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 1ayf_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.304 176.300 0.006 0.000 2.045 5 D CA 0.000 54.005 54.000 0.008 0.000 0.868 5 D CB 0.000 nan 40.800 nan 0.000 0.688 6 K N 0.538 120.943 120.400 0.007 0.000 2.464 6 K HA 0.335 4.655 4.320 0.000 0.000 0.206 6 K C 0.532 177.134 176.600 0.003 0.000 1.186 6 K CA 0.266 56.557 56.287 0.006 0.000 0.990 6 K CB 0.245 32.749 32.500 0.008 0.000 1.003 6 K HN 0.814 nan 8.250 nan 0.000 0.562 7 I N -0.079 120.492 120.570 0.001 0.000 2.530 7 I HA 0.432 4.602 4.170 0.000 0.000 0.297 7 I C -0.939 175.160 176.117 -0.029 0.000 1.011 7 I CA -0.720 60.576 61.300 -0.007 0.000 1.107 7 I CB 2.313 40.313 38.000 -0.000 0.000 1.285 7 I HN -0.210 nan 8.210 nan 0.000 0.436 8 T N 5.094 119.613 114.554 -0.058 0.000 2.856 8 T HA 0.551 4.901 4.350 0.000 0.000 0.292 8 T C -0.204 174.364 174.700 -0.220 0.000 0.980 8 T CA -0.362 61.653 62.100 -0.140 0.000 1.091 8 T CB 1.313 70.082 68.868 -0.166 0.000 0.936 8 T HN 0.445 nan 8.240 nan 0.000 0.503 9 V N 4.385 124.133 119.914 -0.277 0.000 2.588 9 V HA 0.324 4.444 4.120 0.000 0.000 0.304 9 V C -0.528 175.280 176.094 -0.477 0.000 1.042 9 V CA -1.015 61.067 62.300 -0.364 0.000 0.877 9 V CB 1.653 33.289 31.823 -0.311 0.000 0.996 9 V HN 0.859 nan 8.190 nan 0.000 0.425 10 H N 4.494 123.435 119.070 -0.214 0.000 2.556 10 H HA 0.437 4.993 4.556 -0.000 0.000 0.310 10 H C -1.193 173.973 175.328 -0.270 0.000 1.057 10 H CA -0.298 55.672 56.048 -0.129 0.000 1.264 10 H CB 1.088 30.802 29.762 -0.079 0.000 1.404 10 H HN 0.454 nan 8.280 nan 0.000 0.462 11 F N 3.191 123.135 119.950 -0.011 0.000 2.388 11 F HA 0.295 4.821 4.527 -0.001 0.000 0.358 11 F C 0.823 176.592 175.800 -0.052 0.000 1.122 11 F CA -0.623 57.331 58.000 -0.078 0.000 1.056 11 F CB 0.930 39.839 39.000 -0.151 0.000 1.155 11 F HN 0.335 nan 8.300 nan 0.000 0.461 12 I N 3.823 124.437 120.570 0.072 0.000 2.363 12 I HA 0.074 4.244 4.170 0.000 0.000 0.292 12 I C 0.432 176.576 176.117 0.045 0.000 1.075 12 I CA -0.275 61.051 61.300 0.042 0.000 1.333 12 I CB 0.133 38.135 38.000 0.003 0.000 1.415 12 I HN 0.550 nan 8.210 nan 0.000 0.502 13 N N 5.137 123.859 118.700 0.038 0.000 2.347 13 N HA 0.136 4.876 4.740 0.000 0.000 0.253 13 N C 1.083 176.605 175.510 0.020 0.000 1.274 13 N CA -0.032 53.030 53.050 0.020 0.000 0.941 13 N CB 0.796 39.283 38.487 0.001 0.000 1.200 13 N HN 0.357 nan 8.380 nan 0.000 0.514 14 R N -0.580 119.933 120.500 0.022 0.000 2.241 14 R HA -0.113 4.227 4.340 0.000 0.000 0.224 14 R C 0.174 176.484 176.300 0.016 0.000 1.101 14 R CA 1.459 57.574 56.100 0.025 0.000 0.995 14 R CB -0.094 30.221 30.300 0.025 0.000 0.870 14 R HN 0.640 nan 8.270 nan 0.000 0.463 15 D N -1.741 118.665 120.400 0.010 0.000 2.339 15 D HA 0.062 4.702 4.640 0.000 0.000 0.217 15 D C 1.061 177.365 176.300 0.006 0.000 1.050 15 D CA 0.688 54.692 54.000 0.006 0.000 0.856 15 D CB 0.318 41.119 40.800 0.002 0.000 0.922 15 D HN 0.185 nan 8.370 nan 0.000 0.518 16 G N -0.180 108.625 108.800 0.008 0.000 2.179 16 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 16 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 16 G C -0.057 174.847 174.900 0.006 0.000 0.977 16 G CA 0.021 45.125 45.100 0.006 0.000 0.641 16 G HN 0.358 nan 8.290 nan 0.000 0.533 17 E N 0.839 121.044 120.200 0.008 0.000 2.313 17 E HA 0.506 4.856 4.350 0.000 0.000 0.272 17 E C 0.041 176.654 176.600 0.022 0.000 1.038 17 E CA -0.112 56.294 56.400 0.010 0.000 0.863 17 E CB 1.071 30.775 29.700 0.006 0.000 1.060 17 E HN 0.133 nan 8.360 nan 0.000 0.402 18 T N 2.800 117.371 114.554 0.028 0.000 2.767 18 T HA 0.417 4.767 4.350 0.000 0.000 0.288 18 T C 0.197 174.943 174.700 0.076 0.000 0.963 18 T CA -0.485 61.649 62.100 0.056 0.000 1.019 18 T CB 0.187 69.082 68.868 0.045 0.000 0.923 18 T HN 0.116 nan 8.240 nan 0.000 0.468 19 L N 3.780 125.067 121.223 0.108 0.000 2.280 19 L HA 0.463 4.803 4.340 0.000 0.000 0.287 19 L C 0.293 177.265 176.870 0.171 0.000 1.023 19 L CA -0.741 54.155 54.840 0.094 0.000 0.819 19 L CB 1.197 43.270 42.059 0.022 0.000 1.212 19 L HN 0.551 nan 8.230 nan 0.000 0.420 20 T N 1.203 115.834 114.554 0.129 0.000 2.797 20 T HA 0.583 4.933 4.350 0.000 0.000 0.279 20 T C -0.065 174.658 174.700 0.037 0.000 0.991 20 T CA -0.350 61.808 62.100 0.097 0.000 0.979 20 T CB 2.183 71.140 68.868 0.148 0.000 0.943 20 T HN 0.669 nan 8.240 nan 0.000 0.444 21 T N 1.950 116.515 114.554 0.018 0.000 2.671 21 T HA 0.609 4.959 4.350 0.000 0.000 0.300 21 T C -1.716 172.981 174.700 -0.006 0.000 1.238 21 T CA -0.800 61.307 62.100 0.012 0.000 1.020 21 T CB 1.298 70.175 68.868 0.015 0.000 1.503 21 T HN 0.537 nan 8.240 nan 0.000 0.497 22 K N -0.098 120.304 120.400 0.003 0.000 2.435 22 K HA 0.727 5.047 4.320 0.000 0.000 0.251 22 K C -0.534 176.078 176.600 0.020 0.000 0.954 22 K CA -1.122 55.165 56.287 -0.000 0.000 0.820 22 K CB 2.254 34.750 32.500 -0.008 0.000 1.292 22 K HN 0.768 nan 8.250 nan 0.000 0.436 23 G N 0.745 109.559 108.800 0.023 0.000 2.725 23 G HA2 0.451 4.411 3.960 0.000 0.000 0.288 23 G HA3 0.451 4.411 3.960 0.000 0.000 0.288 23 G C -1.513 173.401 174.900 0.024 0.000 1.399 23 G CA -0.778 44.341 45.100 0.032 0.000 0.859 23 G HN 0.455 nan 8.290 nan 0.000 0.479 24 K N 0.187 120.603 120.400 0.026 0.000 2.123 24 K HA 0.500 4.820 4.320 0.000 0.000 0.259 24 K C -0.228 176.387 176.600 0.025 0.000 0.960 24 K CA -0.749 55.551 56.287 0.021 0.000 0.872 24 K CB 2.311 34.821 32.500 0.017 0.000 1.079 24 K HN 0.418 nan 8.250 nan 0.000 0.440 25 I N 1.635 122.218 120.570 0.021 0.000 2.906 25 I HA -0.137 4.033 4.170 0.000 0.000 0.302 25 I C 1.393 177.523 176.117 0.022 0.000 1.220 25 I CA 1.977 63.289 61.300 0.021 0.000 1.441 25 I CB -0.305 37.704 38.000 0.016 0.000 1.336 25 I HN 1.108 nan 8.210 nan 0.000 0.565 26 G N 3.609 112.424 108.800 0.025 0.000 2.238 26 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 26 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 26 G C -0.006 174.914 174.900 0.032 0.000 0.996 26 G CA -0.411 44.704 45.100 0.024 0.000 0.632 26 G HN 0.569 nan 8.290 nan 0.000 0.503 27 D N 1.486 121.910 120.400 0.040 0.000 2.341 27 D HA 0.523 5.163 4.640 0.000 0.000 0.245 27 D C 1.134 177.476 176.300 0.070 0.000 1.106 27 D CA 0.702 54.732 54.000 0.051 0.000 0.905 27 D CB 1.509 42.341 40.800 0.054 0.000 1.202 27 D HN 0.553 nan 8.370 nan 0.000 0.426 28 S N 0.983 116.731 115.700 0.079 0.000 2.614 28 S HA 0.168 4.638 4.470 0.000 0.000 0.265 28 S C 1.535 176.227 174.600 0.153 0.000 1.303 28 S CA -0.695 57.571 58.200 0.110 0.000 1.000 28 S CB 0.647 63.910 63.200 0.104 0.000 0.935 28 S HN 0.438 nan 8.310 nan 0.000 0.551 29 L N 0.637 121.988 121.223 0.214 0.000 2.201 29 L HA -0.039 4.301 4.340 0.000 0.000 0.212 29 L C 2.391 179.449 176.870 0.313 0.000 1.105 29 L CA 0.606 55.626 54.840 0.300 0.000 0.775 29 L CB -0.783 41.506 42.059 0.382 0.000 0.913 29 L HN 0.660 nan 8.230 nan 0.000 0.440 30 L N 0.229 121.633 121.223 0.302 0.000 2.017 30 L HA -0.212 4.128 4.340 0.000 0.000 0.208 30 L C 2.092 179.061 176.870 0.165 0.000 1.073 30 L CA 1.893 56.919 54.840 0.310 0.000 0.745 30 L CB -0.758 41.427 42.059 0.210 0.000 0.894 30 L HN 0.179 nan 8.230 nan 0.000 0.432 31 D N -0.528 119.943 120.400 0.119 0.000 2.106 31 D HA -0.199 4.441 4.640 0.000 0.000 0.191 31 D C 2.314 178.641 176.300 0.045 0.000 0.997 31 D CA 1.936 55.979 54.000 0.071 0.000 0.834 31 D CB -0.433 40.405 40.800 0.065 0.000 0.956 31 D HN 0.302 nan 8.370 nan 0.000 0.448 32 V N 0.801 120.756 119.914 0.069 0.000 2.332 32 V HA -0.226 3.894 4.120 0.000 0.000 0.248 32 V C 2.682 178.720 176.094 -0.094 0.000 1.055 32 V CA 1.147 63.472 62.300 0.043 0.000 1.038 32 V CB -0.547 31.377 31.823 0.168 0.000 0.651 32 V HN 0.051 nan 8.190 nan 0.000 0.450 33 V N 0.533 120.328 119.914 -0.198 0.000 2.244 33 V HA -0.201 3.919 4.120 0.000 0.000 0.244 33 V C 2.543 178.512 176.094 -0.208 0.000 1.042 33 V CA 2.276 64.322 62.300 -0.422 0.000 1.006 33 V CB -0.489 30.968 31.823 -0.610 0.000 0.641 33 V HN 0.553 nan 8.190 nan 0.000 0.446 34 V N -1.833 118.039 119.914 -0.071 0.000 2.548 34 V HA -0.212 3.908 4.120 0.000 0.000 0.249 34 V C 2.061 178.136 176.094 -0.033 0.000 1.055 34 V CA 1.702 63.984 62.300 -0.029 0.000 1.065 34 V CB -0.910 30.930 31.823 0.028 0.000 0.681 34 V HN 0.553 nan 8.190 nan 0.000 0.462 35 Q N 0.705 120.489 119.800 -0.027 0.000 2.369 35 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 35 Q C 1.395 177.376 176.000 -0.031 0.000 0.963 35 Q CA 1.213 57.005 55.803 -0.019 0.000 0.894 35 Q CB -0.122 28.613 28.738 -0.004 0.000 0.965 35 Q HN 0.705 nan 8.270 nan 0.000 0.475 36 N N 0.455 119.120 118.700 -0.057 0.000 2.203 36 N HA 0.028 4.768 4.740 0.000 0.000 0.207 36 N C -0.517 174.948 175.510 -0.075 0.000 1.130 36 N CA 0.041 53.054 53.050 -0.063 0.000 0.861 36 N CB 0.625 39.068 38.487 -0.074 0.000 1.005 36 N HN 0.096 nan 8.380 nan 0.000 0.507 37 N N 1.192 119.847 118.700 -0.075 0.000 2.716 37 N HA -0.169 4.571 4.740 0.000 0.000 0.250 37 N C -0.481 174.968 175.510 -0.102 0.000 1.033 37 N CA 0.531 53.537 53.050 -0.073 0.000 0.727 37 N CB -1.552 36.907 38.487 -0.047 0.000 0.950 37 N HN 0.414 nan 8.380 nan 0.000 0.541 38 L N -0.009 121.115 121.223 -0.166 0.000 2.485 38 L HA 0.029 4.369 4.340 0.000 0.000 0.275 38 L C 1.185 177.954 176.870 -0.168 0.000 1.207 38 L CA 0.134 54.848 54.840 -0.210 0.000 0.855 38 L CB 0.288 42.114 42.059 -0.389 0.000 1.114 38 L HN 0.053 nan 8.230 nan 0.000 0.485 39 D N 3.688 124.011 120.400 -0.128 0.000 2.845 39 D HA 0.239 4.879 4.640 0.000 0.000 0.235 39 D C -0.238 176.011 176.300 -0.085 0.000 1.158 39 D CA -0.035 53.914 54.000 -0.084 0.000 0.990 39 D CB -0.386 40.382 40.800 -0.054 0.000 1.094 39 D HN 0.237 nan 8.370 nan 0.000 0.486 40 I N 1.473 121.976 120.570 -0.111 0.000 2.337 40 I HA 0.129 4.299 4.170 0.000 0.000 0.285 40 I C 0.246 176.382 176.117 0.031 0.000 1.041 40 I CA -1.013 60.243 61.300 -0.073 0.000 1.199 40 I CB 1.020 38.890 38.000 -0.217 0.000 1.370 40 I HN -0.015 nan 8.210 nan 0.000 0.470 41 D N 5.583 126.003 120.400 0.034 0.000 2.570 41 D HA 0.057 4.697 4.640 0.000 0.000 0.243 41 D C 1.386 177.734 176.300 0.079 0.000 1.171 41 D CA 1.822 55.847 54.000 0.042 0.000 0.879 41 D CB 0.526 41.339 40.800 0.021 0.000 1.143 41 D HN 0.852 nan 8.370 nan 0.000 0.511 42 G N 3.524 112.366 108.800 0.071 0.000 2.175 42 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 42 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 42 G C 0.398 175.358 174.900 0.100 0.000 0.979 42 G CA 0.158 45.297 45.100 0.065 0.000 0.663 42 G HN 0.549 nan 8.290 nan 0.000 0.533 43 F N 1.422 121.366 119.950 -0.010 0.000 2.506 43 F HA 0.442 4.971 4.527 0.003 0.000 0.371 43 F C 1.413 177.212 175.800 -0.001 0.000 1.078 43 F CA 1.052 59.051 58.000 -0.001 0.000 1.195 43 F CB 0.691 39.676 39.000 -0.024 0.000 1.099 43 F HN 0.986 nan 8.300 nan 0.000 0.548 44 G N 3.734 112.444 108.800 -0.150 0.000 2.131 44 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 44 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 44 G C 0.956 175.845 174.900 -0.018 0.000 0.990 44 G CA 0.250 45.322 45.100 -0.046 0.000 0.671 44 G HN 1.253 nan 8.290 nan 0.000 0.521 45 A N -0.061 122.741 122.820 -0.031 0.000 1.908 45 A HA -0.043 4.277 4.320 0.000 0.000 0.218 45 A C 2.757 180.333 177.584 -0.012 0.000 1.181 45 A CA 2.677 54.708 52.037 -0.011 0.000 0.627 45 A CB -1.059 17.934 19.000 -0.012 0.000 0.818 45 A HN 1.990 nan 8.150 nan 0.000 0.445 46 C N -0.833 118.452 119.300 -0.024 0.000 2.576 46 C HA 0.353 4.813 4.460 0.000 0.000 0.267 46 C C 0.717 175.702 174.990 -0.009 0.000 1.364 46 C CA 0.374 59.383 59.018 -0.016 0.000 1.723 46 C CB -1.750 25.978 27.740 -0.020 0.000 1.778 46 C HN 0.652 nan 8.230 nan 0.000 0.572 47 E N -0.044 120.154 120.200 -0.004 0.000 2.513 47 E HA -0.169 4.181 4.350 0.000 0.000 0.257 47 E C 1.009 177.615 176.600 0.010 0.000 1.098 47 E CA 0.646 57.051 56.400 0.008 0.000 0.752 47 E CB -1.886 27.820 29.700 0.010 0.000 1.324 47 E HN 1.451 nan 8.360 nan 0.000 0.403 48 G N 0.008 108.811 108.800 0.004 0.000 2.147 48 G HA2 -0.375 3.585 3.960 0.000 0.000 0.244 48 G HA3 -0.375 3.585 3.960 0.000 0.000 0.244 48 G C 0.570 175.473 174.900 0.005 0.000 1.005 48 G CA 0.985 46.091 45.100 0.009 0.000 0.713 48 G HN 0.698 nan 8.290 nan 0.000 0.515 49 T N -1.943 112.610 114.554 -0.002 0.000 3.163 49 T HA 0.537 4.887 4.350 0.000 0.000 0.252 49 T C 1.280 175.976 174.700 -0.006 0.000 1.056 49 T CA 0.502 62.600 62.100 -0.002 0.000 0.947 49 T CB 0.270 69.137 68.868 -0.002 0.000 1.016 49 T HN 1.324 nan 8.240 nan 0.000 0.554 50 L N -0.268 120.950 121.223 -0.009 0.000 3.608 50 L HA -0.236 4.104 4.340 0.000 0.000 0.422 50 L C 0.974 177.836 176.870 -0.014 0.000 1.260 50 L CA 0.465 55.298 54.840 -0.012 0.000 0.889 50 L CB -1.338 40.716 42.059 -0.008 0.000 1.821 50 L HN 0.566 nan 8.230 nan 0.000 0.884 51 A N -1.270 121.540 122.820 -0.016 0.000 2.571 51 A HA 0.547 4.867 4.320 0.000 0.000 0.274 51 A C 0.390 177.964 177.584 -0.017 0.000 1.196 51 A CA 0.405 52.433 52.037 -0.014 0.000 0.957 51 A CB 0.145 19.139 19.000 -0.010 0.000 1.150 51 A HN 0.740 nan 8.150 nan 0.000 0.539 52 C N -2.713 116.572 119.300 -0.025 0.000 3.292 52 C HA 0.843 5.303 4.460 0.000 0.000 0.369 52 C C 0.541 175.509 174.990 -0.036 0.000 1.664 52 C CA 0.258 59.260 59.018 -0.028 0.000 1.204 52 C CB 1.192 28.912 27.740 -0.033 0.000 1.978 52 C HN 0.674 nan 8.230 nan 0.000 0.435 53 S N -1.590 114.091 115.700 -0.031 0.000 3.021 53 S HA 0.157 4.627 4.470 0.000 0.000 0.252 53 S C 0.680 175.266 174.600 -0.023 0.000 0.996 53 S CA 0.648 58.829 58.200 -0.030 0.000 1.084 53 S CB -0.674 62.512 63.200 -0.023 0.000 1.021 53 S HN 1.470 nan 8.310 nan 0.000 0.566 54 T N -1.131 113.369 114.554 -0.090 0.000 3.072 54 T HA -0.072 4.278 4.350 0.000 0.000 0.266 54 T C 1.696 176.130 174.700 -0.444 0.000 1.127 54 T CA 0.894 62.910 62.100 -0.139 0.000 1.107 54 T CB -1.148 67.652 68.868 -0.113 0.000 0.910 54 T HN 0.823 nan 8.240 nan 0.000 0.513 55 C N 0.559 119.514 119.300 -0.574 0.000 2.693 55 C HA 0.391 4.851 4.460 0.000 0.000 0.286 55 C C 1.113 175.911 174.990 -0.321 0.000 1.277 55 C CA -1.619 56.704 59.018 -1.158 0.000 1.705 55 C CB -2.699 24.634 27.740 -0.678 0.000 1.879 55 C HN 0.673 nan 8.230 nan 0.000 0.607 56 H N 1.279 120.259 119.070 -0.150 0.000 3.125 56 H HA 0.359 4.916 4.556 0.003 0.000 0.310 56 H C -0.693 174.760 175.328 0.209 0.000 0.980 56 H CA 0.258 56.348 56.048 0.071 0.000 1.422 56 H CB 0.275 30.082 29.762 0.075 0.000 1.432 56 H HN 0.528 nan 8.280 nan 0.000 0.577 57 L N 6.142 127.650 121.223 0.475 0.000 2.388 57 L HA 0.400 4.740 4.340 0.000 0.000 0.264 57 L C -0.628 176.379 176.870 0.228 0.000 0.998 57 L CA -0.906 54.071 54.840 0.229 0.000 0.817 57 L CB 2.306 44.421 42.059 0.093 0.000 1.338 57 L HN 0.595 nan 8.230 nan 0.000 0.414 58 I N 1.608 122.168 120.570 -0.016 0.000 2.339 58 I HA 0.366 4.536 4.170 0.000 0.000 0.290 58 I C -0.817 175.261 176.117 -0.066 0.000 0.994 58 I CA -0.203 61.134 61.300 0.061 0.000 1.191 58 I CB 1.134 39.127 38.000 -0.011 0.000 1.343 58 I HN 0.262 nan 8.210 nan 0.000 0.458 59 F N 3.824 123.800 119.950 0.044 0.000 2.440 59 F HA 0.391 4.917 4.527 -0.001 0.000 0.328 59 F C 0.879 176.672 175.800 -0.012 0.000 1.070 59 F CA -0.665 57.359 58.000 0.041 0.000 1.011 59 F CB 0.837 39.937 39.000 0.166 0.000 1.226 59 F HN 0.383 nan 8.300 nan 0.000 0.491 60 E N 0.484 120.759 120.200 0.126 0.000 2.383 60 E HA -0.013 4.337 4.350 0.000 0.000 0.264 60 E C 0.585 177.225 176.600 0.067 0.000 1.050 60 E CA -0.220 56.215 56.400 0.058 0.000 0.896 60 E CB 0.923 30.640 29.700 0.028 0.000 0.982 60 E HN 0.502 nan 8.360 nan 0.000 0.424 61 Q N 2.225 122.091 119.800 0.110 0.000 2.077 61 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 61 Q C 1.957 178.054 176.000 0.162 0.000 0.989 61 Q CA 2.181 58.071 55.803 0.145 0.000 0.853 61 Q CB -0.275 28.538 28.738 0.125 0.000 0.907 61 Q HN 0.732 nan 8.270 nan 0.000 0.418 62 H N -1.063 118.076 119.070 0.115 0.000 2.421 62 H HA -0.092 4.464 4.556 0.001 0.000 0.298 62 H C 1.591 176.977 175.328 0.097 0.000 1.087 62 H CA 1.452 57.554 56.048 0.090 0.000 1.330 62 H CB -0.154 29.646 29.762 0.063 0.000 1.388 62 H HN 0.280 nan 8.280 nan 0.000 0.526 63 I N 0.453 120.783 120.570 -0.398 0.000 2.339 63 I HA -0.145 4.025 4.170 0.000 0.000 0.245 63 I C 2.535 178.620 176.117 -0.053 0.000 1.096 63 I CA 0.393 61.595 61.300 -0.165 0.000 1.408 63 I CB -1.385 36.547 38.000 -0.113 0.000 1.092 63 I HN 0.104 nan 8.210 nan 0.000 0.423 64 F N 2.954 122.835 119.950 -0.115 0.000 2.091 64 F HA -0.281 4.244 4.527 -0.002 0.000 0.299 64 F C 2.524 178.241 175.800 -0.138 0.000 1.103 64 F CA 2.174 60.073 58.000 -0.168 0.000 1.228 64 F CB -0.269 38.700 39.000 -0.052 0.000 0.984 64 F HN 0.312 nan 8.300 nan 0.000 0.477 65 E N -0.569 119.624 120.200 -0.011 0.000 2.418 65 E HA -0.187 4.163 4.350 0.000 0.000 0.197 65 E C 1.485 178.007 176.600 -0.131 0.000 1.026 65 E CA 0.959 57.316 56.400 -0.071 0.000 0.862 65 E CB -0.274 29.467 29.700 0.069 0.000 0.799 65 E HN 0.302 nan 8.360 nan 0.000 0.518 66 K N 0.421 120.739 120.400 -0.137 0.000 2.358 66 K HA 0.283 4.603 4.320 0.000 0.000 0.197 66 K C 0.364 176.858 176.600 -0.176 0.000 1.025 66 K CA -0.106 56.111 56.287 -0.117 0.000 1.104 66 K CB 0.385 32.854 32.500 -0.052 0.000 0.855 66 K HN 0.075 nan 8.250 nan 0.000 0.531 67 L N 1.490 122.532 121.223 -0.302 0.000 2.464 67 L HA 0.061 4.401 4.340 0.000 0.000 0.264 67 L C 0.815 177.528 176.870 -0.262 0.000 1.199 67 L CA -0.338 54.306 54.840 -0.326 0.000 0.818 67 L CB 0.351 42.090 42.059 -0.534 0.000 1.102 67 L HN 0.180 nan 8.230 nan 0.000 0.473 68 E N 0.902 120.983 120.200 -0.198 0.000 2.459 68 E HA 0.041 4.391 4.350 0.000 0.000 0.264 68 E C -0.148 176.349 176.600 -0.172 0.000 1.055 68 E CA -0.092 56.220 56.400 -0.147 0.000 0.957 68 E CB 0.706 30.344 29.700 -0.104 0.000 0.952 68 E HN 0.610 nan 8.360 nan 0.000 0.448 69 A N 3.581 126.325 122.820 -0.127 0.000 2.520 69 A HA 0.065 4.385 4.320 0.000 0.000 0.245 69 A C 0.408 177.932 177.584 -0.100 0.000 1.072 69 A CA -0.015 51.952 52.037 -0.116 0.000 0.761 69 A CB -0.070 18.883 19.000 -0.079 0.000 1.004 69 A HN 0.647 nan 8.150 nan 0.000 0.499 70 I N 3.245 123.754 120.570 -0.102 0.000 2.556 70 I HA 0.191 4.361 4.170 0.000 0.000 0.284 70 I C 1.159 177.249 176.117 -0.045 0.000 1.114 70 I CA -0.002 61.255 61.300 -0.072 0.000 1.418 70 I CB 0.848 38.814 38.000 -0.057 0.000 1.394 70 I HN 0.861 nan 8.210 nan 0.000 0.552 71 T N 2.124 116.657 114.554 -0.035 0.000 2.828 71 T HA 0.147 4.497 4.350 0.000 0.000 0.290 71 T C 0.826 175.514 174.700 -0.019 0.000 1.019 71 T CA -0.596 61.489 62.100 -0.025 0.000 1.031 71 T CB 1.090 69.945 68.868 -0.021 0.000 1.001 71 T HN 0.585 nan 8.240 nan 0.000 0.531 72 D N 0.777 121.167 120.400 -0.016 0.000 2.144 72 D HA -0.064 4.576 4.640 0.000 0.000 0.199 72 D C 1.986 178.279 176.300 -0.012 0.000 0.984 72 D CA 1.320 55.312 54.000 -0.012 0.000 0.834 72 D CB -0.198 40.596 40.800 -0.010 0.000 0.955 72 D HN 0.754 nan 8.370 nan 0.000 0.465 73 E N 0.514 120.706 120.200 -0.012 0.000 2.153 73 E HA -0.150 4.200 4.350 0.000 0.000 0.194 73 E C 1.888 178.480 176.600 -0.014 0.000 0.988 73 E CA 0.827 57.220 56.400 -0.012 0.000 0.811 73 E CB -0.048 29.646 29.700 -0.010 0.000 0.746 73 E HN 0.427 nan 8.360 nan 0.000 0.466 74 E N 0.278 120.470 120.200 -0.015 0.000 2.112 74 E HA -0.164 4.186 4.350 0.000 0.000 0.190 74 E C 1.813 178.403 176.600 -0.018 0.000 0.979 74 E CA 0.835 57.225 56.400 -0.015 0.000 0.814 74 E CB 0.016 29.708 29.700 -0.014 0.000 0.762 74 E HN 0.102 nan 8.360 nan 0.000 0.460 75 N N 0.915 119.607 118.700 -0.015 0.000 2.120 75 N HA -0.166 4.574 4.740 0.000 0.000 0.188 75 N C 1.383 176.883 175.510 -0.017 0.000 1.024 75 N CA 1.796 54.838 53.050 -0.013 0.000 0.852 75 N CB -0.057 38.426 38.487 -0.007 0.000 1.003 75 N HN 0.150 nan 8.380 nan 0.000 0.424 76 D N -0.342 120.049 120.400 -0.015 0.000 2.117 76 D HA -0.162 4.478 4.640 0.000 0.000 0.197 76 D C 1.780 178.069 176.300 -0.019 0.000 0.987 76 D CA 0.903 54.894 54.000 -0.014 0.000 0.829 76 D CB -0.226 40.567 40.800 -0.011 0.000 0.961 76 D HN 0.345 nan 8.370 nan 0.000 0.460 77 M N 0.043 119.629 119.600 -0.022 0.000 2.236 77 M HA -0.006 4.474 4.480 0.000 0.000 0.266 77 M C 1.720 177.994 176.300 -0.044 0.000 1.070 77 M CA 0.821 56.105 55.300 -0.027 0.000 1.137 77 M CB -0.209 32.376 32.600 -0.026 0.000 1.378 77 M HN -0.022 nan 8.290 nan 0.000 0.426 78 L N 0.350 121.538 121.223 -0.057 0.000 2.191 78 L HA -0.163 4.177 4.340 0.000 0.000 0.212 78 L C 1.546 178.360 176.870 -0.094 0.000 1.103 78 L CA 1.826 56.604 54.840 -0.104 0.000 0.769 78 L CB -1.022 40.982 42.059 -0.091 0.000 0.908 78 L HN 0.284 nan 8.230 nan 0.000 0.438 79 D N -0.560 119.809 120.400 -0.052 0.000 2.158 79 D HA -0.147 4.493 4.640 0.000 0.000 0.197 79 D C 1.668 177.950 176.300 -0.030 0.000 0.995 79 D CA 1.104 55.082 54.000 -0.036 0.000 0.846 79 D CB 0.022 40.809 40.800 -0.021 0.000 0.941 79 D HN 0.231 nan 8.370 nan 0.000 0.456 80 L N 0.033 121.242 121.223 -0.024 0.000 2.653 80 L HA 0.328 4.668 4.340 0.000 0.000 0.231 80 L C 0.706 177.584 176.870 0.013 0.000 1.153 80 L CA -0.118 54.720 54.840 -0.002 0.000 0.933 80 L CB -1.422 40.639 42.059 0.003 0.000 1.175 80 L HN -0.183 nan 8.230 nan 0.000 0.473 81 A N -0.751 122.059 122.820 -0.015 0.000 2.340 81 A HA 0.208 4.528 4.320 0.000 0.000 0.268 81 A C -0.593 177.056 177.584 0.109 0.000 1.100 81 A CA -0.286 51.767 52.037 0.027 0.000 0.803 81 A CB 0.059 18.983 19.000 -0.126 0.000 1.043 81 A HN 0.253 nan 8.150 nan 0.000 0.488 82 Y N 1.509 121.871 120.300 0.105 0.000 2.526 82 Y HA 0.358 4.907 4.550 -0.002 0.000 0.330 82 Y C 1.327 177.339 175.900 0.187 0.000 1.156 82 Y CA 0.977 59.144 58.100 0.112 0.000 1.419 82 Y CB 0.326 38.838 38.460 0.087 0.000 1.250 82 Y HN 1.510 nan 8.280 nan 0.000 0.540 83 G N 5.183 113.568 108.800 -0.692 0.000 2.221 83 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 83 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 83 G C -0.400 174.510 174.900 0.016 0.000 1.041 83 G CA 0.038 44.857 45.100 -0.468 0.000 0.807 83 G HN 0.839 nan 8.290 nan 0.000 0.502 84 L N 1.916 123.169 121.223 0.050 0.000 2.499 84 L HA 0.600 4.940 4.340 0.000 0.000 0.273 84 L C 1.045 177.934 176.870 0.032 0.000 1.195 84 L CA 1.140 56.025 54.840 0.074 0.000 0.882 84 L CB 0.488 42.525 42.059 -0.036 0.000 1.133 84 L HN 0.673 nan 8.230 nan 0.000 0.483 85 T N 0.106 114.697 114.554 0.062 0.000 2.773 85 T HA 0.437 4.787 4.350 0.000 0.000 0.278 85 T C 0.367 175.030 174.700 -0.062 0.000 1.011 85 T CA -0.004 62.088 62.100 -0.013 0.000 1.014 85 T CB 1.162 70.016 68.868 -0.024 0.000 1.293 85 T HN 0.618 nan 8.240 nan 0.000 0.554 86 D N -0.946 119.379 120.400 -0.125 0.000 2.340 86 D HA 0.030 4.670 4.640 0.000 0.000 0.220 86 D C 0.970 176.945 176.300 -0.542 0.000 1.039 86 D CA -0.011 53.873 54.000 -0.193 0.000 0.866 86 D CB -0.121 40.601 40.800 -0.130 0.000 0.913 86 D HN 0.548 nan 8.370 nan 0.000 0.523 87 R N -0.048 120.124 120.500 -0.547 0.000 2.700 87 R HA 0.319 4.659 4.340 0.000 0.000 0.377 87 R C -0.447 175.688 176.300 -0.276 0.000 1.130 87 R CA -0.257 55.232 56.100 -1.017 0.000 1.055 87 R CB 0.808 30.791 30.300 -0.527 0.000 1.387 87 R HN -0.086 nan 8.270 nan 0.000 0.580 88 S N 0.759 116.455 115.700 -0.006 0.000 2.525 88 S HA 0.546 5.016 4.470 0.000 0.000 0.290 88 S C -0.178 174.648 174.600 0.377 0.000 1.152 88 S CA -0.664 57.722 58.200 0.310 0.000 1.072 88 S CB 1.404 64.746 63.200 0.236 0.000 1.027 88 S HN 0.161 nan 8.310 nan 0.000 0.500 89 R N 1.129 121.900 120.500 0.452 0.000 2.799 89 R HA 0.433 4.773 4.340 0.000 0.000 0.270 89 R C -1.317 175.151 176.300 0.280 0.000 1.010 89 R CA -0.801 55.473 56.100 0.290 0.000 0.916 89 R CB 0.865 31.265 30.300 0.167 0.000 1.228 89 R HN 0.542 nan 8.270 nan 0.000 0.469 90 L N 1.505 122.815 121.223 0.146 0.000 2.325 90 L HA 0.210 4.550 4.340 0.000 0.000 0.284 90 L C 1.752 178.726 176.870 0.174 0.000 1.089 90 L CA -0.041 54.869 54.840 0.116 0.000 0.836 90 L CB 1.028 43.105 42.059 0.030 0.000 1.184 90 L HN 0.911 nan 8.230 nan 0.000 0.444 91 G N 2.305 111.250 108.800 0.242 0.000 2.475 91 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 91 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 91 G C 1.487 176.532 174.900 0.243 0.000 1.125 91 G CA 1.084 46.389 45.100 0.342 0.000 0.755 91 G HN 0.883 nan 8.290 nan 0.000 0.565 92 C N -1.149 118.232 119.300 0.135 0.000 2.472 92 C HA 0.237 4.697 4.460 0.000 0.000 0.278 92 C C 2.056 177.094 174.990 0.081 0.000 1.447 92 C CA 0.237 59.316 59.018 0.103 0.000 1.773 92 C CB -0.322 27.446 27.740 0.047 0.000 1.793 92 C HN 0.316 nan 8.230 nan 0.000 0.544 93 Q N 0.558 120.405 119.800 0.078 0.000 2.319 93 Q HA 0.365 4.705 4.340 0.000 0.000 0.202 93 Q C 0.194 176.221 176.000 0.046 0.000 0.896 93 Q CA 0.366 56.197 55.803 0.047 0.000 0.942 93 Q CB 0.388 29.141 28.738 0.024 0.000 1.083 93 Q HN 0.604 nan 8.270 nan 0.000 0.510 94 I N 0.929 121.553 120.570 0.090 0.000 2.328 94 I HA 0.124 4.294 4.170 0.000 0.000 0.287 94 I C -0.120 176.053 176.117 0.094 0.000 1.012 94 I CA -1.204 60.145 61.300 0.083 0.000 1.195 94 I CB 0.869 38.965 38.000 0.160 0.000 1.350 94 I HN -0.040 nan 8.210 nan 0.000 0.464 95 C N 8.152 127.483 119.300 0.051 0.000 2.273 95 C HA 0.480 4.940 4.460 0.000 0.000 0.328 95 C C 0.292 175.309 174.990 0.045 0.000 1.275 95 C CA -0.683 58.365 59.018 0.049 0.000 1.704 95 C CB -0.080 27.677 27.740 0.029 0.000 2.326 95 C HN 0.620 nan 8.230 nan 0.000 0.517 96 L N 6.425 127.683 121.223 0.058 0.000 2.559 96 L HA 0.285 4.625 4.340 0.000 0.000 0.282 96 L C 1.103 177.991 176.870 0.031 0.000 1.232 96 L CA 1.433 56.304 54.840 0.052 0.000 0.885 96 L CB 0.679 42.769 42.059 0.052 0.000 1.131 96 L HN 0.981 nan 8.230 nan 0.000 0.498 97 T N 0.308 114.878 114.554 0.026 0.000 2.907 97 T HA 0.346 4.696 4.350 0.000 0.000 0.290 97 T C 0.839 175.551 174.700 0.019 0.000 1.066 97 T CA -0.740 61.370 62.100 0.017 0.000 1.012 97 T CB 1.241 70.113 68.868 0.008 0.000 1.184 97 T HN 0.573 nan 8.240 nan 0.000 0.522 98 K N 0.248 120.658 120.400 0.016 0.000 2.152 98 K HA -0.078 4.242 4.320 0.000 0.000 0.206 98 K C 2.281 178.895 176.600 0.023 0.000 1.048 98 K CA 1.407 57.705 56.287 0.018 0.000 0.933 98 K CB -0.789 31.720 32.500 0.015 0.000 0.721 98 K HN 0.717 nan 8.250 nan 0.000 0.447 99 A N 0.737 123.573 122.820 0.025 0.000 2.070 99 A HA -0.133 4.187 4.320 0.000 0.000 0.220 99 A C 1.860 179.473 177.584 0.048 0.000 1.159 99 A CA 1.362 53.422 52.037 0.037 0.000 0.656 99 A CB -0.400 18.619 19.000 0.032 0.000 0.800 99 A HN 0.362 nan 8.150 nan 0.000 0.453 100 M N -0.093 119.530 119.600 0.039 0.000 2.659 100 M HA 0.006 4.486 4.480 0.000 0.000 0.243 100 M C 0.071 176.388 176.300 0.027 0.000 1.111 100 M CA -0.018 55.306 55.300 0.040 0.000 1.070 100 M CB -0.248 32.377 32.600 0.041 0.000 1.525 100 M HN 0.167 nan 8.290 nan 0.000 0.517 101 D N 1.980 122.397 120.400 0.028 0.000 2.531 101 D HA -0.101 4.539 4.640 0.000 0.000 0.239 101 D C 0.496 176.822 176.300 0.043 0.000 1.144 101 D CA 0.962 54.975 54.000 0.021 0.000 0.869 101 D CB 0.242 41.056 40.800 0.025 0.000 1.160 101 D HN 0.227 nan 8.370 nan 0.000 0.484 102 N N 1.221 119.939 118.700 0.031 0.000 2.828 102 N HA -0.225 4.515 4.740 0.000 0.000 0.248 102 N C 0.349 175.968 175.510 0.182 0.000 1.044 102 N CA 0.842 53.966 53.050 0.123 0.000 0.851 102 N CB -1.420 37.168 38.487 0.170 0.000 1.136 102 N HN 0.667 nan 8.380 nan 0.000 0.572 103 M N -0.449 119.198 119.600 0.078 0.000 2.232 103 M HA 0.206 4.686 4.480 0.000 0.000 0.321 103 M C -0.150 176.163 176.300 0.022 0.000 1.101 103 M CA 0.604 55.938 55.300 0.058 0.000 1.181 103 M CB 0.619 33.227 32.600 0.013 0.000 1.432 103 M HN -0.007 nan 8.290 nan 0.000 0.457 104 T N 3.329 117.872 114.554 -0.018 0.000 2.812 104 T HA 0.620 4.970 4.350 0.000 0.000 0.282 104 T C -0.561 174.012 174.700 -0.212 0.000 0.990 104 T CA -0.773 61.282 62.100 -0.075 0.000 0.960 104 T CB 1.340 70.197 68.868 -0.019 0.000 0.948 104 T HN 0.673 nan 8.240 nan 0.000 0.438 105 V N 1.632 121.333 119.914 -0.355 0.000 2.864 105 V HA 0.817 4.937 4.120 0.000 0.000 0.314 105 V C -0.475 175.466 176.094 -0.256 0.000 1.073 105 V CA -1.368 60.653 62.300 -0.466 0.000 0.956 105 V CB 2.028 33.387 31.823 -0.774 0.000 1.023 105 V HN 0.840 nan 8.190 nan 0.000 0.435 106 R N 1.987 122.373 120.500 -0.190 0.000 2.599 106 R HA 0.783 5.123 4.340 0.000 0.000 0.295 106 R C -1.704 174.569 176.300 -0.045 0.000 0.963 106 R CA -0.603 55.450 56.100 -0.078 0.000 0.883 106 R CB 2.292 32.552 30.300 -0.066 0.000 1.171 106 R HN 0.748 nan 8.270 nan 0.000 0.450 107 V N 6.748 126.669 119.914 0.012 0.000 2.364 107 V HA 0.360 4.480 4.120 0.000 0.000 0.272 107 V C -1.675 174.420 176.094 0.003 0.000 1.036 107 V CA -1.411 60.916 62.300 0.045 0.000 0.880 107 V CB 0.952 32.839 31.823 0.106 0.000 0.991 107 V HN 0.817 nan 8.190 nan 0.000 0.460 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 108 P CB 0.000 31.613 31.700 -0.145 0.000 0.726