.000 0.301 72 T C -1.314 173.410 174.700 0.041 0.000 1.158 72 T CA -1.006 61.110 62.100 0.026 0.000 1.007 72 T CB 1.611 70.492 68.868 0.022 0.000 1.186 72 T HN 0.715 nan 8.240 nan 0.000 0.499 73 L N 2.473 123.716 121.223 0.033 0.000 2.349 73 L HA 0.816 5.157 4.340 0.001 0.000 0.278 73 L C -0.171 176.727 176.870 0.047 0.000 0.996 73 L CA 0.178 55.045 54.840 0.045 0.000 0.825 73 L CB 1.690 43.762 42.059 0.022 0.000 1.243 73 L HN 1.244 nan 8.230 nan 0.000 0.412 74 T N 0.831 115.447 114.554 0.103 0.000 2.865 74 T HA 0.962 5.313 4.350 0.001 0.000 0.294 74 T C -0.500 174.289 174.700 0.148 0.000 1.119 74 T CA -0.145 62.025 62.100 0.117 0.000 1.007 74 T CB 1.713 70.662 68.868 0.134 0.000 1.225 74 T HN 0.901 nan 8.240 nan 0.000 0.515 75 S N -1.071 114.658 115.700 0.047 0.000 2.588 75 S HA 0.965 5.436 4.470 0.001 0.000 0.269 75 S C -0.181 174.020 174.600 -0.666 0.000 1.157 75 S CA -0.204 57.771 58.200 -0.375 0.000 0.824 75 S CB 1.358 64.423 63.200 -0.225 0.000 1.126 75 S HN 2.106 nan 8.310 nan 0.000 0.464 76 G N -0.536 107.422 108.800 -1.404 0.000 2.356 76 G HA2 0.438 4.399 3.960 0.001 0.000 0.281 76 G HA3 0.438 4.399 3.960 0.001 0.000 0.281 76 G C -1.539 173.070 174.900 -0.485 0.000 1.246 76 G CA -0.051 44.625 45.100 -0.706 0.000 0.889 76 G HN 1.150 nan 8.290 nan 0.000 0.486 77 c N 0.473 119.104 118.600 0.053 0.000 2.355 77 c HA 0.820 5.391 4.570 0.001 0.000 0.332 77 c C 0.229 174.530 174.090 0.352 0.000 1.255 77 c CA -0.377 56.063 56.329 0.185 0.000 1.792 77 c CB -0.041 42.510 42.510 0.068 0.000 2.300 77 c HN 0.546 nan 8.230 nan 0.000 0.515 78 L N 2.688 124.083 121.223 0.287 0.000 2.329 78 L HA 0.549 4.890 4.340 0.001 0.000 0.279 78 L C 0.939 177.882 176.870 0.122 0.000 1.014 78 L CA -0.137 54.796 54.840 0.155 0.000 0.814 78 L CB 1.219 43.344 42.059 0.109 0.000 1.257 78 L HN 0.904 nan 8.230 nan 0.000 0.424 79 G N 1.103 109.952 108.800 0.080 0.000 2.614 79 G HA2 0.157 4.117 3.960 0.001 0.000 0.239 79 G HA3 0.157 4.117 3.960 0.001 0.000 0.239 79 G C 0.677 175.644 174.900 0.113 0.000 1.240 79 G CA -0.356 44.788 45.100 0.074 0.000 0.842 79 G HN 0.655 nan 8.290 nan 0.000 0.584 80 L N 0.547 121.833 121.223 0.104 0.000 1.970 80 L HA 0.020 4.361 4.340 0.001 0.000 0.212 80 L C 1.857 178.800 176.870 0.121 0.000 1.071 80 L CA 1.980 56.901 54.840 0.135 0.000 0.751 80 L CB -0.576 41.548 42.059 0.109 0.000 0.889 80 L HN 0.762 nan 8.230 nan 0.000 0.432 81 E N -0.560 119.696 120.200 0.093 0.000 2.606 81 E HA 0.251 4.602 4.350 0.001 0.000 0.248 81 E C 0.879 177.544 176.600 0.109 0.000 1.005 81 E CA 0.752 57.206 56.400 0.091 0.000 0.946 81 E CB -0.386 29.358 29.700 0.074 0.000 0.928 81 E HN 0.591 nan 8.360 nan 0.000 0.494 82 G N 3.138 112.028 108.800 0.150 0.000 2.195 82 G HA2 -0.376 3.585 3.960 0.001 0.000 0.224 82 G HA3 -0.376 3.585 3.960 0.001 0.000 0.224 82 G C 1.018 176.027 174.900 0.181 0.000 0.990 82 G CA 0.579 45.831 45.100 0.254 0.000 0.639 82 G HN 0.913 nan 8.290 nan 0.000 0.514 83 S N 0.611 116.354 115.700 0.071 0.000 2.419 83 S HA -0.113 4.358 4.470 0.001 0.000 0.235 83 S C 1.710 176.225 174.600 -0.141 0.000 1.019 83 S CA 1.871 60.053 58.200 -0.030 0.000 0.982 83 S CB -0.257 62.952 63.200 0.015 0.000 0.789 83 S HN 0.430 nan 8.310 nan 0.000 0.490 84 D N 1.400 121.684 120.400 -0.193 0.000 2.104 84 D HA -0.092 4.548 4.640 0.001 0.000 0.194 84 D C 1.612 177.734 176.300 -0.296 0.000 0.994 84 D CA 1.387 55.196 54.000 -0.318 0.000 0.830 84 D CB -0.505 39.997 40.800 -0.497 0.000 0.959 84 D HN 0.540 nan 8.370 nan 0.000 0.452 85 F N 1.497 121.410 119.950 -0.063 0.000 2.146 85 F HA -0.086 4.441 4.527 0.001 0.000 0.298 85 F C 2.741 178.489 175.800 -0.086 0.000 1.096 85 F CA 0.848 58.810 58.000 -0.063 0.000 1.275 85 F CB -0.522 38.447 39.000 -0.053 0.000 1.008 85 F HN -0.079 nan 8.300 nan 0.000 0.480 86 Q N -0.847 119.001 119.800 0.080 0.000 2.096 86 Q HA -0.125 4.216 4.340 0.001 0.000 0.197 86 Q C 2.414 178.356 176.000 -0.097 0.000 0.964 86 Q CA 1.592 57.371 55.803 -0.039 0.000 0.838 86 Q CB -0.758 27.914 28.738 -0.110 0.000 0.906 86 Q HN 0.420 nan 8.270 nan 0.000 0.444 87 c N 0.721 119.244 118.600 -0.127 0.000 2.422 87 c HA -0.060 4.510 4.570 0.001 0.000 0.279 87 c C 2.542 176.582 174.090 -0.082 0.000 1.305 87 c CA 0.580 56.829 56.329 -0.132 0.000 1.757 87 c CB -0.792 41.587 42.510 -0.219 0.000 1.962 87 c HN 0.411 nan 8.230 nan 0.000 0.499 88 R N -0.127 120.331 120.500 -0.070 0.000 2.161 88 R HA 0.050 4.391 4.340 0.001 0.000 0.213 88 R C 0.309 176.597 176.300 -0.019 0.000 1.055 88 R CA 0.611 56.685 56.100 -0.043 0.000 0.996 88 R CB -0.079 30.191 30.300 -0.049 0.000 0.901 88 R HN 0.467 nan 8.270 nan 0.000 0.456 89 D N -0.859 119.533 120.400 -0.012 0.000 10.448 89 D HA -0.183 4.458 4.640 0.001 0.000 0.360 89 D C -0.740 175.565 176.300 0.009 0.000 3.024 89 D CA 1.224 55.221 54.000 -0.006 0.000 2.424 89 D CB -0.043 40.749 40.800 -0.014 0.000 1.149 89 D HN 0.127 nan 8.370 nan 0.000 1.024 90 T N 0.428 114.983 114.554 0.001 0.000 2.902 90 T HA 0.623 4.974 4.350 0.001 0.000 0.283 90 T C -1.276 173.421 174.700 -0.004 0.000 1.009 90 T CA -0.759 61.341 62.100 0.000 0.000 1.051 90 T CB 1.509 70.368 68.868 -0.015 0.000 0.999 90 T HN 0.254 nan 8.240 nan 0.000 0.474 91 P HA 0.198 nan 4.420 nan 0.000 0.224 91 P C 0.293 177.597 177.300 0.007 0.000 1.157 91 P CA 0.721 63.825 63.100 0.006 0.000 0.799 91 P CB 0.256 31.964 31.700 0.013 0.000 0.809 92 I N 2.569 123.140 120.570 0.002 0.000 2.778 92 I HA 0.265 4.436 4.170 0.001 0.000 0.285 92 I C -2.077 174.006 176.117 -0.057 0.000 1.236 92 I CA -1.986 59.315 61.300 0.001 0.000 1.089 92 I CB 0.852 38.881 38.000 0.049 0.000 1.601 92 I HN -0.075 nan 8.210 nan 0.000 0.573 93 P HA 0.217 nan 4.420 nan 0.000 0.276 93 P C 0.742 177.974 177.300 -0.114 0.000 1.244 93 P CA -0.165 62.843 63.100 -0.154 0.000 0.801 93 P CB 0.856 32.509 31.700 -0.079 0.000 1.006 94 H N -0.209 118.863 119.070 0.003 0.000 2.297 94 H HA -0.159 4.398 4.556 0.001 0.000 0.289 94 H C 0.406 175.739 175.328 0.009 0.000 1.105 94 H CA 1.635 57.684 56.048 0.001 0.000 1.219 94 H CB -0.428 29.332 29.762 -0.003 0.000 1.351 94 H HN 0.508 nan 8.280 nan 0.000 0.481 95 Q N 0.391 120.275 119.800 0.140 0.000 2.266 95 Q HA 0.354 4.694 4.340 0.001 0.000 0.261 95 Q C -0.142 175.891 176.000 0.054 0.000 0.985 95 Q CA -0.509 55.344 55.803 0.083 0.000 0.873 95 Q CB 1.637 30.419 28.738 0.074 0.000 1.306 95 Q HN 0.203 nan 8.270 nan 0.000 0.447 96 R N 1.924 122.451 120.500 0.046 0.000 2.538 96 R HA 0.239 4.580 4.340 0.001 0.000 0.282 96 R C -0.081 176.242 176.300 0.037 0.000 1.009 96 R CA 0.341 56.463 56.100 0.037 0.000 1.063 96 R CB 0.079 30.400 30.300 0.035 0.000 0.945 96 R HN 0.641 nan 8.270 nan 0.000 0.414 97 R N -0.349 120.170 120.500 0.032 0.000 2.752 97 R HA 0.591 4.931 4.340 0.001 0.000 0.271 97 R C -1.446 174.873 176.300 0.032 0.000 1.026 97 R CA -1.017 55.105 56.100 0.036 0.000 0.901 97 R CB 1.850 32.172 30.300 0.037 0.000 1.243 97 R HN 0.452 nan 8.270 nan 0.000 0.463 98 S N 0.897 116.621 115.700 0.040 0.000 2.619 98 S HA 0.502 4.973 4.470 0.001 0.000 0.280 98 S C -1.215 173.416 174.600 0.051 0.000 1.150 98 S CA -0.818 57.404 58.200 0.038 0.000 0.978 98 S CB 1.077 64.299 63.200 0.038 0.000 1.041 98 S HN 0.590 nan 8.310 nan 0.000 0.485 99 I N 3.648 124.241 120.570 0.038 0.000 2.493 99 I HA 0.636 4.807 4.170 0.001 0.000 0.298 99 I C -0.799 175.353 176.117 0.058 0.000 0.998 99 I CA -0.378 60.955 61.300 0.054 0.000 1.137 99 I CB 1.382 39.377 38.000 -0.008 0.000 1.310 99 I HN 0.713 nan 8.210 nan 0.000 0.445 100 E N 5.786 126.048 120.200 0.103 0.000 2.343 100 E HA 0.509 4.860 4.350 0.001 0.000 0.270 100 E C -1.670 175.010 176.600 0.134 0.000 0.895 100 E CA -0.780 55.675 56.400 0.092 0.000 0.767 100 E CB 2.400 32.153 29.700 0.088 0.000 1.248 100 E HN 0.504 nan 8.360 nan 0.000 0.440 101 c N 1.340 120.003 118.600 0.106 0.000 2.712 101 c HA 0.774 5.345 4.570 0.001 0.000 0.308 101 c C -0.284 173.900 174.090 0.157 0.000 1.201 101 c CA -0.601 55.813 56.329 0.142 0.000 1.554 101 c CB 0.083 42.614 42.510 0.036 0.000 2.117 101 c HN 0.962 nan 8.230 nan 0.000 0.480 102 c N 1.178 119.895 118.600 0.195 0.000 3.332 102 c HA 0.779 5.350 4.570 0.001 0.000 0.329 102 c C -0.317 173.878 174.090 0.174 0.000 1.434 102 c CA -0.739 55.694 56.329 0.174 0.000 1.314 102 c CB 1.656 44.248 42.510 0.137 0.000 1.664 102 c HN 0.981 nan 8.230 nan 0.000 0.457 103 R N 0.688 121.267 120.500 0.130 0.000 2.688 103 R HA 0.392 4.733 4.340 0.001 0.000 0.396 103 R C -0.365 175.993 176.300 0.096 0.000 1.081 103 R CA 0.357 56.508 56.100 0.084 0.000 1.093 103 R CB 0.764 31.104 30.300 0.066 0.000 1.338 103 R HN 1.041 nan 8.270 nan 0.000 0.613 104 T N -2.650 111.955 114.554 0.085 0.000 2.906 104 T HA 0.342 4.692 4.350 0.001 0.000 0.295 104 T C -0.170 174.566 174.700 0.060 0.000 1.061 104 T CA -0.945 61.206 62.100 0.086 0.000 1.000 104 T CB 1.627 70.545 68.868 0.083 0.000 1.103 104 T HN -0.066 nan 8.240 nan 0.000 0.486 105 N N 2.037 120.764 118.700 0.044 0.000 2.236 105 N HA -0.012 4.729 4.740 0.001 0.000 0.274 105 N C 1.014 176.524 175.510 0.000 0.000 1.339 105 N CA 0.424 53.473 53.050 -0.002 0.000 0.845 105 N CB -0.663 37.822 38.487 -0.005 0.000 1.091 105 N HN 0.834 nan 8.380 nan 0.000 0.489 106 L N -0.029 121.152 121.223 -0.071 0.000 4.179 106 L HA -0.379 3.962 4.340 0.001 0.000 0.418 106 L C 1.757 178.696 176.870 0.115 0.000 1.168 106 L CA 0.515 55.310 54.840 -0.076 0.000 0.972 106 L CB -2.508 39.452 42.059 -0.165 0.000 2.005 106 L HN 0.748 nan 8.230 nan 0.000 0.935 107 c N -1.085 117.592 118.600 0.129 0.000 2.432 107 c HA -0.047 4.524 4.570 0.001 0.000 0.282 107 c C 2.343 176.558 174.090 0.208 0.000 1.388 107 c CA 0.787 57.253 56.329 0.228 0.000 1.777 107 c CB -1.112 41.502 42.510 0.174 0.000 1.882 107 c HN 0.848 nan 8.230 nan 0.000 0.520 108 N N 2.447 121.225 118.700 0.129 0.000 2.609 108 N HA -0.189 4.552 4.740 0.001 0.000 0.190 108 N C 1.617 177.151 175.510 0.041 0.000 1.157 108 N CA 1.489 54.591 53.050 0.087 0.000 0.918 108 N CB -1.115 37.383 38.487 0.019 0.000 0.978 108 N HN 0.920 nan 8.380 nan 0.000 0.448 109 Q N -0.705 119.100 119.800 0.007 0.000 2.436 109 Q HA -0.099 4.242 4.340 0.001 0.000 0.209 109 Q C 0.438 176.265 176.000 -0.288 0.000 0.965 109 Q CA 0.804 56.472 55.803 -0.225 0.000 0.910 109 Q CB -0.301 28.206 28.738 -0.386 0.000 0.980 109 Q HN 0.438 nan 8.270 nan 0.000 0.491 110 Y N 0.518 120.836 120.300 0.030 0.000 2.462 110 Y HA 0.320 4.870 4.550 0.001 0.000 0.261 110 Y C 0.354 176.267 175.900 0.022 0.000 1.146 110 Y CA -0.445 57.668 58.100 0.022 0.000 1.283 110 Y CB 0.580 39.059 38.460 0.031 0.000 1.090 110 Y HN -0.009 nan 8.280 nan 0.000 0.526 111 L N 1.493 122.804 121.223 0.146 0.000 2.367 111 L HA 0.166 4.507 4.340 0.001 0.000 0.275 111 L C 0.022 176.936 176.870 0.074 0.000 1.129 111 L CA 0.419 55.323 54.840 0.108 0.000 0.839 111 L CB 0.617 42.734 42.059 0.097 0.000 1.133 111 L HN 0.113 nan 8.230 nan 0.000 0.453 112 Q N 4.309 124.150 119.800 0.068 0.000 2.943 112 Q HA 0.287 4.628 4.340 0.001 0.000 0.327 112 Q C -2.295 173.733 176.000 0.046 0.000 0.937 112 Q CA -1.609 54.224 55.803 0.050 0.000 0.914 112 Q CB 1.172 29.937 28.738 0.045 0.000 1.339 112 Q HN 0.413 nan 8.270 nan 0.000 0.417 113 P HA 0.103 nan 4.420 nan 0.000 0.277 113 P C -0.331 176.994 177.300 0.042 0.000 1.240 113 P CA -0.040 63.090 63.100 0.050 0.000 0.798 113 P CB 1.442 33.180 31.700 0.063 0.000 0.979 114 T N -0.082 114.494 114.554 0.036 0.000 2.906 114 T HA 0.484 4.835 4.350 0.001 0.000 0.295 114 T C -0.043 174.675 174.700 0.030 0.000 1.061 114 T CA -0.931 61.187 62.100 0.031 0.000 1.000 114 T CB 0.614 69.497 68.868 0.026 0.000 1.103 114 T HN 0.173 nan 8.240 nan 0.000 0.486 115 L N 3.733 124.973 121.223 0.028 0.000 2.485 115 L HA 0.316 4.657 4.340 0.001 0.000 0.275 115 L C -1.530 175.355 176.870 0.024 0.000 1.207 115 L CA -1.716 53.141 54.840 0.028 0.000 0.855 115 L CB 0.203 42.278 42.059 0.027 0.000 1.114 115 L HN 0.601 nan 8.230 nan 0.000 0.485 116 P HA 0.088 nan 4.420 nan 0.000 0.268 116 P C -2.458 174.854 177.300 0.020 0.000 1.208 116 P CA -0.988 62.124 63.100 0.021 0.000 0.777 116 P CB -0.493 31.220 31.700 0.022 0.000 0.875 117 P HA 0.040 nan 4.420 nan 0.000 0.269 117 P C -0.188 177.123 177.300 0.018 0.000 1.215 117 P CA 0.007 63.116 63.100 0.015 0.000 0.780 117 P CB 0.525 32.231 31.700 0.011 0.000 0.898 118 V N 2.430 122.355 119.914 0.019 0.000 2.686 118 V HA 0.149 4.269 4.120 0.001 0.000 0.295 118 V C 0.023 176.131 176.094 0.023 0.000 1.057 118 V CA -0.526 61.788 62.300 0.024 0.000 1.012 118 V CB 1.674 33.511 31.823 0.023 0.000 1.006 118 V HN 0.237 nan 8.190 nan 0.000 0.477 119 V N 7.064 126.997 119.914 0.032 0.000 2.481 119 V HA 0.496 4.617 4.120 0.001 0.000 0.286 119 V C 0.035 176.149 176.094 0.035 0.000 1.042 119 V CA -0.480 61.839 62.300 0.032 0.000 0.928 119 V CB 1.338 33.189 31.823 0.048 0.000 0.986 119 V HN 0.617 nan 8.190 nan 0.000 0.462 120 I N 3.109 123.694 120.570 0.025 0.000 2.460 120 I HA 0.833 5.003 4.170 0.001 0.000 0.298 120 I C 0.678 176.812 176.117 0.029 0.000 0.989 120 I CA -0.348 60.967 61.300 0.025 0.000 1.173 120 I CB 1.642 39.651 38.000 0.015 0.000 1.338 120 I HN 0.935 nan 8.210 nan 0.000 0.456 121 G N 5.162 113.984 108.800 0.037 0.000 2.692 121 G HA2 -0.064 3.897 3.960 0.001 0.000 0.686 121 G HA3 -0.064 3.897 3.960 0.001 0.000 0.686 121 G C -2.698 172.249 174.900 0.079 0.000 1.243 121 G CA -1.181 43.947 45.100 0.046 0.000 0.782 121 G HN 0.563 nan 8.290 nan 0.000 0.625 122 P HA 0.700 nan 4.420 nan 0.000 0.271 122 P C -0.475 176.966 177.300 0.235 0.000 1.218 122 P CA 0.195 63.364 63.100 0.116 0.000 0.780 122 P CB 0.969 32.720 31.700 0.085 0.000 0.901 123 F N 0.000 119.956 119.950 0.010 0.000 2.286 123 F HA 0.000 4.528 4.527 0.001 0.000 0.279 123 F CA 0.000 58.006 58.000 0.010 0.000 1.383 123 F CB 0.000 39.004 39.000 0.007 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574