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 1ztg_1_B DATA FIRST_RESID 12 DATA SEQUENCE GILTIRLLMH GKEVGSIIGK KGESVKRIRE ESGARINISE GNCPERIITL DATA SEQUENCE TGPTNAIFKA FAMIIDKLEE DINS 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.000 12 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 12 G C 0.000 174.881 174.900 -0.032 0.000 0.000 12 G CA 0.000 45.072 45.100 -0.047 0.000 0.000 13 I N 0.238 120.794 120.570 -0.023 0.000 2.396 13 I HA 0.594 4.764 4.170 -0.001 0.000 0.292 13 I C 0.155 176.264 176.117 -0.014 0.000 0.999 13 I CA -0.455 60.833 61.300 -0.019 0.000 1.310 13 I CB 1.523 39.515 38.000 -0.013 0.000 1.404 13 I HN 0.313 nan 8.210 nan 0.000 0.496 14 L N 4.644 125.860 121.223 -0.011 0.000 2.370 14 L HA 0.593 4.932 4.340 -0.001 0.000 0.266 14 L C -0.602 176.271 176.870 0.005 0.000 1.002 14 L CA -0.535 54.303 54.840 -0.004 0.000 0.818 14 L CB 2.430 44.486 42.059 -0.005 0.000 1.325 14 L HN 0.506 nan 8.230 nan 0.000 0.418 15 T N 3.134 117.691 114.554 0.006 0.000 2.770 15 T HA 0.551 4.900 4.350 -0.001 0.000 0.283 15 T C -0.813 173.894 174.700 0.012 0.000 0.988 15 T CA -0.228 61.879 62.100 0.011 0.000 0.957 15 T CB 1.428 70.301 68.868 0.008 0.000 0.930 15 T HN 0.241 nan 8.240 nan 0.000 0.443 16 I N 3.498 124.080 120.570 0.020 0.000 2.465 16 I HA 0.606 4.776 4.170 -0.001 0.000 0.291 16 I C -1.067 175.068 176.117 0.030 0.000 1.014 16 I CA -1.069 60.242 61.300 0.019 0.000 1.093 16 I CB 1.397 39.403 38.000 0.011 0.000 1.267 16 I HN 0.401 nan 8.210 nan 0.000 0.431 17 R N 7.119 127.633 120.500 0.024 0.000 2.393 17 R HA 0.694 5.033 4.340 -0.001 0.000 0.310 17 R C -1.327 174.993 176.300 0.034 0.000 0.968 17 R CA -0.481 55.635 56.100 0.027 0.000 0.867 17 R CB 1.055 31.364 30.300 0.014 0.000 1.124 17 R HN 0.533 nan 8.270 nan 0.000 0.450 18 L N 3.462 124.712 121.223 0.044 0.000 2.287 18 L HA 0.433 4.772 4.340 -0.001 0.000 0.287 18 L C -0.464 176.412 176.870 0.010 0.000 1.022 18 L CA -1.206 53.664 54.840 0.049 0.000 0.814 18 L CB 1.033 43.143 42.059 0.085 0.000 1.217 18 L HN 0.308 nan 8.230 nan 0.000 0.420 19 L N 5.214 126.431 121.223 -0.010 0.000 2.410 19 L HA 0.400 4.739 4.340 -0.001 0.000 0.273 19 L C -0.237 176.575 176.870 -0.096 0.000 1.152 19 L CA 0.932 55.739 54.840 -0.056 0.000 0.855 19 L CB 0.371 42.389 42.059 -0.069 0.000 1.129 19 L HN 0.523 nan 8.230 nan 0.000 0.463 20 M N 4.299 123.821 119.600 -0.130 0.000 2.371 20 M HA 0.321 4.801 4.480 -0.001 0.000 0.287 20 M C -0.518 175.680 176.300 -0.169 0.000 1.149 20 M CA -0.635 54.580 55.300 -0.141 0.000 0.929 20 M CB 1.803 34.377 32.600 -0.044 0.000 1.683 20 M HN 0.509 nan 8.290 nan 0.000 0.470 21 H N 0.713 119.783 119.070 0.001 0.000 2.703 21 H HA 0.150 4.706 4.556 -0.000 0.000 0.377 21 H C 1.213 176.540 175.328 -0.002 0.000 1.392 21 H CA 1.087 57.135 56.048 -0.001 0.000 1.458 21 H CB 0.452 30.212 29.762 -0.003 0.000 1.529 21 H HN 0.931 nan 8.280 nan 0.000 0.619 22 G N 0.365 109.252 108.800 0.144 0.000 2.484 22 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.215 22 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.215 22 G C 1.609 176.545 174.900 0.060 0.000 1.219 22 G CA 0.898 46.042 45.100 0.072 0.000 0.791 22 G HN 0.601 nan 8.290 nan 0.000 0.550 23 K N 0.583 121.016 120.400 0.056 0.000 2.077 23 K HA -0.227 4.092 4.320 -0.001 0.000 0.213 23 K C 2.325 178.946 176.600 0.036 0.000 1.051 23 K CA 2.008 58.313 56.287 0.030 0.000 0.929 23 K CB -0.366 32.137 32.500 0.004 0.000 0.715 23 K HN 0.459 nan 8.250 nan 0.000 0.451 24 E N -0.098 120.144 120.200 0.069 0.000 2.086 24 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 24 E C 2.028 178.645 176.600 0.028 0.000 1.012 24 E CA 1.822 58.256 56.400 0.057 0.000 0.812 24 E CB -0.024 29.734 29.700 0.097 0.000 0.743 24 E HN 0.181 nan 8.360 nan 0.000 0.453 25 V N 0.322 120.254 119.914 0.030 0.000 2.379 25 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 25 V C 2.324 178.423 176.094 0.010 0.000 1.044 25 V CA 1.807 64.115 62.300 0.015 0.000 1.036 25 V CB -0.833 30.999 31.823 0.015 0.000 0.664 25 V HN 0.428 nan 8.190 nan 0.000 0.453 26 G N -0.937 107.870 108.800 0.012 0.000 2.503 26 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.221 26 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.221 26 G C 1.920 176.821 174.900 0.003 0.000 1.131 26 G CA 1.459 46.564 45.100 0.007 0.000 0.756 26 G HN 0.479 nan 8.290 nan 0.000 0.572 27 S N 0.098 115.799 115.700 0.002 0.000 2.353 27 S HA -0.093 4.377 4.470 -0.001 0.000 0.222 27 S C 2.396 176.991 174.600 -0.007 0.000 1.035 27 S CA 1.311 59.509 58.200 -0.005 0.000 1.025 27 S CB -0.271 62.924 63.200 -0.007 0.000 0.902 27 S HN 0.395 nan 8.310 nan 0.000 0.440 28 I N 0.682 121.247 120.570 -0.008 0.000 2.315 28 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 28 I C 2.073 178.188 176.117 -0.004 0.000 1.117 28 I CA 1.032 62.326 61.300 -0.010 0.000 1.404 28 I CB -0.296 37.698 38.000 -0.010 0.000 1.071 28 I HN 0.319 nan 8.210 nan 0.000 0.419 29 I N 0.341 120.910 120.570 -0.001 0.000 2.202 29 I HA -0.051 4.119 4.170 -0.001 0.000 0.242 29 I C 1.301 177.418 176.117 0.000 0.000 1.091 29 I CA 0.859 62.160 61.300 0.001 0.000 1.368 29 I CB -0.769 37.233 38.000 0.003 0.000 1.058 29 I HN 0.393 nan 8.210 nan 0.000 0.410 30 G N 1.543 110.342 108.800 -0.001 0.000 2.819 30 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.682 30 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.682 30 G C -0.394 174.506 174.900 -0.000 0.000 1.481 30 G CA -0.873 44.226 45.100 -0.001 0.000 0.904 30 G HN 0.185 nan 8.290 nan 0.000 0.563 31 K N 1.254 121.653 120.400 -0.001 0.000 2.543 31 K HA -0.036 4.284 4.320 -0.001 0.000 0.279 31 K C 1.232 177.833 176.600 0.001 0.000 1.001 31 K CA 1.141 57.428 56.287 -0.000 0.000 1.088 31 K CB 0.230 32.729 32.500 -0.001 0.000 0.863 31 K HN 0.767 nan 8.250 nan 0.000 0.488 32 K N 0.641 121.042 120.400 0.001 0.000 3.495 32 K HA -0.254 4.065 4.320 -0.001 0.000 0.315 32 K C 0.849 177.450 176.600 0.002 0.000 1.301 32 K CA 1.304 57.592 56.287 0.001 0.000 0.985 32 K CB -1.628 30.873 32.500 0.001 0.000 1.244 32 K HN 1.156 nan 8.250 nan 0.000 0.433 33 G N 0.821 109.622 108.800 0.002 0.000 2.176 33 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.253 33 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.253 33 G C 0.638 175.540 174.900 0.003 0.000 0.979 33 G CA 1.006 46.108 45.100 0.003 0.000 0.641 33 G HN 0.506 nan 8.290 nan 0.000 0.530 34 E N 1.165 121.367 120.200 0.002 0.000 2.153 34 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 34 E C 2.083 178.684 176.600 0.002 0.000 0.988 34 E CA 1.914 58.315 56.400 0.002 0.000 0.811 34 E CB -0.610 29.091 29.700 0.001 0.000 0.746 34 E HN 0.438 nan 8.360 nan 0.000 0.466 35 S N 0.584 116.284 115.700 0.001 0.000 2.349 35 S HA -0.124 4.346 4.470 -0.001 0.000 0.216 35 S C 2.224 176.826 174.600 0.002 0.000 1.033 35 S CA 1.833 60.033 58.200 -0.000 0.000 1.021 35 S CB -0.444 62.755 63.200 -0.003 0.000 0.968 35 S HN 0.322 nan 8.310 nan 0.000 0.426 36 V N 2.949 122.865 119.914 0.003 0.000 2.380 36 V HA -0.271 3.849 4.120 -0.001 0.000 0.251 36 V C 2.327 178.426 176.094 0.008 0.000 1.063 36 V CA 2.171 64.475 62.300 0.007 0.000 1.055 36 V CB -1.064 30.764 31.823 0.007 0.000 0.657 36 V HN 0.475 nan 8.190 nan 0.000 0.455 37 K N 0.921 121.325 120.400 0.006 0.000 2.052 37 K HA -0.298 4.022 4.320 -0.001 0.000 0.215 37 K C 2.424 179.028 176.600 0.008 0.000 1.053 37 K CA 2.477 58.768 56.287 0.007 0.000 0.934 37 K CB -0.260 32.243 32.500 0.005 0.000 0.717 37 K HN 0.531 nan 8.250 nan 0.000 0.450 38 R N 0.387 120.891 120.500 0.007 0.000 2.073 38 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 38 R C 2.573 178.880 176.300 0.012 0.000 1.134 38 R CA 1.732 57.837 56.100 0.008 0.000 0.952 38 R CB -0.714 29.589 30.300 0.006 0.000 0.850 38 R HN 0.333 nan 8.270 nan 0.000 0.433 39 I N 1.036 121.613 120.570 0.012 0.000 2.335 39 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 39 I C 2.532 178.663 176.117 0.023 0.000 1.129 39 I CA 1.401 62.712 61.300 0.018 0.000 1.402 39 I CB -0.361 37.649 38.000 0.016 0.000 1.069 39 I HN 0.182 nan 8.210 nan 0.000 0.424 40 R N 0.761 121.272 120.500 0.019 0.000 2.075 40 R HA -0.086 4.253 4.340 -0.001 0.000 0.226 40 R C 2.148 178.458 176.300 0.017 0.000 1.114 40 R CA 1.072 57.184 56.100 0.019 0.000 0.972 40 R CB -0.252 30.057 30.300 0.015 0.000 0.869 40 R HN 0.431 nan 8.270 nan 0.000 0.437 41 E N 0.767 120.976 120.200 0.014 0.000 2.077 41 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 41 E C 1.787 178.396 176.600 0.015 0.000 0.989 41 E CA 1.083 57.491 56.400 0.012 0.000 0.800 41 E CB 0.110 29.816 29.700 0.010 0.000 0.746 41 E HN 0.370 nan 8.360 nan 0.000 0.452 42 E N -0.120 120.090 120.200 0.017 0.000 2.318 42 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 42 E C 2.058 178.675 176.600 0.028 0.000 0.998 42 E CA 0.681 57.094 56.400 0.020 0.000 0.859 42 E CB 0.339 30.050 29.700 0.019 0.000 0.812 42 E HN 0.110 nan 8.360 nan 0.000 0.492 43 S N -0.495 115.224 115.700 0.033 0.000 2.460 43 S HA 0.111 4.580 4.470 -0.001 0.000 0.226 43 S C 1.476 176.096 174.600 0.033 0.000 1.057 43 S CA 0.822 59.048 58.200 0.043 0.000 0.948 43 S CB 0.406 63.641 63.200 0.058 0.000 0.822 43 S HN 0.220 nan 8.310 nan 0.000 0.512 44 G N 1.155 109.970 108.800 0.025 0.000 2.341 44 G HA2 0.219 4.179 3.960 -0.001 0.000 0.278 44 G HA3 0.219 4.179 3.960 -0.001 0.000 0.278 44 G C -0.074 174.837 174.900 0.018 0.000 1.111 44 G CA 0.079 45.190 45.100 0.018 0.000 0.982 44 G HN 1.378 nan 8.290 nan 0.000 0.502 45 A N -0.319 122.515 122.820 0.024 0.000 2.475 45 A HA 0.880 5.199 4.320 -0.001 0.000 0.301 45 A C 0.187 177.785 177.584 0.024 0.000 1.059 45 A CA -0.814 51.238 52.037 0.026 0.000 0.710 45 A CB 1.097 20.122 19.000 0.041 0.000 1.288 45 A HN 0.555 nan 8.150 nan 0.000 0.408 46 R N 0.982 121.494 120.500 0.020 0.000 2.413 46 R HA 0.304 4.643 4.340 -0.001 0.000 0.333 46 R C -0.891 175.423 176.300 0.024 0.000 1.074 46 R CA 0.615 56.726 56.100 0.018 0.000 0.982 46 R CB -0.567 29.741 30.300 0.014 0.000 0.981 46 R HN 0.569 nan 8.270 nan 0.000 0.452 47 I N 2.846 123.430 120.570 0.024 0.000 2.354 47 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 47 I C -0.148 175.982 176.117 0.021 0.000 0.989 47 I CA -0.637 60.679 61.300 0.027 0.000 1.188 47 I CB 1.630 39.648 38.000 0.030 0.000 1.342 47 I HN 0.527 nan 8.210 nan 0.000 0.457 48 N N 7.157 125.870 118.700 0.021 0.000 2.249 48 N HA 0.671 5.411 4.740 -0.001 0.000 0.296 48 N C -1.571 173.948 175.510 0.015 0.000 1.051 48 N CA -0.487 52.573 53.050 0.016 0.000 0.815 48 N CB 1.659 40.154 38.487 0.014 0.000 1.487 48 N HN 0.445 nan 8.380 nan 0.000 0.475 49 I N 1.715 122.292 120.570 0.012 0.000 2.447 49 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 49 I C -0.019 176.102 176.117 0.007 0.000 1.023 49 I CA -0.995 60.311 61.300 0.010 0.000 1.083 49 I CB 1.995 40.000 38.000 0.009 0.000 1.245 49 I HN 0.596 nan 8.210 nan 0.000 0.434 50 S N 4.969 120.673 115.700 0.006 0.000 2.549 50 S HA 0.217 4.686 4.470 -0.001 0.000 0.286 50 S C 0.036 174.639 174.600 0.005 0.000 1.314 50 S CA -0.635 57.568 58.200 0.005 0.000 1.062 50 S CB 0.823 64.025 63.200 0.003 0.000 0.865 50 S HN 0.685 nan 8.310 nan 0.000 0.498 51 E N 2.139 122.342 120.200 0.005 0.000 2.700 51 E HA 0.626 4.975 4.350 -0.001 0.000 0.253 51 E C 0.430 177.033 176.600 0.006 0.000 1.175 51 E CA -0.518 55.886 56.400 0.006 0.000 1.010 51 E CB 0.100 29.803 29.700 0.005 0.000 1.284 51 E HN 1.565 nan 8.360 nan 0.000 0.557 52 G N 0.616 109.420 108.800 0.006 0.000 2.862 52 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 52 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 52 G C -0.596 174.309 174.900 0.008 0.000 1.134 52 G CA -0.261 44.843 45.100 0.007 0.000 0.791 52 G HN 0.479 nan 8.290 nan 0.000 0.592 53 N N 0.434 119.139 118.700 0.009 0.000 3.167 53 N HA 0.154 4.894 4.740 -0.001 0.000 0.318 53 N C 0.806 176.324 175.510 0.014 0.000 1.268 53 N CA 0.503 53.560 53.050 0.011 0.000 1.197 53 N CB -0.621 37.872 38.487 0.010 0.000 1.464 53 N HN 0.715 nan 8.380 nan 0.000 0.555 54 C N 0.792 120.100 119.300 0.014 0.000 2.605 54 C HA 0.187 4.646 4.460 -0.001 0.000 0.404 54 C C 0.009 175.014 174.990 0.025 0.000 1.284 54 C CA -1.212 57.815 59.018 0.016 0.000 2.199 54 C CB 1.038 28.785 27.740 0.011 0.000 2.647 54 C HN 0.432 nan 8.230 nan 0.000 0.604 55 P HA -0.068 nan 4.420 nan 0.000 0.218 55 P C 0.121 177.456 177.300 0.059 0.000 1.149 55 P CA 1.603 64.735 63.100 0.054 0.000 0.817 55 P CB 0.249 31.981 31.700 0.054 0.000 0.785 56 E N 0.497 120.710 120.200 0.022 0.000 2.176 56 E HA 0.344 4.694 4.350 -0.001 0.000 0.267 56 E C 0.315 176.906 176.600 -0.015 0.000 0.893 56 E CA -0.487 55.904 56.400 -0.015 0.000 0.761 56 E CB 2.038 31.720 29.700 -0.030 0.000 1.133 56 E HN 0.108 nan 8.360 nan 0.000 0.409 57 R N 1.925 122.411 120.500 -0.024 0.000 2.923 57 R HA 0.638 4.977 4.340 -0.001 0.000 0.252 57 R C -0.013 176.275 176.300 -0.020 0.000 1.130 57 R CA -1.005 55.086 56.100 -0.014 0.000 1.043 57 R CB 1.406 31.704 30.300 -0.003 0.000 1.205 57 R HN 0.423 nan 8.270 nan 0.000 0.495 58 I N 2.511 123.076 120.570 -0.008 0.000 2.468 58 I HA 0.356 4.525 4.170 -0.001 0.000 0.284 58 I C -0.349 175.772 176.117 0.006 0.000 1.038 58 I CA -0.630 60.668 61.300 -0.003 0.000 1.083 58 I CB 1.484 39.483 38.000 -0.001 0.000 1.223 58 I HN 0.433 nan 8.210 nan 0.000 0.443 59 I N 5.612 126.189 120.570 0.012 0.000 2.304 59 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 59 I C 0.358 176.494 176.117 0.032 0.000 1.018 59 I CA 0.123 61.436 61.300 0.022 0.000 1.260 59 I CB 1.269 39.284 38.000 0.025 0.000 1.390 59 I HN 0.472 nan 8.210 nan 0.000 0.475 60 T N 7.488 122.059 114.554 0.028 0.000 2.771 60 T HA 0.626 4.976 4.350 -0.001 0.000 0.281 60 T C -0.206 174.516 174.700 0.037 0.000 0.982 60 T CA -0.521 61.597 62.100 0.030 0.000 0.978 60 T CB 0.831 69.711 68.868 0.020 0.000 0.930 60 T HN 0.261 nan 8.240 nan 0.000 0.447 61 L N 3.158 124.408 121.223 0.045 0.000 2.333 61 L HA 0.639 4.978 4.340 -0.001 0.000 0.280 61 L C -0.034 176.861 176.870 0.040 0.000 1.004 61 L CA -0.670 54.202 54.840 0.053 0.000 0.820 61 L CB 1.864 43.974 42.059 0.084 0.000 1.247 61 L HN 0.606 nan 8.230 nan 0.000 0.416 62 T N 1.729 116.302 114.554 0.032 0.000 2.971 62 T HA 0.824 5.173 4.350 -0.001 0.000 0.304 62 T C -0.122 174.588 174.700 0.016 0.000 1.038 62 T CA -0.533 61.580 62.100 0.021 0.000 1.007 62 T CB 2.153 71.029 68.868 0.014 0.000 1.055 62 T HN 0.975 nan 8.240 nan 0.000 0.451 63 G N 3.369 112.173 108.800 0.008 0.000 2.356 63 G HA2 0.404 4.363 3.960 -0.001 0.000 0.288 63 G HA3 0.404 4.363 3.960 -0.001 0.000 0.288 63 G C -3.361 171.528 174.900 -0.018 0.000 1.302 63 G CA -0.939 44.160 45.100 -0.002 0.000 0.887 63 G HN 0.540 nan 8.290 nan 0.000 0.521 64 P HA 0.186 nan 4.420 nan 0.000 0.268 64 P C 1.222 178.463 177.300 -0.099 0.000 1.204 64 P CA 0.483 63.546 63.100 -0.061 0.000 0.768 64 P CB 0.694 32.359 31.700 -0.059 0.000 0.842 65 T N 1.673 116.135 114.554 -0.152 0.000 2.668 65 T HA -0.257 4.092 4.350 -0.001 0.000 0.265 65 T C 1.729 176.161 174.700 -0.447 0.000 1.041 65 T CA 1.831 63.762 62.100 -0.281 0.000 1.160 65 T CB -0.712 67.935 68.868 -0.368 0.000 0.857 65 T HN 0.538 nan 8.240 nan 0.000 0.455 66 N N 0.885 119.353 118.700 -0.387 0.000 2.018 66 N HA -0.135 4.605 4.740 -0.001 0.000 0.196 66 N C 2.257 177.728 175.510 -0.065 0.000 1.043 66 N CA 1.681 54.555 53.050 -0.294 0.000 0.856 66 N CB -0.496 37.892 38.487 -0.164 0.000 1.042 66 N HN 0.466 nan 8.380 nan 0.000 0.423 67 A N 1.801 124.602 122.820 -0.032 0.000 1.917 67 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 67 A C 2.136 179.775 177.584 0.092 0.000 1.182 67 A CA 1.151 53.207 52.037 0.031 0.000 0.633 67 A CB -0.532 18.476 19.000 0.014 0.000 0.819 67 A HN 0.226 nan 8.150 nan 0.000 0.448 68 I N -1.153 119.475 120.570 0.096 0.000 2.163 68 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 68 I C 2.341 178.666 176.117 0.346 0.000 1.085 68 I CA 1.300 62.711 61.300 0.184 0.000 1.347 68 I CB -1.826 36.268 38.000 0.156 0.000 1.044 68 I HN 0.257 nan 8.210 nan 0.000 0.408 69 F N 1.562 121.542 119.950 0.051 0.000 2.069 69 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 69 F C 2.556 178.430 175.800 0.122 0.000 1.113 69 F CA 1.138 59.188 58.000 0.084 0.000 1.214 69 F CB -1.157 37.869 39.000 0.044 0.000 0.978 69 F HN 0.091 nan 8.300 nan 0.000 0.474 70 K N -0.037 120.543 120.400 0.300 0.000 2.034 70 K HA -0.234 4.086 4.320 -0.001 0.000 0.214 70 K C 2.254 178.945 176.600 0.151 0.000 1.051 70 K CA 1.638 58.031 56.287 0.178 0.000 0.931 70 K CB -0.680 31.889 32.500 0.115 0.000 0.715 70 K HN 0.246 nan 8.250 nan 0.000 0.446 71 A N 1.052 123.968 122.820 0.160 0.000 1.858 71 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 71 A C 2.033 179.702 177.584 0.142 0.000 1.190 71 A CA 1.306 53.419 52.037 0.127 0.000 0.617 71 A CB -0.827 18.246 19.000 0.121 0.000 0.827 71 A HN 0.338 nan 8.150 nan 0.000 0.443 72 F N 1.061 121.038 119.950 0.046 0.000 2.065 72 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 72 F C 2.610 178.406 175.800 -0.007 0.000 1.112 72 F CA 1.578 59.585 58.000 0.011 0.000 1.212 72 F CB -0.609 38.386 39.000 -0.009 0.000 0.975 72 F HN 0.264 nan 8.300 nan 0.000 0.476 73 A N 0.412 123.305 122.820 0.123 0.000 1.892 73 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 73 A C 2.316 179.869 177.584 -0.051 0.000 1.188 73 A CA 2.259 54.304 52.037 0.013 0.000 0.631 73 A CB -0.910 18.140 19.000 0.083 0.000 0.822 73 A HN 0.538 nan 8.150 nan 0.000 0.447 74 M N -0.953 118.642 119.600 -0.009 0.000 2.159 74 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 74 M C 2.106 178.367 176.300 -0.066 0.000 1.063 74 M CA 1.388 56.675 55.300 -0.022 0.000 1.110 74 M CB -0.542 32.062 32.600 0.008 0.000 1.374 74 M HN 0.417 nan 8.290 nan 0.000 0.411 75 I N 0.336 120.844 120.570 -0.105 0.000 2.142 75 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 75 I C 2.277 178.267 176.117 -0.212 0.000 1.078 75 I CA 0.943 62.153 61.300 -0.149 0.000 1.343 75 I CB -0.405 37.494 38.000 -0.168 0.000 1.046 75 I HN 0.214 nan 8.210 nan 0.000 0.405 76 I N 0.773 121.135 120.570 -0.348 0.000 2.248 76 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 76 I C 2.069 178.089 176.117 -0.162 0.000 1.107 76 I CA 1.924 63.036 61.300 -0.314 0.000 1.373 76 I CB -1.516 36.252 38.000 -0.386 0.000 1.055 76 I HN 0.293 nan 8.210 nan 0.000 0.418 77 D N 0.864 121.191 120.400 -0.122 0.000 2.092 77 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 77 D C 2.298 178.563 176.300 -0.059 0.000 0.994 77 D CA 1.160 55.117 54.000 -0.072 0.000 0.828 77 D CB 0.003 40.773 40.800 -0.049 0.000 0.963 77 D HN 0.011 nan 8.370 nan 0.000 0.450 78 K N 0.308 120.672 120.400 -0.059 0.000 2.097 78 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 78 K C 2.100 178.675 176.600 -0.043 0.000 1.049 78 K CA 0.754 57.016 56.287 -0.043 0.000 0.933 78 K CB -0.397 32.081 32.500 -0.037 0.000 0.717 78 K HN 0.264 nan 8.250 nan 0.000 0.442 79 L N 0.205 121.393 121.223 -0.058 0.000 2.109 79 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 79 L C 2.546 179.390 176.870 -0.043 0.000 1.086 79 L CA 1.038 55.849 54.840 -0.048 0.000 0.760 79 L CB -0.489 41.533 42.059 -0.060 0.000 0.910 79 L HN 0.238 nan 8.230 nan 0.000 0.437 80 E N 1.419 121.587 120.200 -0.053 0.000 2.038 80 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 80 E C 1.770 178.352 176.600 -0.030 0.000 1.000 80 E CA 1.763 58.137 56.400 -0.042 0.000 0.803 80 E CB -0.037 29.635 29.700 -0.047 0.000 0.750 80 E HN 0.645 nan 8.360 nan 0.000 0.448 81 E N -0.245 119.938 120.200 -0.029 0.000 2.526 81 E HA -0.133 4.216 4.350 -0.001 0.000 0.198 81 E C 0.015 176.604 176.600 -0.019 0.000 1.091 81 E CA 0.729 57.116 56.400 -0.022 0.000 0.880 81 E CB 0.060 29.748 29.700 -0.020 0.000 0.873 81 E HN 0.176 nan 8.360 nan 0.000 0.527 82 D N 1.096 121.484 120.400 -0.021 0.000 2.501 82 D HA 0.156 4.796 4.640 -0.001 0.000 0.224 82 D C 0.086 176.375 176.300 -0.017 0.000 1.202 82 D CA -0.322 53.668 54.000 -0.018 0.000 0.829 82 D CB 0.336 41.125 40.800 -0.017 0.000 1.023 82 D HN 0.411 nan 8.370 nan 0.000 0.499 83 I N -1.153 119.406 120.570 -0.017 0.000 2.406 83 I HA 0.213 4.383 4.170 -0.001 0.000 0.293 83 I C 0.453 176.562 176.117 -0.015 0.000 1.101 83 I CA -0.357 60.933 61.300 -0.016 0.000 1.334 83 I CB 0.678 38.668 38.000 -0.016 0.000 1.421 83 I HN -0.243 nan 8.210 nan 0.000 0.513 84 N N 3.771 122.461 118.700 -0.016 0.000 2.216 84 N HA 0.008 4.748 4.740 -0.001 0.000 0.183 84 N C 0.122 175.624 175.510 -0.014 0.000 1.017 84 N CA 0.644 53.685 53.050 -0.015 0.000 0.861 84 N CB 0.033 38.511 38.487 -0.016 0.000 0.986 84 N HN 0.712 nan 8.380 nan 0.000 0.428 85 S N 0.000 115.691 115.700 -0.015 0.000 0.000 85 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 85 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 85 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 85 S HN 0.000 nan 8.310 nan 0.000 0.000