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 3czz_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI AAVDGSLKWQ DATA SEQUENCE GSNFIEAcRN TQLAGSSELA AEcKTAAGQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.743 176.870 -0.212 0.000 1.165 1 L CA 0.000 54.721 54.840 -0.198 0.000 0.813 1 L CB 0.000 41.887 42.059 -0.287 0.000 0.961 2 G N 0.798 109.495 108.800 -0.172 0.000 2.523 2 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.271 2 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.271 2 G C 0.142 175.040 174.900 -0.003 0.000 1.146 2 G CA 0.448 45.491 45.100 -0.095 0.000 0.961 2 G HN 0.904 nan 8.290 nan 0.000 0.549 3 K N -0.876 119.536 120.400 0.020 0.000 3.160 3 K HA -0.285 4.034 4.320 -0.001 0.000 0.280 3 K C 1.325 177.908 176.600 -0.029 0.000 1.154 3 K CA 1.347 57.620 56.287 -0.024 0.000 0.822 3 K CB -2.037 30.433 32.500 -0.050 0.000 1.239 3 K HN 1.271 nan 8.250 nan 0.000 0.489 4 F N 0.607 120.552 119.950 -0.008 0.000 2.192 4 F HA -0.227 4.299 4.527 -0.000 0.000 0.301 4 F C 2.188 177.998 175.800 0.017 0.000 1.079 4 F CA 1.545 59.549 58.000 0.007 0.000 1.303 4 F CB -0.947 38.064 39.000 0.018 0.000 1.024 4 F HN 0.118 nan 8.300 nan 0.000 0.494 5 S N -0.054 114.906 115.700 -1.233 0.000 2.469 5 S HA -0.226 4.243 4.470 -0.001 0.000 0.238 5 S C 1.670 176.064 174.600 -0.343 0.000 0.998 5 S CA 1.134 58.782 58.200 -0.921 0.000 0.957 5 S CB -0.908 61.810 63.200 -0.804 0.000 0.764 5 S HN 0.750 nan 8.310 nan 0.000 0.514 6 Q N 0.971 120.637 119.800 -0.224 0.000 2.369 6 Q HA 0.015 4.354 4.340 -0.001 0.000 0.206 6 Q C 1.128 177.102 176.000 -0.043 0.000 0.963 6 Q CA 1.370 57.110 55.803 -0.105 0.000 0.894 6 Q CB -0.082 28.611 28.738 -0.076 0.000 0.965 6 Q HN 0.903 nan 8.270 nan 0.000 0.475 7 T N -3.835 110.707 114.554 -0.021 0.000 3.393 7 T HA 0.392 4.741 4.350 -0.001 0.000 0.298 7 T C -0.103 174.647 174.700 0.082 0.000 1.004 7 T CA -0.595 61.530 62.100 0.042 0.000 0.956 7 T CB -0.305 68.593 68.868 0.049 0.000 1.182 7 T HN 0.022 nan 8.240 nan 0.000 0.497 8 c N 1.337 119.979 118.600 0.071 0.000 3.080 8 c HA 0.961 5.530 4.570 -0.001 0.000 0.307 8 c C -1.307 172.855 174.090 0.120 0.000 1.311 8 c CA -1.258 55.117 56.329 0.076 0.000 1.533 8 c CB 1.296 43.904 42.510 0.164 0.000 1.970 8 c HN 0.732 nan 8.230 nan 0.000 0.467 9 Y N -1.201 119.121 120.300 0.035 0.000 2.670 9 Y HA 0.615 5.165 4.550 -0.001 0.000 0.334 9 Y C -0.137 175.779 175.900 0.028 0.000 1.185 9 Y CA -1.093 57.013 58.100 0.010 0.000 1.053 9 Y CB 0.265 38.706 38.460 -0.032 0.000 1.298 9 Y HN 0.624 nan 8.280 nan 0.000 0.459 10 N N -0.026 118.815 118.700 0.234 0.000 2.740 10 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 10 N C -1.015 174.531 175.510 0.061 0.000 1.062 10 N CA 0.926 54.057 53.050 0.135 0.000 0.704 10 N CB -1.184 37.393 38.487 0.150 0.000 0.968 10 N HN 0.685 nan 8.380 nan 0.000 0.547 11 S N -0.161 115.600 115.700 0.102 0.000 2.585 11 S HA 0.715 5.184 4.470 -0.001 0.000 0.273 11 S C 0.658 175.315 174.600 0.096 0.000 1.339 11 S CA 0.117 58.393 58.200 0.125 0.000 1.028 11 S CB 1.744 65.092 63.200 0.246 0.000 0.906 11 S HN 0.567 nan 8.310 nan 0.000 0.528 12 A N 2.006 124.872 122.820 0.076 0.000 2.594 12 A HA 0.753 5.072 4.320 -0.001 0.000 0.295 12 A C -1.337 176.279 177.584 0.054 0.000 1.071 12 A CA -0.664 51.410 52.037 0.062 0.000 0.685 12 A CB 0.998 20.026 19.000 0.046 0.000 1.285 12 A HN 0.709 nan 8.150 nan 0.000 0.405 13 I N 0.966 121.569 120.570 0.056 0.000 2.436 13 I HA 0.498 4.667 4.170 -0.001 0.000 0.289 13 I C -0.667 175.481 176.117 0.051 0.000 1.010 13 I CA -0.571 60.762 61.300 0.056 0.000 1.098 13 I CB 2.205 40.247 38.000 0.069 0.000 1.266 13 I HN 0.687 nan 8.210 nan 0.000 0.434 14 Q N 4.452 124.280 119.800 0.046 0.000 2.290 14 Q HA 0.619 4.958 4.340 -0.001 0.000 0.269 14 Q C 0.102 176.124 176.000 0.037 0.000 1.016 14 Q CA 0.407 56.232 55.803 0.037 0.000 0.754 14 Q CB 1.878 30.631 28.738 0.025 0.000 1.247 14 Q HN 0.864 nan 8.270 nan 0.000 0.451 15 G N 2.476 111.299 108.800 0.037 0.000 2.591 15 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.298 15 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.298 15 G C 0.513 175.449 174.900 0.060 0.000 1.195 15 G CA 0.622 45.736 45.100 0.023 0.000 0.989 15 G HN 1.320 nan 8.290 nan 0.000 0.551 16 S N -0.632 115.086 115.700 0.029 0.000 2.557 16 S HA 0.568 5.037 4.470 -0.001 0.000 0.223 16 S C 0.371 175.044 174.600 0.120 0.000 0.969 16 S CA 0.698 58.966 58.200 0.114 0.000 0.927 16 S CB 0.688 63.855 63.200 -0.056 0.000 0.806 16 S HN 1.152 nan 8.310 nan 0.000 0.489 17 V N 2.678 122.633 119.914 0.068 0.000 2.394 17 V HA 0.526 4.645 4.120 -0.001 0.000 0.282 17 V C -0.380 175.736 176.094 0.037 0.000 1.031 17 V CA -0.847 61.480 62.300 0.045 0.000 0.881 17 V CB 1.339 33.175 31.823 0.022 0.000 0.982 17 V HN 0.520 nan 8.190 nan 0.000 0.451 18 L N 5.402 126.634 121.223 0.015 0.000 2.295 18 L HA 0.736 5.075 4.340 -0.001 0.000 0.285 18 L C 0.075 176.925 176.870 -0.033 0.000 1.035 18 L CA 0.807 55.636 54.840 -0.017 0.000 0.806 18 L CB 1.772 43.783 42.059 -0.079 0.000 1.214 18 L HN 0.723 nan 8.230 nan 0.000 0.426 19 T N 3.349 117.894 114.554 -0.015 0.000 2.863 19 T HA 0.733 5.082 4.350 -0.001 0.000 0.285 19 T C -0.983 173.713 174.700 -0.007 0.000 1.009 19 T CA -0.585 61.507 62.100 -0.014 0.000 0.989 19 T CB 1.587 70.456 68.868 0.002 0.000 1.004 19 T HN 0.669 nan 8.240 nan 0.000 0.455 20 S N 0.578 116.267 115.700 -0.018 0.000 2.587 20 S HA 0.630 5.099 4.470 -0.001 0.000 0.269 20 S C -1.436 173.117 174.600 -0.079 0.000 1.154 20 S CA -0.628 57.563 58.200 -0.014 0.000 0.824 20 S CB 1.684 64.938 63.200 0.090 0.000 1.118 20 S HN 0.625 nan 8.310 nan 0.000 0.462 21 T N 2.365 116.780 114.554 -0.231 0.000 2.772 21 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 21 T C -0.799 173.702 174.700 -0.332 0.000 0.994 21 T CA -0.263 61.629 62.100 -0.346 0.000 0.951 21 T CB -0.067 68.382 68.868 -0.699 0.000 0.933 21 T HN 0.640 nan 8.240 nan 0.000 0.447 22 c N 2.782 121.342 118.600 -0.067 0.000 2.614 22 c HA 0.469 5.039 4.570 -0.001 0.000 0.320 22 c C 0.505 174.670 174.090 0.125 0.000 1.200 22 c CA -1.230 55.119 56.329 0.033 0.000 1.700 22 c CB 1.308 43.861 42.510 0.072 0.000 2.275 22 c HN 0.832 nan 8.230 nan 0.000 0.492 23 E N 1.453 121.734 120.200 0.136 0.000 2.384 23 E HA 0.157 4.506 4.350 -0.001 0.000 0.266 23 E C 0.027 176.690 176.600 0.106 0.000 1.012 23 E CA 0.293 56.786 56.400 0.154 0.000 0.901 23 E CB 0.599 30.374 29.700 0.125 0.000 0.967 23 E HN 0.419 nan 8.360 nan 0.000 0.435 24 R N 1.642 122.199 120.500 0.094 0.000 2.528 24 R HA 0.145 4.484 4.340 -0.001 0.000 0.271 24 R C 1.104 177.430 176.300 0.043 0.000 1.056 24 R CA -0.358 55.773 56.100 0.052 0.000 1.117 24 R CB 0.713 31.028 30.300 0.025 0.000 1.085 24 R HN 0.547 nan 8.270 nan 0.000 0.530 25 T N 0.948 115.519 114.554 0.029 0.000 2.684 25 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 25 T C 1.026 175.738 174.700 0.021 0.000 1.036 25 T CA 1.295 63.410 62.100 0.024 0.000 1.148 25 T CB -0.082 68.796 68.868 0.016 0.000 0.863 25 T HN 0.493 nan 8.240 nan 0.000 0.436 26 N N 1.393 120.102 118.700 0.015 0.000 2.327 26 N HA 0.361 5.100 4.740 -0.001 0.000 0.231 26 N C 0.567 176.085 175.510 0.013 0.000 1.130 26 N CA 0.278 53.335 53.050 0.011 0.000 0.845 26 N CB 0.534 39.024 38.487 0.005 0.000 1.073 26 N HN 0.568 nan 8.380 nan 0.000 0.496 27 G N -0.902 107.912 108.800 0.023 0.000 2.617 27 G HA2 0.372 4.331 3.960 -0.001 0.000 0.686 27 G HA3 0.372 4.331 3.960 -0.001 0.000 0.686 27 G C 0.007 174.920 174.900 0.022 0.000 1.214 27 G CA -0.279 44.839 45.100 0.030 0.000 0.796 27 G HN 0.596 nan 8.290 nan 0.000 0.654 28 G N -0.225 108.604 108.800 0.049 0.000 2.725 28 G HA2 0.491 4.450 3.960 -0.001 0.000 0.220 28 G HA3 0.491 4.450 3.960 -0.001 0.000 0.220 28 G C -0.211 174.738 174.900 0.081 0.000 1.357 28 G CA 0.758 45.858 45.100 -0.000 0.000 0.866 28 G HN 2.699 nan 8.290 nan 0.000 0.548 29 Y N -1.744 118.583 120.300 0.045 0.000 2.689 29 Y HA 0.839 5.388 4.550 -0.002 0.000 0.333 29 Y C -0.583 175.326 175.900 0.016 0.000 1.190 29 Y CA -1.094 57.029 58.100 0.038 0.000 1.063 29 Y CB 1.446 39.947 38.460 0.069 0.000 1.294 29 Y HN 1.235 nan 8.280 nan 0.000 0.466 30 N N -0.958 117.867 118.700 0.208 0.000 2.446 30 N HA 0.482 5.221 4.740 -0.001 0.000 0.272 30 N C -2.044 173.535 175.510 0.114 0.000 1.127 30 N CA -0.380 52.734 53.050 0.107 0.000 0.896 30 N CB 2.526 41.029 38.487 0.027 0.000 1.658 30 N HN 0.830 nan 8.380 nan 0.000 0.483 31 T N 1.411 116.018 114.554 0.089 0.000 2.837 31 T HA 0.698 5.048 4.350 -0.001 0.000 0.285 31 T C -0.445 174.267 174.700 0.020 0.000 0.984 31 T CA -0.360 61.761 62.100 0.036 0.000 1.049 31 T CB 0.634 69.525 68.868 0.038 0.000 0.947 31 T HN 0.633 nan 8.240 nan 0.000 0.472 32 S N 1.788 117.490 115.700 0.004 0.000 2.656 32 S HA 0.850 5.319 4.470 -0.001 0.000 0.273 32 S C -1.122 173.472 174.600 -0.010 0.000 1.168 32 S CA -0.860 57.341 58.200 0.001 0.000 0.817 32 S CB 1.893 65.094 63.200 0.002 0.000 1.146 32 S HN 0.515 nan 8.310 nan 0.000 0.475 33 S N 0.115 115.809 115.700 -0.010 0.000 2.564 33 S HA 0.779 5.248 4.470 -0.001 0.000 0.274 33 S C -1.433 173.159 174.600 -0.013 0.000 1.124 33 S CA -0.723 57.468 58.200 -0.015 0.000 0.869 33 S CB 1.458 64.656 63.200 -0.004 0.000 1.105 33 S HN 0.882 nan 8.310 nan 0.000 0.472 34 I N 1.672 122.233 120.570 -0.016 0.000 2.656 34 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 34 I C -1.784 174.342 176.117 0.016 0.000 1.144 34 I CA -0.646 60.654 61.300 -0.000 0.000 1.038 34 I CB 1.957 39.955 38.000 -0.003 0.000 1.244 34 I HN 0.632 nan 8.210 nan 0.000 0.420 35 D N 6.447 126.863 120.400 0.026 0.000 2.317 35 D HA 0.213 4.852 4.640 -0.001 0.000 0.252 35 D C 0.689 177.033 176.300 0.073 0.000 1.174 35 D CA 0.063 54.087 54.000 0.040 0.000 0.866 35 D CB 1.066 41.878 40.800 0.021 0.000 1.127 35 D HN 0.512 nan 8.370 nan 0.000 0.467 36 L N 3.429 124.730 121.223 0.129 0.000 2.395 36 L HA 0.031 4.370 4.340 -0.001 0.000 0.218 36 L C 1.801 178.846 176.870 0.292 0.000 1.130 36 L CA 0.126 55.081 54.840 0.192 0.000 0.826 36 L CB -0.391 41.783 42.059 0.193 0.000 0.941 36 L HN 0.425 nan 8.230 nan 0.000 0.451 37 N N 0.153 118.997 118.700 0.239 0.000 2.453 37 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 37 N C 1.950 177.507 175.510 0.079 0.000 1.041 37 N CA 1.251 54.386 53.050 0.142 0.000 0.900 37 N CB 0.087 38.512 38.487 -0.102 0.000 0.961 37 N HN 0.321 nan 8.380 nan 0.000 0.443 38 S N -1.358 114.365 115.700 0.038 0.000 2.489 38 S HA -0.029 4.441 4.470 -0.001 0.000 0.228 38 S C 1.456 176.014 174.600 -0.069 0.000 0.995 38 S CA 0.874 59.062 58.200 -0.020 0.000 0.934 38 S CB -0.112 63.066 63.200 -0.037 0.000 0.771 38 S HN 0.184 nan 8.310 nan 0.000 0.522 39 V N -2.507 117.373 119.914 -0.057 0.000 3.398 39 V HA 0.577 4.697 4.120 -0.001 0.000 0.298 39 V C -0.125 175.979 176.094 0.017 0.000 1.496 39 V CA -0.630 61.566 62.300 -0.172 0.000 1.044 39 V CB -0.504 30.983 31.823 -0.561 0.000 0.880 39 V HN 0.384 nan 8.190 nan 0.000 0.443 40 I N 1.539 122.133 120.570 0.041 0.000 2.545 40 I HA 0.862 5.031 4.170 -0.001 0.000 0.292 40 I C 0.108 176.264 176.117 0.065 0.000 1.040 40 I CA -0.651 60.594 61.300 -0.092 0.000 1.068 40 I CB 1.989 39.702 38.000 -0.479 0.000 1.251 40 I HN 0.221 nan 8.210 nan 0.000 0.424 41 A N 4.225 127.036 122.820 -0.015 0.000 2.322 41 A HA 0.951 5.270 4.320 -0.001 0.000 0.327 41 A C -0.717 176.878 177.584 0.018 0.000 1.134 41 A CA -0.664 51.401 52.037 0.046 0.000 0.831 41 A CB 1.583 20.592 19.000 0.015 0.000 1.288 41 A HN 0.768 nan 8.150 nan 0.000 0.472 42 A N 0.326 123.175 122.820 0.048 0.000 2.303 42 A HA 0.624 4.943 4.320 -0.001 0.000 0.320 42 A C -1.000 176.570 177.584 -0.023 0.000 1.192 42 A CA -0.404 51.637 52.037 0.007 0.000 0.821 42 A CB 0.698 19.715 19.000 0.028 0.000 1.188 42 A HN 1.141 nan 8.150 nan 0.000 0.492 43 V N 3.136 123.026 119.914 -0.040 0.000 2.380 43 V HA 0.301 4.420 4.120 -0.001 0.000 0.286 43 V C 0.085 176.152 176.094 -0.045 0.000 1.015 43 V CA -0.028 62.251 62.300 -0.036 0.000 0.834 43 V CB 0.862 32.670 31.823 -0.025 0.000 1.009 43 V HN 1.107 nan 8.190 nan 0.000 0.428 44 D N 4.362 124.732 120.400 -0.051 0.000 2.701 44 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 44 D C 1.319 177.575 176.300 -0.074 0.000 1.155 44 D CA 2.220 56.184 54.000 -0.059 0.000 0.649 44 D CB -1.008 39.768 40.800 -0.040 0.000 1.050 44 D HN 1.439 nan 8.370 nan 0.000 0.425 45 G N -1.810 106.932 108.800 -0.097 0.000 2.217 45 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 45 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 45 G C 0.399 175.252 174.900 -0.078 0.000 0.990 45 G CA 0.377 45.409 45.100 -0.113 0.000 0.627 45 G HN 0.764 nan 8.290 nan 0.000 0.522 46 S N 0.560 116.220 115.700 -0.066 0.000 2.489 46 S HA 0.685 5.154 4.470 -0.001 0.000 0.291 46 S C 0.418 174.960 174.600 -0.098 0.000 1.151 46 S CA -0.636 57.521 58.200 -0.070 0.000 1.082 46 S CB 1.458 64.625 63.200 -0.055 0.000 1.019 46 S HN 0.432 nan 8.310 nan 0.000 0.492 47 L N 3.917 125.052 121.223 -0.146 0.000 2.410 47 L HA 0.362 4.701 4.340 -0.001 0.000 0.273 47 L C 0.345 177.050 176.870 -0.275 0.000 1.152 47 L CA 0.094 54.784 54.840 -0.250 0.000 0.855 47 L CB 0.180 42.018 42.059 -0.368 0.000 1.129 47 L HN 0.378 nan 8.230 nan 0.000 0.463 48 K N 2.546 122.776 120.400 -0.282 0.000 2.508 48 K HA 0.377 4.696 4.320 -0.001 0.000 0.260 48 K C -1.085 175.376 176.600 -0.231 0.000 0.949 48 K CA -0.708 55.446 56.287 -0.222 0.000 0.834 48 K CB 1.941 34.405 32.500 -0.060 0.000 1.365 48 K HN 0.342 nan 8.250 nan 0.000 0.437 49 W N 1.173 122.478 121.300 0.010 0.000 1.916 49 W HA 0.113 4.771 4.660 -0.003 0.000 0.403 49 W C 0.456 176.960 176.519 -0.024 0.000 1.711 49 W CA -0.001 57.342 57.345 -0.003 0.000 1.879 49 W CB 0.386 29.857 29.460 0.018 0.000 1.359 49 W HN 0.461 nan 8.180 nan 0.000 0.718 50 Q N -0.378 119.569 119.800 0.244 0.000 2.478 50 Q HA -0.109 4.230 4.340 -0.001 0.000 0.286 50 Q C -0.325 175.710 176.000 0.058 0.000 1.299 50 Q CA 1.375 57.242 55.803 0.107 0.000 0.826 50 Q CB -2.254 26.543 28.738 0.099 0.000 1.199 50 Q HN 0.834 nan 8.270 nan 0.000 0.451 51 G N -1.539 107.284 108.800 0.039 0.000 2.489 51 G HA2 0.737 4.696 3.960 -0.001 0.000 0.305 51 G HA3 0.737 4.696 3.960 -0.001 0.000 0.305 51 G C -1.156 173.748 174.900 0.008 0.000 1.311 51 G CA 0.270 45.380 45.100 0.017 0.000 0.813 51 G HN 0.812 nan 8.290 nan 0.000 0.480 52 S N -1.807 113.903 115.700 0.018 0.000 2.656 52 S HA 0.628 5.098 4.470 -0.001 0.000 0.273 52 S C -0.009 174.618 174.600 0.045 0.000 1.168 52 S CA 0.328 58.547 58.200 0.032 0.000 0.817 52 S CB 1.809 65.007 63.200 -0.004 0.000 1.146 52 S HN 2.014 nan 8.310 nan 0.000 0.475 53 N N -0.453 118.267 118.700 0.034 0.000 2.776 53 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 53 N C 0.173 175.655 175.510 -0.047 0.000 1.111 53 N CA 1.049 54.072 53.050 -0.044 0.000 0.711 53 N CB -2.085 36.376 38.487 -0.044 0.000 1.065 53 N HN 0.862 nan 8.380 nan 0.000 0.556 54 F N -1.149 118.766 119.950 -0.059 0.000 2.250 54 F HA 0.039 4.565 4.527 -0.002 0.000 0.301 54 F C 1.930 177.703 175.800 -0.044 0.000 1.077 54 F CA 0.790 58.751 58.000 -0.065 0.000 1.348 54 F CB -0.560 38.387 39.000 -0.088 0.000 1.040 54 F HN 0.186 nan 8.300 nan 0.000 0.509 55 I N 1.252 121.223 120.570 -0.997 0.000 2.756 55 I HA -0.188 3.981 4.170 -0.001 0.000 0.262 55 I C 2.404 178.356 176.117 -0.276 0.000 1.225 55 I CA 1.133 61.995 61.300 -0.730 0.000 1.472 55 I CB -0.840 36.708 38.000 -0.753 0.000 1.094 55 I HN 0.439 nan 8.210 nan 0.000 0.454 56 E N 0.235 120.321 120.200 -0.191 0.000 2.204 56 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 56 E C 1.832 178.405 176.600 -0.045 0.000 0.989 56 E CA 1.015 57.359 56.400 -0.093 0.000 0.824 56 E CB 0.013 29.670 29.700 -0.072 0.000 0.756 56 E HN 0.535 nan 8.360 nan 0.000 0.477 57 A N -0.529 122.264 122.820 -0.044 0.000 2.431 57 A HA 0.248 4.567 4.320 -0.001 0.000 0.239 57 A C 0.242 177.828 177.584 0.003 0.000 1.230 57 A CA -0.336 51.674 52.037 -0.044 0.000 0.928 57 A CB 0.239 19.190 19.000 -0.081 0.000 1.006 57 A HN 0.260 nan 8.150 nan 0.000 0.520 58 c N -0.207 118.439 118.600 0.077 0.000 2.848 58 c HA 0.897 5.466 4.570 -0.001 0.000 0.317 58 c C 0.068 174.270 174.090 0.186 0.000 1.260 58 c CA -0.952 55.493 56.329 0.193 0.000 1.656 58 c CB 1.717 44.384 42.510 0.262 0.000 2.174 58 c HN 0.737 nan 8.230 nan 0.000 0.479 59 R N 0.398 121.033 120.500 0.225 0.000 2.781 59 R HA 0.575 4.915 4.340 -0.001 0.000 0.269 59 R C -0.653 175.709 176.300 0.104 0.000 1.025 59 R CA -0.587 55.586 56.100 0.122 0.000 0.914 59 R CB 0.355 30.697 30.300 0.069 0.000 1.236 59 R HN 0.605 nan 8.270 nan 0.000 0.465 60 N N 0.498 119.232 118.700 0.057 0.000 2.714 60 N HA -0.162 4.577 4.740 -0.001 0.000 0.253 60 N C -1.099 174.454 175.510 0.072 0.000 1.024 60 N CA 1.278 54.357 53.050 0.048 0.000 0.726 60 N CB -0.793 37.711 38.487 0.029 0.000 0.908 60 N HN 0.798 nan 8.380 nan 0.000 0.542 61 T N -1.574 113.036 114.554 0.093 0.000 2.930 61 T HA 0.435 4.784 4.350 -0.001 0.000 0.306 61 T C 0.202 174.949 174.700 0.077 0.000 1.045 61 T CA -0.158 62.011 62.100 0.114 0.000 1.134 61 T CB 1.551 70.522 68.868 0.172 0.000 0.961 61 T HN 0.338 nan 8.240 nan 0.000 0.545 62 Q N 0.588 120.427 119.800 0.066 0.000 2.418 62 Q HA 0.525 4.865 4.340 -0.001 0.000 0.282 62 Q C -1.636 174.395 176.000 0.052 0.000 1.044 62 Q CA -1.156 54.679 55.803 0.053 0.000 0.813 62 Q CB 2.519 31.282 28.738 0.043 0.000 1.428 62 Q HN 0.675 nan 8.270 nan 0.000 0.402 63 L N 1.407 122.664 121.223 0.056 0.000 2.264 63 L HA 0.716 5.056 4.340 -0.001 0.000 0.289 63 L C -1.229 175.674 176.870 0.055 0.000 1.044 63 L CA 0.053 54.933 54.840 0.067 0.000 0.807 63 L CB 1.009 43.118 42.059 0.083 0.000 1.192 63 L HN 0.701 nan 8.230 nan 0.000 0.425 64 A N 4.273 127.123 122.820 0.051 0.000 2.303 64 A HA 0.795 5.114 4.320 -0.001 0.000 0.320 64 A C 0.605 178.214 177.584 0.041 0.000 1.192 64 A CA 0.179 52.240 52.037 0.039 0.000 0.821 64 A CB 0.355 19.372 19.000 0.029 0.000 1.188 64 A HN 1.623 nan 8.150 nan 0.000 0.492 65 G N 1.595 110.415 108.800 0.033 0.000 2.569 65 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.259 65 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.259 65 G C 1.154 176.074 174.900 0.034 0.000 1.263 65 G CA 1.000 46.115 45.100 0.026 0.000 0.928 65 G HN 2.118 nan 8.290 nan 0.000 0.572 66 S N -1.239 114.469 115.700 0.013 0.000 2.503 66 S HA 0.361 4.830 4.470 -0.001 0.000 0.217 66 S C 1.683 176.286 174.600 0.005 0.000 0.999 66 S CA 1.560 59.758 58.200 -0.002 0.000 0.914 66 S CB 0.173 63.336 63.200 -0.061 0.000 0.782 66 S HN 2.252 nan 8.310 nan 0.000 0.520 67 S N -0.652 115.073 115.700 0.042 0.000 2.800 67 S HA 0.287 4.756 4.470 -0.001 0.000 0.266 67 S C -0.410 174.297 174.600 0.179 0.000 1.029 67 S CA -0.572 57.708 58.200 0.134 0.000 1.302 67 S CB 0.124 63.322 63.200 -0.004 0.000 1.212 67 S HN 0.225 nan 8.310 nan 0.000 0.683 68 E N 1.946 122.211 120.200 0.108 0.000 2.227 68 E HA 0.377 4.726 4.350 -0.001 0.000 0.282 68 E C -0.996 175.637 176.600 0.056 0.000 1.015 68 E CA -0.542 55.903 56.400 0.076 0.000 0.823 68 E CB 2.021 31.747 29.700 0.042 0.000 1.081 68 E HN 0.413 nan 8.360 nan 0.000 0.396 69 L N 2.475 123.706 121.223 0.013 0.000 2.265 69 L HA 0.487 4.827 4.340 -0.001 0.000 0.288 69 L C -0.772 176.066 176.870 -0.054 0.000 1.058 69 L CA -0.252 54.567 54.840 -0.034 0.000 0.809 69 L CB 0.917 42.894 42.059 -0.136 0.000 1.179 69 L HN 0.484 nan 8.230 nan 0.000 0.429 70 A N 4.392 127.204 122.820 -0.014 0.000 2.355 70 A HA 1.021 5.341 4.320 -0.001 0.000 0.324 70 A C -0.636 176.962 177.584 0.022 0.000 1.117 70 A CA 0.094 52.129 52.037 -0.005 0.000 0.785 70 A CB 1.384 20.392 19.000 0.014 0.000 1.254 70 A HN 1.381 nan 8.150 nan 0.000 0.453 71 A N 1.252 124.092 122.820 0.033 0.000 2.564 71 A HA 0.728 5.048 4.320 -0.001 0.000 0.291 71 A C -1.301 176.345 177.584 0.103 0.000 1.102 71 A CA -0.635 51.455 52.037 0.087 0.000 0.660 71 A CB 0.813 19.895 19.000 0.136 0.000 1.283 71 A HN 0.734 nan 8.150 nan 0.000 0.430 72 E N -0.119 120.180 120.200 0.165 0.000 2.145 72 E HA 0.542 4.891 4.350 -0.001 0.000 0.270 72 E C -1.318 175.500 176.600 0.363 0.000 0.906 72 E CA -0.362 56.191 56.400 0.255 0.000 0.761 72 E CB 1.603 31.454 29.700 0.252 0.000 1.116 72 E HN 0.599 nan 8.360 nan 0.000 0.408 73 c N 2.579 121.282 118.600 0.172 0.000 2.634 73 c HA 0.390 4.960 4.570 -0.001 0.000 0.313 73 c C -0.108 173.557 174.090 -0.708 0.000 1.198 73 c CA -0.947 55.297 56.329 -0.141 0.000 1.605 73 c CB 1.326 43.796 42.510 -0.067 0.000 2.196 73 c HN 0.730 nan 8.230 nan 0.000 0.486 74 K N 1.846 121.589 120.400 -1.095 0.000 2.312 74 K HA 0.360 4.679 4.320 -0.001 0.000 0.287 74 K C 0.608 176.925 176.600 -0.472 0.000 1.062 74 K CA 0.133 55.722 56.287 -1.164 0.000 0.934 74 K CB 0.686 32.638 32.500 -0.912 0.000 1.027 74 K HN 0.931 nan 8.250 nan 0.000 0.478 75 T N 0.901 115.260 114.554 -0.326 0.000 2.754 75 T HA 0.230 4.579 4.350 -0.001 0.000 0.286 75 T C 1.417 176.044 174.700 -0.121 0.000 0.997 75 T CA -0.171 61.831 62.100 -0.165 0.000 0.982 75 T CB 1.370 70.178 68.868 -0.100 0.000 1.027 75 T HN 0.560 nan 8.240 nan 0.000 0.529 76 A N 0.696 123.470 122.820 -0.077 0.000 1.933 76 A HA 0.173 4.492 4.320 -0.001 0.000 0.218 76 A C 2.604 180.164 177.584 -0.040 0.000 1.175 76 A CA 1.756 53.761 52.037 -0.054 0.000 0.628 76 A CB -1.533 17.445 19.000 -0.037 0.000 0.814 76 A HN 1.262 nan 8.150 nan 0.000 0.444 77 A N -2.215 120.584 122.820 -0.034 0.000 2.121 77 A HA 0.341 4.660 4.320 -0.001 0.000 0.218 77 A C 2.005 179.584 177.584 -0.009 0.000 1.154 77 A CA 1.656 53.683 52.037 -0.017 0.000 0.679 77 A CB -0.708 18.286 19.000 -0.009 0.000 0.795 77 A HN 1.848 nan 8.150 nan 0.000 0.458 78 G N -2.407 106.377 108.800 -0.025 0.000 2.253 78 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.209 78 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.209 78 G C 0.137 175.069 174.900 0.054 0.000 0.997 78 G CA 0.208 45.310 45.100 0.003 0.000 0.640 78 G HN 0.551 nan 8.290 nan 0.000 0.496 79 Q N -0.182 119.645 119.800 0.046 0.000 2.256 79 Q HA 0.754 5.093 4.340 -0.001 0.000 0.232 79 Q C -0.280 175.786 176.000 0.109 0.000 0.965 79 Q CA -0.294 55.590 55.803 0.134 0.000 0.908 79 Q CB 0.682 29.472 28.738 0.087 0.000 1.209 79 Q HN 0.204 nan 8.270 nan 0.000 0.489 80 F N 0.175 120.127 119.950 0.003 0.000 2.399 80 F HA 0.581 5.108 4.527 -0.001 0.000 0.328 80 F C -0.016 175.786 175.800 0.004 0.000 1.084 80 F CA -0.851 57.152 58.000 0.004 0.000 1.053 80 F CB 1.222 40.225 39.000 0.005 0.000 1.209 80 F HN 0.281 nan 8.300 nan 0.000 0.502 81 V N -0.851 119.133 119.914 0.117 0.000 2.962 81 V HA 0.668 4.787 4.120 -0.001 0.000 0.313 81 V C -0.357 175.790 176.094 0.088 0.000 1.099 81 V CA -1.093 61.254 62.300 0.078 0.000 0.971 81 V CB 1.355 33.188 31.823 0.016 0.000 1.028 81 V HN 0.712 nan 8.190 nan 0.000 0.430 82 S N 1.787 117.527 115.700 0.066 0.000 2.528 82 S HA 0.618 5.087 4.470 -0.001 0.000 0.277 82 S C -0.124 174.491 174.600 0.024 0.000 1.297 82 S CA 0.479 58.711 58.200 0.054 0.000 1.052 82 S CB 0.505 63.729 63.200 0.041 0.000 0.917 82 S HN 1.491 nan 8.310 nan 0.000 0.492 83 T N 3.034 117.596 114.554 0.014 0.000 2.864 83 T HA 0.689 5.038 4.350 -0.001 0.000 0.299 83 T C -1.874 172.805 174.700 -0.036 0.000 1.166 83 T CA -0.820 61.269 62.100 -0.019 0.000 1.007 83 T CB 1.181 70.026 68.868 -0.038 0.000 1.219 83 T HN 0.910 nan 8.240 nan 0.000 0.506 84 K N 1.900 122.264 120.400 -0.060 0.000 2.555 84 K HA 0.793 5.112 4.320 -0.001 0.000 0.279 84 K C -1.767 174.767 176.600 -0.110 0.000 0.986 84 K CA -1.052 55.191 56.287 -0.074 0.000 0.880 84 K CB 2.117 34.597 32.500 -0.032 0.000 1.474 84 K HN 0.625 nan 8.250 nan 0.000 0.433 85 I N 0.908 121.399 120.570 -0.131 0.000 2.752 85 I HA 0.269 4.439 4.170 -0.001 0.000 0.295 85 I C -1.728 174.374 176.117 -0.025 0.000 1.219 85 I CA -0.838 60.372 61.300 -0.150 0.000 1.030 85 I CB 2.451 40.200 38.000 -0.419 0.000 1.259 85 I HN 0.776 nan 8.210 nan 0.000 0.423 86 N N 6.886 125.647 118.700 0.103 0.000 2.415 86 N HA 0.266 5.005 4.740 -0.001 0.000 0.246 86 N C 0.696 176.434 175.510 0.379 0.000 1.078 86 N CA -0.020 53.143 53.050 0.188 0.000 0.942 86 N CB 0.833 39.414 38.487 0.156 0.000 1.140 86 N HN 0.678 nan 8.380 nan 0.000 0.501 87 L N 1.690 123.136 121.223 0.372 0.000 2.265 87 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 87 L C 1.082 178.267 176.870 0.526 0.000 1.117 87 L CA 0.741 55.915 54.840 0.555 0.000 0.782 87 L CB -0.121 42.205 42.059 0.446 0.000 0.914 87 L HN 0.420 nan 8.230 nan 0.000 0.441 88 D N 0.150 120.774 120.400 0.375 0.000 2.351 88 D HA -0.156 4.484 4.640 -0.001 0.000 0.216 88 D C 1.594 177.926 176.300 0.053 0.000 0.968 88 D CA 0.782 54.906 54.000 0.205 0.000 0.899 88 D CB -0.089 40.736 40.800 0.042 0.000 0.907 88 D HN 0.328 nan 8.370 nan 0.000 0.514 89 D N -0.596 119.845 120.400 0.069 0.000 2.144 89 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 89 D C 1.386 177.183 176.300 -0.839 0.000 0.984 89 D CA 1.138 54.969 54.000 -0.281 0.000 0.834 89 D CB 0.064 40.807 40.800 -0.094 0.000 0.955 89 D HN 0.468 nan 8.370 nan 0.000 0.465 90 H N -1.817 116.957 119.070 -0.493 0.000 3.650 90 H HA 0.177 4.734 4.556 0.000 0.000 0.260 90 H C 0.053 175.137 175.328 -0.407 0.000 1.194 90 H CA -0.294 55.323 56.048 -0.718 0.000 1.135 90 H CB 1.680 30.596 29.762 -1.411 0.000 1.612 90 H HN -0.010 nan 8.280 nan 0.000 0.703 91 I N 2.228 122.803 120.570 0.008 0.000 2.315 91 I HA 0.449 4.618 4.170 -0.001 0.000 0.291 91 I C 0.644 176.843 176.117 0.137 0.000 1.006 91 I CA -0.375 60.962 61.300 0.061 0.000 1.265 91 I CB 0.872 38.862 38.000 -0.017 0.000 1.387 91 I HN 0.023 nan 8.210 nan 0.000 0.475 92 A N 5.876 128.732 122.820 0.061 0.000 2.350 92 A HA 0.615 4.934 4.320 -0.001 0.000 0.318 92 A C -0.204 177.449 177.584 0.115 0.000 1.132 92 A CA -0.677 51.419 52.037 0.100 0.000 0.811 92 A CB 1.169 20.175 19.000 0.010 0.000 1.313 92 A HN 0.645 nan 8.150 nan 0.000 0.454 93 N N 1.355 120.137 118.700 0.136 0.000 2.500 93 N HA 0.288 5.027 4.740 -0.001 0.000 0.236 93 N C -1.198 174.349 175.510 0.061 0.000 1.022 93 N CA -0.354 52.762 53.050 0.110 0.000 0.935 93 N CB 0.182 38.748 38.487 0.131 0.000 1.147 93 N HN 0.359 nan 8.380 nan 0.000 0.512 94 I N 2.951 123.547 120.570 0.042 0.000 2.307 94 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 94 I C 0.480 176.614 176.117 0.027 0.000 1.054 94 I CA -0.229 61.087 61.300 0.027 0.000 1.218 94 I CB 0.063 38.074 38.000 0.017 0.000 1.398 94 I HN 0.620 nan 8.210 nan 0.000 0.475 95 D N 5.650 126.067 120.400 0.028 0.000 2.686 95 D HA -0.207 4.432 4.640 -0.001 0.000 0.235 95 D C 1.235 177.554 176.300 0.031 0.000 1.160 95 D CA 1.539 55.555 54.000 0.027 0.000 0.645 95 D CB -0.695 40.115 40.800 0.017 0.000 1.039 95 D HN 1.098 nan 8.370 nan 0.000 0.423 96 G N -1.571 107.256 108.800 0.045 0.000 2.175 96 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 96 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 96 G C 0.450 175.374 174.900 0.039 0.000 0.982 96 G CA 0.413 45.543 45.100 0.050 0.000 0.641 96 G HN 0.765 nan 8.290 nan 0.000 0.527 97 T N 1.177 115.750 114.554 0.032 0.000 2.861 97 T HA 0.615 4.965 4.350 -0.001 0.000 0.287 97 T C 0.307 175.019 174.700 0.020 0.000 1.003 97 T CA -0.593 61.519 62.100 0.022 0.000 0.977 97 T CB 1.877 70.754 68.868 0.016 0.000 0.996 97 T HN 0.358 nan 8.240 nan 0.000 0.448 98 L N 3.796 125.020 121.223 0.001 0.000 2.410 98 L HA 0.403 4.742 4.340 -0.001 0.000 0.273 98 L C 0.480 177.348 176.870 -0.003 0.000 1.152 98 L CA -0.007 54.818 54.840 -0.025 0.000 0.855 98 L CB 0.207 42.208 42.059 -0.096 0.000 1.129 98 L HN 0.306 nan 8.230 nan 0.000 0.463 99 K N 2.914 123.320 120.400 0.010 0.000 2.477 99 K HA 0.338 4.657 4.320 -0.001 0.000 0.255 99 K C -1.305 175.337 176.600 0.071 0.000 0.952 99 K CA -0.855 55.458 56.287 0.044 0.000 0.826 99 K CB 2.465 34.983 32.500 0.030 0.000 1.331 99 K HN 0.286 nan 8.250 nan 0.000 0.437 100 Y N 2.013 122.309 120.300 -0.007 0.000 2.320 100 Y HA 0.262 4.812 4.550 -0.000 0.000 0.334 100 Y C 0.075 175.963 175.900 -0.019 0.000 1.055 100 Y CA 0.009 58.102 58.100 -0.010 0.000 1.143 100 Y CB 0.935 39.398 38.460 0.005 0.000 1.193 100 Y HN 0.676 nan 8.280 nan 0.000 0.477 101 E N 0.000 119.778 120.200 -0.704 0.000 2.725 101 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 101 E CA 0.000 56.124 56.400 -0.461 0.000 0.976 101 E CB 0.000 29.575 29.700 -0.209 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440