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 2zcz_1_E DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.705 174.600 0.176 0.000 1.055 7 S CA 0.000 58.275 58.200 0.125 0.000 1.107 7 S CB 0.000 63.281 63.200 0.134 0.000 0.593 8 D N 0.204 120.733 120.400 0.216 0.000 2.467 8 D HA 0.858 5.498 4.640 0.000 0.000 0.245 8 D C -0.937 175.546 176.300 0.305 0.000 1.038 8 D CA -0.180 53.944 54.000 0.207 0.000 1.038 8 D CB 1.601 42.455 40.800 0.089 0.000 1.278 8 D HN 0.440 nan 8.370 nan 0.000 0.564 9 F N -1.515 118.467 119.950 0.052 0.000 2.711 9 F HA 0.723 5.250 4.527 0.000 0.000 0.313 9 F C -1.732 174.018 175.800 -0.083 0.000 1.141 9 F CA -0.938 57.023 58.000 -0.065 0.000 0.941 9 F CB 0.853 39.819 39.000 -0.056 0.000 1.349 9 F HN 0.050 nan 8.300 nan 0.000 0.464 10 V N 1.904 121.813 119.914 -0.007 0.000 2.735 10 V HA 0.648 4.768 4.120 0.000 0.000 0.310 10 V C -0.889 175.259 176.094 0.089 0.000 1.061 10 V CA -0.911 61.338 62.300 -0.085 0.000 0.913 10 V CB 1.903 33.633 31.823 -0.155 0.000 1.005 10 V HN 0.783 nan 8.190 nan 0.000 0.428 11 V N 5.407 125.355 119.914 0.056 0.000 2.435 11 V HA 0.542 4.662 4.120 0.000 0.000 0.290 11 V C -0.491 175.626 176.094 0.039 0.000 1.030 11 V CA -0.459 61.904 62.300 0.104 0.000 0.881 11 V CB 1.656 33.572 31.823 0.154 0.000 0.983 11 V HN 0.578 nan 8.190 nan 0.000 0.445 12 I N 4.659 125.257 120.570 0.047 0.000 2.439 12 I HA 0.469 4.639 4.170 0.000 0.000 0.285 12 I C -0.261 175.897 176.117 0.069 0.000 1.021 12 I CA -0.671 60.650 61.300 0.036 0.000 1.091 12 I CB 1.672 39.674 38.000 0.002 0.000 1.242 12 I HN 0.626 nan 8.210 nan 0.000 0.439 13 K N 4.957 125.429 120.400 0.119 0.000 2.265 13 K HA 0.742 5.062 4.320 0.000 0.000 0.267 13 K C -0.328 176.323 176.600 0.085 0.000 0.994 13 K CA -0.431 55.920 56.287 0.107 0.000 0.860 13 K CB 1.754 34.338 32.500 0.141 0.000 1.099 13 K HN 0.747 nan 8.250 nan 0.000 0.448 14 A N 5.034 127.882 122.820 0.047 0.000 2.450 14 A HA 0.243 4.564 4.320 0.000 0.000 0.255 14 A C 0.505 178.108 177.584 0.032 0.000 1.096 14 A CA -0.337 51.720 52.037 0.033 0.000 0.778 14 A CB 0.031 19.041 19.000 0.016 0.000 1.031 14 A HN 0.935 nan 8.150 nan 0.000 0.494 15 L N 1.332 122.575 121.223 0.034 0.000 2.640 15 L HA 0.226 4.566 4.340 0.000 0.000 0.230 15 L C 0.871 177.749 176.870 0.014 0.000 1.123 15 L CA 0.276 55.131 54.840 0.025 0.000 0.900 15 L CB -0.343 41.739 42.059 0.038 0.000 1.146 15 L HN 0.959 nan 8.230 nan 0.000 0.484 16 E N -1.830 118.377 120.200 0.012 0.000 2.458 16 E HA 0.283 4.633 4.350 0.000 0.000 0.278 16 E C -1.471 175.131 176.600 0.004 0.000 1.004 16 E CA -0.958 55.446 56.400 0.006 0.000 0.823 16 E CB 1.243 30.947 29.700 0.006 0.000 1.396 16 E HN -0.216 nan 8.360 nan 0.000 0.463 17 D N -0.311 120.090 120.400 0.001 0.000 2.362 17 D HA 0.340 4.980 4.640 0.000 0.000 0.242 17 D C 0.899 177.197 176.300 -0.003 0.000 1.132 17 D CA 1.465 55.465 54.000 -0.001 0.000 0.907 17 D CB 1.086 41.885 40.800 -0.002 0.000 1.195 17 D HN 0.852 nan 8.370 nan 0.000 0.429 18 G N 0.107 108.903 108.800 -0.007 0.000 2.143 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 18 G C 0.325 175.216 174.900 -0.015 0.000 0.991 18 G CA 0.131 45.224 45.100 -0.011 0.000 0.689 18 G HN 0.463 nan 8.290 nan 0.000 0.522 19 V N 0.301 120.207 119.914 -0.014 0.000 2.673 19 V HA 0.302 4.422 4.120 0.000 0.000 0.303 19 V C 0.663 176.736 176.094 -0.035 0.000 1.046 19 V CA 0.330 62.618 62.300 -0.019 0.000 1.126 19 V CB 1.126 32.943 31.823 -0.011 0.000 0.934 19 V HN 0.458 nan 8.190 nan 0.000 0.487 20 N N 2.489 121.159 118.700 -0.051 0.000 2.342 20 N HA 0.602 5.342 4.740 0.000 0.000 0.293 20 N C -1.184 174.266 175.510 -0.100 0.000 1.026 20 N CA -0.478 52.523 53.050 -0.080 0.000 0.857 20 N CB 2.192 40.622 38.487 -0.095 0.000 1.256 20 N HN 0.426 nan 8.380 nan 0.000 0.484 21 V N 3.408 123.258 119.914 -0.107 0.000 2.384 21 V HA 0.498 4.618 4.120 0.000 0.000 0.287 21 V C -0.273 175.721 176.094 -0.166 0.000 1.020 21 V CA -0.555 61.675 62.300 -0.115 0.000 0.850 21 V CB 0.819 32.600 31.823 -0.070 0.000 0.987 21 V HN 0.568 nan 8.190 nan 0.000 0.436 22 I N 3.728 124.155 120.570 -0.240 0.000 2.465 22 I HA 0.621 4.791 4.170 0.000 0.000 0.291 22 I C 0.677 176.592 176.117 -0.337 0.000 1.014 22 I CA -0.440 60.640 61.300 -0.366 0.000 1.093 22 I CB 2.084 39.690 38.000 -0.658 0.000 1.267 22 I HN 0.697 nan 8.210 nan 0.000 0.431 23 G N 6.273 114.854 108.800 -0.365 0.000 2.348 23 G HA2 0.648 4.608 3.960 0.000 0.000 0.312 23 G HA3 0.648 4.608 3.960 0.000 0.000 0.312 23 G C -1.041 173.628 174.900 -0.385 0.000 1.126 23 G CA -0.336 44.541 45.100 -0.371 0.000 0.865 23 G HN 0.271 nan 8.290 nan 0.000 0.474 24 L N 1.606 122.819 121.223 -0.015 0.000 2.317 24 L HA 0.439 4.779 4.340 0.000 0.000 0.281 24 L C 1.122 178.196 176.870 0.339 0.000 1.024 24 L CA -0.552 54.405 54.840 0.194 0.000 0.810 24 L CB 1.931 44.108 42.059 0.197 0.000 1.240 24 L HN 0.685 nan 8.230 nan 0.000 0.427 25 T N 0.152 114.935 114.554 0.382 0.000 2.930 25 T HA 0.272 4.622 4.350 0.000 0.000 0.306 25 T C 0.312 175.126 174.700 0.189 0.000 1.045 25 T CA -0.638 61.654 62.100 0.319 0.000 1.134 25 T CB 0.510 69.521 68.868 0.237 0.000 0.961 25 T HN 0.551 nan 8.240 nan 0.000 0.545 26 R N 1.417 121.999 120.500 0.137 0.000 2.490 26 R HA 0.526 4.866 4.340 0.000 0.000 0.280 26 R C 0.723 177.047 176.300 0.041 0.000 1.077 26 R CA 0.867 57.010 56.100 0.071 0.000 1.065 26 R CB -0.235 30.079 30.300 0.025 0.000 1.003 26 R HN 1.179 nan 8.270 nan 0.000 0.470 27 G N 1.170 109.989 108.800 0.030 0.000 2.316 27 G HA2 -0.013 3.947 3.960 0.000 0.000 0.349 27 G HA3 -0.013 3.947 3.960 0.000 0.000 0.349 27 G C 0.058 174.973 174.900 0.025 0.000 1.274 27 G CA -0.183 44.928 45.100 0.018 0.000 1.018 27 G HN 0.688 nan 8.290 nan 0.000 0.486 28 A N -0.906 121.926 122.820 0.019 0.000 1.969 28 A HA 0.222 4.542 4.320 0.000 0.000 0.218 28 A C 0.945 178.544 177.584 0.026 0.000 1.169 28 A CA 2.228 54.276 52.037 0.018 0.000 0.635 28 A CB -0.350 18.658 19.000 0.013 0.000 0.810 28 A HN 0.603 nan 8.150 nan 0.000 0.445 29 D N -0.075 120.346 120.400 0.034 0.000 2.225 29 D HA 0.440 5.080 4.640 0.000 0.000 0.249 29 D C -0.778 175.559 176.300 0.062 0.000 1.052 29 D CA 0.463 54.488 54.000 0.041 0.000 0.909 29 D CB 1.315 42.139 40.800 0.039 0.000 1.186 29 D HN 0.034 nan 8.370 nan 0.000 0.431 30 T N 2.332 116.923 114.554 0.062 0.000 2.864 30 T HA 0.505 4.855 4.350 0.000 0.000 0.299 30 T C 0.018 174.769 174.700 0.085 0.000 1.011 30 T CA -0.905 61.252 62.100 0.094 0.000 0.975 30 T CB 1.109 70.030 68.868 0.087 0.000 0.962 30 T HN 0.395 nan 8.240 nan 0.000 0.448 31 R N 1.175 121.758 120.500 0.139 0.000 2.774 31 R HA 0.681 5.021 4.340 0.000 0.000 0.272 31 R C -1.461 175.023 176.300 0.307 0.000 1.000 31 R CA -1.039 55.126 56.100 0.107 0.000 0.906 31 R CB 0.892 31.231 30.300 0.064 0.000 1.227 31 R HN 0.172 nan 8.270 nan 0.000 0.468 32 F N 2.569 122.543 119.950 0.039 0.000 2.504 32 F HA 0.173 4.700 4.527 -0.000 0.000 0.369 32 F C 1.347 177.171 175.800 0.041 0.000 1.082 32 F CA -0.606 57.389 58.000 -0.008 0.000 1.216 32 F CB 0.524 39.505 39.000 -0.032 0.000 1.108 32 F HN 0.822 nan 8.300 nan 0.000 0.554 33 H N -0.668 118.548 119.070 0.243 0.000 2.874 33 H HA 0.271 4.827 4.556 -0.000 0.000 0.264 33 H C -0.398 175.051 175.328 0.203 0.000 1.007 33 H CA 0.109 56.265 56.048 0.180 0.000 1.207 33 H CB 0.220 30.070 29.762 0.147 0.000 1.487 33 H HN 0.583 nan 8.280 nan 0.000 0.505 34 H N -0.402 118.565 119.070 -0.172 0.000 3.140 34 H HA 0.458 5.014 4.556 -0.000 0.000 0.336 34 H C -1.746 173.488 175.328 -0.156 0.000 1.142 34 H CA -0.607 55.392 56.048 -0.082 0.000 1.308 34 H CB 1.817 31.577 29.762 -0.004 0.000 1.970 34 H HN 0.184 nan 8.280 nan 0.000 0.521 35 S N 3.395 118.702 115.700 -0.655 0.000 2.552 35 S HA 0.404 4.874 4.470 0.000 0.000 0.314 35 S C -1.080 173.151 174.600 -0.615 0.000 1.099 35 S CA -0.688 57.221 58.200 -0.485 0.000 1.070 35 S CB 1.069 64.107 63.200 -0.271 0.000 0.998 35 S HN 0.624 nan 8.310 nan 0.000 0.474 36 E N 3.489 123.502 120.200 -0.310 0.000 2.133 36 E HA 0.356 4.706 4.350 0.000 0.000 0.274 36 E C -0.652 175.901 176.600 -0.079 0.000 0.930 36 E CA -0.525 55.809 56.400 -0.110 0.000 0.770 36 E CB 0.958 30.718 29.700 0.100 0.000 1.104 36 E HN 0.593 nan 8.360 nan 0.000 0.403 37 K N 4.796 125.161 120.400 -0.059 0.000 2.205 37 K HA 0.381 4.701 4.320 0.000 0.000 0.279 37 K C -0.940 175.649 176.600 -0.018 0.000 1.027 37 K CA -0.457 55.805 56.287 -0.042 0.000 0.932 37 K CB 0.509 32.987 32.500 -0.037 0.000 1.032 37 K HN 0.554 nan 8.250 nan 0.000 0.466 38 L N 3.459 124.672 121.223 -0.016 0.000 2.362 38 L HA 0.375 4.715 4.340 0.000 0.000 0.275 38 L C -0.482 176.385 176.870 -0.005 0.000 0.998 38 L CA -1.163 53.673 54.840 -0.006 0.000 0.820 38 L CB 1.897 43.955 42.059 -0.002 0.000 1.270 38 L HN 0.692 nan 8.230 nan 0.000 0.415 39 D N 1.571 121.970 120.400 -0.002 0.000 2.388 39 D HA 0.150 4.790 4.640 0.000 0.000 0.254 39 D C -0.083 176.218 176.300 0.001 0.000 1.111 39 D CA -0.539 53.461 54.000 -0.001 0.000 0.993 39 D CB 1.338 42.137 40.800 -0.002 0.000 1.118 39 D HN 0.289 nan 8.370 nan 0.000 0.502 40 K N 0.050 120.451 120.400 0.001 0.000 2.473 40 K HA 0.068 4.388 4.320 0.000 0.000 0.277 40 K C 0.861 177.462 176.600 0.001 0.000 1.052 40 K CA 1.046 57.334 56.287 0.002 0.000 1.114 40 K CB -0.168 32.332 32.500 0.000 0.000 0.869 40 K HN 0.647 nan 8.250 nan 0.000 0.481 41 G N 3.021 111.823 108.800 0.003 0.000 2.225 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 41 G C -0.222 174.681 174.900 0.004 0.000 0.988 41 G CA 0.226 45.326 45.100 0.000 0.000 0.625 41 G HN 0.695 nan 8.290 nan 0.000 0.527 42 E N -0.017 120.187 120.200 0.007 0.000 2.383 42 E HA 0.480 4.830 4.350 0.000 0.000 0.264 42 E C -0.118 176.493 176.600 0.017 0.000 1.050 42 E CA -0.189 56.217 56.400 0.009 0.000 0.896 42 E CB 1.897 31.601 29.700 0.006 0.000 0.982 42 E HN 0.150 nan 8.360 nan 0.000 0.424 43 V N 3.447 123.371 119.914 0.017 0.000 2.604 43 V HA 0.349 4.469 4.120 0.000 0.000 0.305 43 V C -0.778 175.327 176.094 0.019 0.000 1.043 43 V CA -0.858 61.458 62.300 0.028 0.000 0.888 43 V CB 1.647 33.489 31.823 0.033 0.000 0.995 43 V HN 0.422 nan 8.190 nan 0.000 0.429 44 L N 5.851 127.087 121.223 0.022 0.000 2.362 44 L HA 0.725 5.065 4.340 0.000 0.000 0.275 44 L C -0.984 175.897 176.870 0.019 0.000 0.998 44 L CA -0.008 54.838 54.840 0.010 0.000 0.820 44 L CB 1.630 43.691 42.059 0.004 0.000 1.270 44 L HN 0.571 nan 8.230 nan 0.000 0.415 45 I N 5.380 125.953 120.570 0.005 0.000 2.390 45 I HA 0.716 4.886 4.170 0.000 0.000 0.283 45 I C -0.206 175.904 176.117 -0.011 0.000 1.016 45 I CA -0.126 61.187 61.300 0.021 0.000 1.151 45 I CB 1.614 39.582 38.000 -0.053 0.000 1.293 45 I HN 0.704 nan 8.210 nan 0.000 0.458 46 A N 6.033 128.865 122.820 0.020 0.000 2.343 46 A HA 0.691 5.011 4.320 0.000 0.000 0.308 46 A C -0.510 177.043 177.584 -0.052 0.000 1.092 46 A CA -0.620 51.392 52.037 -0.042 0.000 0.751 46 A CB 0.929 19.879 19.000 -0.083 0.000 1.203 46 A HN 0.653 nan 8.150 nan 0.000 0.452 47 Q N 0.666 120.444 119.800 -0.037 0.000 2.312 47 Q HA 0.440 4.780 4.340 0.000 0.000 0.236 47 Q C -1.147 174.771 176.000 -0.136 0.000 0.965 47 Q CA -0.157 55.644 55.803 -0.003 0.000 0.894 47 Q CB 0.972 29.749 28.738 0.064 0.000 1.225 47 Q HN 0.657 nan 8.270 nan 0.000 0.478 48 F N 0.876 120.880 119.950 0.091 0.000 2.429 48 F HA 0.237 4.764 4.527 0.000 0.000 0.348 48 F C 0.980 176.819 175.800 0.065 0.000 1.109 48 F CA 0.089 58.130 58.000 0.068 0.000 1.232 48 F CB 1.038 40.064 39.000 0.044 0.000 1.157 48 F HN 0.494 nan 8.300 nan 0.000 0.564 49 T N -1.885 112.823 114.554 0.256 0.000 2.696 49 T HA 0.244 4.594 4.350 0.000 0.000 0.291 49 T C 0.717 175.475 174.700 0.097 0.000 1.095 49 T CA -0.718 61.474 62.100 0.154 0.000 1.026 49 T CB 1.325 70.278 68.868 0.142 0.000 1.390 49 T HN 0.657 nan 8.240 nan 0.000 0.513 50 E N -0.304 119.912 120.200 0.027 0.000 2.219 50 E HA -0.254 4.096 4.350 0.000 0.000 0.198 50 E C 1.085 177.503 176.600 -0.303 0.000 0.998 50 E CA 1.702 58.017 56.400 -0.143 0.000 0.818 50 E CB -0.180 29.395 29.700 -0.208 0.000 0.741 50 E HN 0.771 nan 8.360 nan 0.000 0.477 51 H N -1.599 117.476 119.070 0.009 0.000 2.750 51 H HA 0.240 4.796 4.556 0.000 0.000 0.263 51 H C -0.403 174.944 175.328 0.033 0.000 0.964 51 H CA 0.641 56.658 56.048 -0.050 0.000 1.205 51 H CB 1.200 30.852 29.762 -0.184 0.000 1.454 51 H HN -0.107 nan 8.280 nan 0.000 0.503 52 T N -0.048 114.644 114.554 0.230 0.000 2.847 52 T HA 0.226 4.576 4.350 0.000 0.000 0.291 52 T C 0.430 175.346 174.700 0.359 0.000 0.998 52 T CA -0.445 61.861 62.100 0.343 0.000 0.967 52 T CB 1.374 70.451 68.868 0.348 0.000 0.954 52 T HN 0.282 nan 8.240 nan 0.000 0.441 53 S N 0.954 116.846 115.700 0.320 0.000 2.603 53 S HA 0.659 5.129 4.470 0.000 0.000 0.232 53 S C 0.464 175.227 174.600 0.272 0.000 1.016 53 S CA -0.326 58.029 58.200 0.258 0.000 0.976 53 S CB 0.561 63.818 63.200 0.094 0.000 0.921 53 S HN 0.856 nan 8.310 nan 0.000 0.516 54 A N 0.915 123.952 122.820 0.361 0.000 2.549 54 A HA 0.807 5.127 4.320 0.000 0.000 0.297 54 A C -1.417 176.312 177.584 0.243 0.000 1.061 54 A CA -0.740 51.502 52.037 0.342 0.000 0.690 54 A CB 1.111 20.218 19.000 0.178 0.000 1.287 54 A HN 0.377 nan 8.150 nan 0.000 0.402 55 I N 1.243 121.919 120.570 0.177 0.000 2.466 55 I HA 0.429 4.599 4.170 0.000 0.000 0.289 55 I C -0.205 175.890 176.117 -0.036 0.000 1.026 55 I CA -0.454 60.841 61.300 -0.008 0.000 1.078 55 I CB 2.237 40.162 38.000 -0.126 0.000 1.249 55 I HN 0.680 nan 8.210 nan 0.000 0.429 56 K N 5.416 125.739 120.400 -0.127 0.000 2.207 56 K HA 0.775 5.095 4.320 0.000 0.000 0.255 56 K C -1.530 174.986 176.600 -0.141 0.000 0.941 56 K CA -0.566 55.641 56.287 -0.133 0.000 0.825 56 K CB 2.020 34.387 32.500 -0.221 0.000 1.119 56 K HN 0.398 nan 8.250 nan 0.000 0.430 57 V N 4.414 124.274 119.914 -0.090 0.000 2.531 57 V HA 0.491 4.611 4.120 0.000 0.000 0.301 57 V C -0.724 175.336 176.094 -0.057 0.000 1.034 57 V CA -0.927 61.327 62.300 -0.076 0.000 0.865 57 V CB 1.582 33.373 31.823 -0.053 0.000 0.995 57 V HN 0.785 nan 8.190 nan 0.000 0.424 58 R N 2.707 123.173 120.500 -0.057 0.000 2.494 58 R HA 0.826 5.166 4.340 0.000 0.000 0.305 58 R C 0.208 176.493 176.300 -0.024 0.000 0.959 58 R CA -0.201 55.879 56.100 -0.035 0.000 0.864 58 R CB 2.062 32.341 30.300 -0.035 0.000 1.159 58 R HN 1.205 nan 8.270 nan 0.000 0.446 59 G N 1.705 110.498 108.800 -0.012 0.000 2.555 59 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 59 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 59 G C -1.233 173.668 174.900 0.001 0.000 1.275 59 G CA -1.006 44.091 45.100 -0.005 0.000 0.871 59 G HN 0.525 nan 8.290 nan 0.000 0.603 60 K N 0.318 120.723 120.400 0.008 0.000 2.378 60 K HA 0.587 4.907 4.320 0.000 0.000 0.288 60 K C 0.310 176.928 176.600 0.029 0.000 1.057 60 K CA 0.477 56.776 56.287 0.019 0.000 0.971 60 K CB 0.117 32.629 32.500 0.019 0.000 0.975 60 K HN 1.562 nan 8.250 nan 0.000 0.475 61 A N 4.377 127.221 122.820 0.039 0.000 2.549 61 A HA 0.310 4.630 4.320 0.000 0.000 0.297 61 A C -2.137 175.505 177.584 0.097 0.000 1.061 61 A CA -0.751 51.321 52.037 0.059 0.000 0.690 61 A CB 0.853 19.869 19.000 0.026 0.000 1.287 61 A HN 0.739 nan 8.150 nan 0.000 0.402 62 Y N 1.924 122.222 120.300 -0.003 0.000 2.335 62 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 62 Y C -0.837 175.062 175.900 -0.000 0.000 0.987 62 Y CA -0.583 57.517 58.100 0.000 0.000 1.140 62 Y CB 0.769 39.230 38.460 0.002 0.000 1.173 62 Y HN 0.537 nan 8.280 nan 0.000 0.486 63 I N 6.300 126.595 120.570 -0.458 0.000 2.465 63 I HA 0.358 4.528 4.170 0.000 0.000 0.291 63 I C -1.003 174.849 176.117 -0.442 0.000 1.014 63 I CA -0.780 60.337 61.300 -0.305 0.000 1.093 63 I CB 2.098 39.997 38.000 -0.168 0.000 1.267 63 I HN 0.552 nan 8.210 nan 0.000 0.431 64 Q N 4.211 123.855 119.800 -0.260 0.000 2.337 64 Q HA 0.643 4.983 4.340 0.000 0.000 0.266 64 Q C -0.590 175.305 176.000 -0.176 0.000 1.023 64 Q CA -0.794 54.885 55.803 -0.207 0.000 0.829 64 Q CB 2.835 31.518 28.738 -0.092 0.000 1.306 64 Q HN 0.775 nan 8.270 nan 0.000 0.449 65 T N -2.602 111.839 114.554 -0.189 0.000 2.804 65 T HA 0.370 4.720 4.350 0.000 0.000 0.290 65 T C 0.669 175.212 174.700 -0.262 0.000 1.099 65 T CA -0.901 61.044 62.100 -0.259 0.000 1.011 65 T CB 1.460 70.183 68.868 -0.241 0.000 1.291 65 T HN 0.608 nan 8.240 nan 0.000 0.523 66 R N -0.502 119.788 120.500 -0.351 0.000 2.170 66 R HA -0.154 4.186 4.340 0.000 0.000 0.242 66 R C 1.469 177.706 176.300 -0.105 0.000 1.145 66 R CA 1.597 57.544 56.100 -0.255 0.000 0.984 66 R CB -0.456 29.668 30.300 -0.294 0.000 0.869 66 R HN 0.642 nan 8.270 nan 0.000 0.455 67 H N -1.522 117.507 119.070 -0.069 0.000 2.548 67 H HA 0.256 4.812 4.556 0.000 0.000 0.265 67 H C 1.186 176.483 175.328 -0.052 0.000 0.969 67 H CA 0.851 56.868 56.048 -0.051 0.000 1.155 67 H CB 0.524 30.261 29.762 -0.043 0.000 1.394 67 H HN 0.461 nan 8.280 nan 0.000 0.570 68 G N -0.475 108.338 108.800 0.022 0.000 2.265 68 G HA2 -0.086 3.874 3.960 0.000 0.000 0.246 68 G HA3 -0.086 3.874 3.960 0.000 0.000 0.246 68 G C -1.388 173.472 174.900 -0.067 0.000 1.299 68 G CA -0.329 44.765 45.100 -0.010 0.000 1.117 68 G HN 0.123 nan 8.290 nan 0.000 0.485 69 V N 0.863 120.729 119.914 -0.080 0.000 2.547 69 V HA 0.725 4.845 4.120 0.000 0.000 0.299 69 V C 0.239 176.241 176.094 -0.155 0.000 1.040 69 V CA -0.414 61.772 62.300 -0.190 0.000 0.913 69 V CB 1.373 33.105 31.823 -0.152 0.000 0.992 69 V HN 0.862 nan 8.190 nan 0.000 0.449 70 I N 2.038 122.473 120.570 -0.225 0.000 2.468 70 I HA 0.622 4.792 4.170 0.000 0.000 0.284 70 I C -0.390 175.623 176.117 -0.173 0.000 1.038 70 I CA -0.510 60.709 61.300 -0.136 0.000 1.083 70 I CB 1.596 39.544 38.000 -0.088 0.000 1.223 70 I HN 0.627 nan 8.210 nan 0.000 0.443 71 E N 4.686 124.854 120.200 -0.053 0.000 2.222 71 E HA 0.454 4.804 4.350 0.000 0.000 0.272 71 E C 0.013 176.660 176.600 0.078 0.000 0.982 71 E CA -0.517 55.938 56.400 0.092 0.000 0.842 71 E CB 1.375 31.227 29.700 0.253 0.000 1.144 71 E HN 0.865 nan 8.360 nan 0.000 0.397 72 S N 3.173 118.938 115.700 0.107 0.000 3.407 72 S HA -0.151 4.319 4.470 0.000 0.000 0.394 72 S C -0.704 173.918 174.600 0.036 0.000 0.801 72 S CA 0.691 58.931 58.200 0.067 0.000 1.347 72 S CB -0.819 62.415 63.200 0.058 0.000 1.257 72 S HN 0.549 nan 8.310 nan 0.000 0.618 73 E N 2.854 123.070 120.200 0.026 0.000 2.360 73 E HA 0.478 4.828 4.350 0.000 0.000 0.253 73 E C 1.504 178.110 176.600 0.010 0.000 1.189 73 E CA 0.374 56.781 56.400 0.011 0.000 1.252 73 E CB 0.102 29.802 29.700 0.000 0.000 1.408 73 E HN 1.235 nan 8.360 nan 0.000 0.464 74 G N 0.000 108.807 108.800 0.012 0.000 0.000 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 74 G CA 0.000 45.106 45.100 0.010 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000