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_D DATA FIRST_RESID 13 DATA SEQUENCE ILTIRLLMHG KEVGSIIGKK GESVKRIREE SGARINISEG NCPERIITLT DATA SEQUENCE GPTNAIFKAF AMIIDKLEED I 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 13 I HA 0.000 nan 4.170 nan 0.000 0.000 13 I C 0.000 176.114 176.117 -0.005 0.000 0.000 13 I CA 0.000 61.300 61.300 -0.001 0.000 0.000 13 I CB 0.000 38.001 38.000 0.001 0.000 0.000 14 L N 4.069 125.288 121.223 -0.006 0.000 2.346 14 L HA 0.719 5.059 4.340 -0.000 0.000 0.274 14 L C -0.303 176.562 176.870 -0.009 0.000 1.007 14 L CA -0.319 54.513 54.840 -0.014 0.000 0.818 14 L CB 2.368 44.412 42.059 -0.025 0.000 1.284 14 L HN 0.536 nan 8.230 nan 0.000 0.424 15 T N 4.521 119.068 114.554 -0.011 0.000 2.771 15 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 15 T C -0.871 173.822 174.700 -0.013 0.000 0.982 15 T CA -0.163 61.933 62.100 -0.006 0.000 0.978 15 T CB 0.975 69.841 68.868 -0.003 0.000 0.930 15 T HN 0.305 nan 8.240 nan 0.000 0.447 16 I N 4.363 124.928 120.570 -0.007 0.000 2.468 16 I HA 0.483 4.653 4.170 -0.000 0.000 0.284 16 I C -0.708 175.412 176.117 0.005 0.000 1.038 16 I CA -0.807 60.485 61.300 -0.013 0.000 1.083 16 I CB 1.103 39.083 38.000 -0.034 0.000 1.223 16 I HN 0.401 nan 8.210 nan 0.000 0.443 17 R N 6.840 127.341 120.500 0.002 0.000 2.357 17 R HA 0.655 4.994 4.340 -0.000 0.000 0.296 17 R C -1.093 175.217 176.300 0.017 0.000 1.052 17 R CA -0.248 55.858 56.100 0.011 0.000 0.988 17 R CB 0.793 31.095 30.300 0.004 0.000 1.025 17 R HN 0.533 nan 8.270 nan 0.000 0.469 18 L N 4.063 125.303 121.223 0.028 0.000 2.319 18 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 18 L C -0.807 176.067 176.870 0.006 0.000 1.005 18 L CA -1.211 53.651 54.840 0.035 0.000 0.828 18 L CB 1.468 43.572 42.059 0.074 0.000 1.227 18 L HN 0.350 nan 8.230 nan 0.000 0.415 19 L N 5.240 126.454 121.223 -0.014 0.000 2.367 19 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 19 L C -0.282 176.530 176.870 -0.097 0.000 1.129 19 L CA 0.814 55.625 54.840 -0.048 0.000 0.839 19 L CB 0.513 42.539 42.059 -0.055 0.000 1.133 19 L HN 0.503 nan 8.230 nan 0.000 0.453 20 M N 4.481 124.016 119.600 -0.107 0.000 2.322 20 M HA 0.300 4.780 4.480 -0.000 0.000 0.286 20 M C -0.775 175.465 176.300 -0.099 0.000 1.111 20 M CA -0.675 54.547 55.300 -0.130 0.000 0.941 20 M CB 1.782 34.355 32.600 -0.044 0.000 1.671 20 M HN 0.493 nan 8.290 nan 0.000 0.470 21 H N 1.026 120.102 119.070 0.010 0.000 2.836 21 H HA 0.072 4.628 4.556 -0.000 0.000 0.368 21 H C 1.353 176.684 175.328 0.005 0.000 1.164 21 H CA 1.156 57.208 56.048 0.007 0.000 1.425 21 H CB 0.479 30.244 29.762 0.005 0.000 1.414 21 H HN 0.969 nan 8.280 nan 0.000 0.614 22 G N 1.858 110.746 108.800 0.147 0.000 2.442 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 22 G C 1.623 176.557 174.900 0.057 0.000 1.141 22 G CA 0.560 45.704 45.100 0.074 0.000 0.763 22 G HN 0.467 nan 8.290 nan 0.000 0.554 23 K N 0.378 120.816 120.400 0.064 0.000 1.984 23 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 23 K C 2.472 179.098 176.600 0.043 0.000 1.046 23 K CA 1.380 57.691 56.287 0.041 0.000 0.934 23 K CB -0.235 32.282 32.500 0.028 0.000 0.717 23 K HN 0.403 nan 8.250 nan 0.000 0.438 24 E N 0.663 120.904 120.200 0.068 0.000 2.035 24 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 24 E C 2.048 178.662 176.600 0.023 0.000 1.025 24 E CA 1.629 58.056 56.400 0.045 0.000 0.835 24 E CB -0.464 29.269 29.700 0.054 0.000 0.764 24 E HN 0.059 nan 8.360 nan 0.000 0.457 25 V N 1.173 121.103 119.914 0.027 0.000 2.380 25 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 25 V C 2.127 178.228 176.094 0.012 0.000 1.063 25 V CA 2.365 64.674 62.300 0.015 0.000 1.055 25 V CB -0.779 31.055 31.823 0.018 0.000 0.657 25 V HN 0.463 nan 8.190 nan 0.000 0.455 26 G N -1.635 107.174 108.800 0.015 0.000 2.448 26 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 26 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 26 G C 1.843 176.746 174.900 0.005 0.000 1.127 26 G CA 1.157 46.263 45.100 0.010 0.000 0.766 26 G HN 0.555 nan 8.290 nan 0.000 0.552 27 S N -0.281 115.421 115.700 0.003 0.000 2.414 27 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 27 S C 2.277 176.872 174.600 -0.008 0.000 1.022 27 S CA 0.354 58.552 58.200 -0.003 0.000 0.958 27 S CB -0.133 63.064 63.200 -0.005 0.000 0.797 27 S HN 0.182 nan 8.310 nan 0.000 0.493 28 I N 1.691 122.257 120.570 -0.008 0.000 2.394 28 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 28 I C 1.485 177.599 176.117 -0.006 0.000 1.136 28 I CA 1.235 62.529 61.300 -0.011 0.000 1.425 28 I CB -0.243 37.752 38.000 -0.009 0.000 1.079 28 I HN 0.346 nan 8.210 nan 0.000 0.425 29 I N 0.057 120.626 120.570 -0.002 0.000 3.883 29 I HA 0.156 4.326 4.170 -0.000 0.000 0.326 29 I C 1.263 177.379 176.117 -0.001 0.000 1.283 29 I CA -0.268 61.032 61.300 -0.000 0.000 1.161 29 I CB -0.939 37.062 38.000 0.003 0.000 1.012 29 I HN 0.138 nan 8.210 nan 0.000 0.421 30 G N 3.297 112.095 108.800 -0.003 0.000 2.487 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.265 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.265 30 G C 0.357 175.255 174.900 -0.003 0.000 0.661 30 G CA 0.186 45.284 45.100 -0.004 0.000 1.031 30 G HN 0.353 nan 8.290 nan 0.000 0.296 31 K N 0.996 121.395 120.400 -0.002 0.000 1.129 31 K HA -0.220 4.100 4.320 -0.000 0.000 0.768 31 K C 1.569 178.168 176.600 -0.001 0.000 1.987 31 K CA 1.093 57.379 56.287 -0.002 0.000 1.235 31 K CB -0.873 31.625 32.500 -0.003 0.000 2.286 31 K HN 0.603 nan 8.250 nan 0.000 0.408 32 K N 0.157 120.556 120.400 -0.001 0.000 2.169 32 K HA -0.294 4.026 4.320 -0.000 0.000 0.213 32 K C 1.449 178.049 176.600 0.000 0.000 1.050 32 K CA 2.520 58.807 56.287 -0.000 0.000 0.935 32 K CB -0.247 32.253 32.500 -0.000 0.000 0.722 32 K HN 0.776 nan 8.250 nan 0.000 0.468 33 G N -0.981 107.819 108.800 -0.000 0.000 4.362 33 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 33 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 33 G C 0.566 175.466 174.900 -0.000 0.000 0.795 33 G CA 0.242 45.342 45.100 0.000 0.000 0.920 33 G HN 0.232 nan 8.290 nan 0.000 0.715 34 E N 1.315 121.514 120.200 -0.001 0.000 2.204 34 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 34 E C 1.957 178.555 176.600 -0.003 0.000 0.989 34 E CA 1.706 58.105 56.400 -0.002 0.000 0.824 34 E CB -0.431 29.267 29.700 -0.003 0.000 0.756 34 E HN 0.284 nan 8.360 nan 0.000 0.477 35 S N 0.105 115.802 115.700 -0.004 0.000 2.382 35 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 35 S C 2.037 176.634 174.600 -0.006 0.000 1.027 35 S CA 1.414 59.609 58.200 -0.007 0.000 0.991 35 S CB -0.211 62.983 63.200 -0.009 0.000 0.823 35 S HN 0.290 nan 8.310 nan 0.000 0.469 36 V N 1.035 120.948 119.914 -0.002 0.000 2.379 36 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 36 V C 2.355 178.450 176.094 0.002 0.000 1.044 36 V CA 1.691 63.992 62.300 0.001 0.000 1.036 36 V CB -0.921 30.904 31.823 0.003 0.000 0.664 36 V HN 0.367 nan 8.190 nan 0.000 0.453 37 K N 0.340 120.741 120.400 0.001 0.000 2.032 37 K HA -0.275 4.045 4.320 -0.000 0.000 0.218 37 K C 2.538 179.138 176.600 0.001 0.000 1.054 37 K CA 2.109 58.397 56.287 0.001 0.000 0.941 37 K CB -0.229 32.271 32.500 0.000 0.000 0.720 37 K HN 0.277 nan 8.250 nan 0.000 0.449 38 R N 0.267 120.766 120.500 -0.002 0.000 2.136 38 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 38 R C 2.353 178.652 176.300 -0.002 0.000 1.131 38 R CA 2.219 58.316 56.100 -0.004 0.000 0.937 38 R CB -0.835 29.460 30.300 -0.008 0.000 0.863 38 R HN 0.404 nan 8.270 nan 0.000 0.435 39 I N 0.057 120.627 120.570 -0.001 0.000 2.353 39 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 39 I C 2.530 178.653 176.117 0.010 0.000 1.119 39 I CA 1.028 62.330 61.300 0.003 0.000 1.417 39 I CB -0.311 37.690 38.000 0.002 0.000 1.078 39 I HN 0.127 nan 8.210 nan 0.000 0.421 40 R N 0.937 121.443 120.500 0.010 0.000 2.081 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 40 R C 2.166 178.473 176.300 0.011 0.000 1.131 40 R CA 1.505 57.613 56.100 0.013 0.000 0.960 40 R CB -0.250 30.056 30.300 0.010 0.000 0.856 40 R HN 0.447 nan 8.270 nan 0.000 0.436 41 E N 0.389 120.593 120.200 0.008 0.000 2.021 41 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 41 E C 1.861 178.465 176.600 0.006 0.000 0.980 41 E CA 0.731 57.135 56.400 0.006 0.000 0.803 41 E CB 0.022 29.725 29.700 0.004 0.000 0.766 41 E HN 0.289 nan 8.360 nan 0.000 0.449 42 E N 0.340 120.542 120.200 0.004 0.000 2.338 42 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 42 E C 1.796 178.399 176.600 0.005 0.000 1.007 42 E CA 1.022 57.423 56.400 0.002 0.000 0.849 42 E CB 0.189 29.887 29.700 -0.004 0.000 0.774 42 E HN 0.168 nan 8.360 nan 0.000 0.506 43 S N -1.430 114.277 115.700 0.012 0.000 2.497 43 S HA 0.138 4.608 4.470 -0.000 0.000 0.218 43 S C 1.419 176.035 174.600 0.028 0.000 1.023 43 S CA 0.557 58.770 58.200 0.022 0.000 0.913 43 S CB 0.550 63.770 63.200 0.033 0.000 0.800 43 S HN 0.288 nan 8.310 nan 0.000 0.505 44 G N 1.400 110.213 108.800 0.022 0.000 2.295 44 G HA2 0.047 4.007 3.960 -0.000 0.000 0.287 44 G HA3 0.047 4.007 3.960 -0.000 0.000 0.287 44 G C 0.096 175.013 174.900 0.027 0.000 1.055 44 G CA 0.216 45.329 45.100 0.022 0.000 0.922 44 G HN 1.288 nan 8.290 nan 0.000 0.503 45 A N -0.738 122.100 122.820 0.031 0.000 2.354 45 A HA 0.907 5.227 4.320 -0.000 0.000 0.321 45 A C 0.356 177.956 177.584 0.027 0.000 1.125 45 A CA -0.710 51.347 52.037 0.034 0.000 0.799 45 A CB 1.032 20.061 19.000 0.048 0.000 1.293 45 A HN 0.655 nan 8.150 nan 0.000 0.452 46 R N 1.243 121.758 120.500 0.025 0.000 2.308 46 R HA 0.444 4.784 4.340 -0.000 0.000 0.325 46 R C -1.180 175.134 176.300 0.023 0.000 1.161 46 R CA 0.181 56.293 56.100 0.020 0.000 1.022 46 R CB -0.653 29.656 30.300 0.016 0.000 1.091 46 R HN 0.586 nan 8.270 nan 0.000 0.497 47 I N 3.456 124.040 120.570 0.023 0.000 2.321 47 I HA 0.278 4.447 4.170 -0.000 0.000 0.291 47 I C -0.064 176.064 176.117 0.019 0.000 0.998 47 I CA -0.703 60.612 61.300 0.025 0.000 1.227 47 I CB 1.525 39.541 38.000 0.026 0.000 1.368 47 I HN 0.559 nan 8.210 nan 0.000 0.466 48 N N 6.693 125.404 118.700 0.019 0.000 2.272 48 N HA 0.672 5.412 4.740 -0.000 0.000 0.305 48 N C -1.382 174.137 175.510 0.015 0.000 1.103 48 N CA -0.480 52.579 53.050 0.015 0.000 0.791 48 N CB 1.793 40.287 38.487 0.012 0.000 1.356 48 N HN 0.429 nan 8.380 nan 0.000 0.486 49 I N 1.653 122.231 120.570 0.012 0.000 2.478 49 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 49 I C -0.056 176.067 176.117 0.010 0.000 1.042 49 I CA -0.837 60.470 61.300 0.012 0.000 1.067 49 I CB 1.848 39.855 38.000 0.011 0.000 1.233 49 I HN 0.613 nan 8.210 nan 0.000 0.431 50 S N 5.186 120.892 115.700 0.010 0.000 2.558 50 S HA 0.148 4.618 4.470 -0.000 0.000 0.287 50 S C -0.111 174.495 174.600 0.010 0.000 1.321 50 S CA -0.580 57.626 58.200 0.009 0.000 1.048 50 S CB 0.492 63.698 63.200 0.009 0.000 0.844 50 S HN 0.590 nan 8.310 nan 0.000 0.512 51 E N 0.980 121.185 120.200 0.009 0.000 2.232 51 E HA 0.714 5.064 4.350 -0.000 0.000 0.264 51 E C 0.431 177.036 176.600 0.009 0.000 0.973 51 E CA -0.634 55.771 56.400 0.009 0.000 0.849 51 E CB 0.668 30.373 29.700 0.007 0.000 1.198 51 E HN 1.495 nan 8.360 nan 0.000 0.407 52 G N 1.359 110.165 108.800 0.009 0.000 2.690 52 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 52 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 52 G C -0.539 174.368 174.900 0.011 0.000 1.277 52 G CA -0.567 44.538 45.100 0.009 0.000 0.799 52 G HN 0.541 nan 8.290 nan 0.000 0.613 53 N N 0.303 119.010 118.700 0.011 0.000 3.127 53 N HA 0.100 4.840 4.740 -0.000 0.000 0.317 53 N C 0.493 176.011 175.510 0.015 0.000 1.242 53 N CA 0.770 53.828 53.050 0.012 0.000 1.203 53 N CB -0.461 38.032 38.487 0.010 0.000 1.462 53 N HN 0.628 nan 8.380 nan 0.000 0.546 54 C N 1.079 120.389 119.300 0.017 0.000 2.463 54 C HA 0.204 4.664 4.460 -0.000 0.000 0.380 54 C C -0.010 174.998 174.990 0.030 0.000 1.264 54 C CA -1.242 57.788 59.018 0.021 0.000 2.161 54 C CB 1.300 29.051 27.740 0.019 0.000 2.515 54 C HN 0.426 nan 8.230 nan 0.000 0.565 55 P HA -0.089 nan 4.420 nan 0.000 0.220 55 P C 0.132 177.479 177.300 0.079 0.000 1.148 55 P CA 1.480 64.610 63.100 0.051 0.000 0.803 55 P CB 0.379 32.106 31.700 0.046 0.000 0.782 56 E N 0.518 120.754 120.200 0.060 0.000 2.145 56 E HA 0.298 4.648 4.350 -0.000 0.000 0.262 56 E C -0.496 176.120 176.600 0.026 0.000 0.883 56 E CA -0.530 55.901 56.400 0.052 0.000 0.748 56 E CB 0.615 30.343 29.700 0.047 0.000 1.140 56 E HN -0.071 nan 8.360 nan 0.000 0.417 57 R N 3.983 124.492 120.500 0.016 0.000 2.670 57 R HA 0.526 4.866 4.340 -0.000 0.000 0.289 57 R C -0.353 175.947 176.300 -0.000 0.000 0.965 57 R CA -0.970 55.136 56.100 0.010 0.000 0.899 57 R CB 1.210 31.518 30.300 0.015 0.000 1.173 57 R HN 0.474 nan 8.270 nan 0.000 0.456 58 I N 3.769 124.341 120.570 0.004 0.000 2.377 58 I HA 0.438 4.607 4.170 -0.000 0.000 0.293 58 I C 0.440 176.564 176.117 0.010 0.000 0.987 58 I CA -0.840 60.463 61.300 0.004 0.000 1.185 58 I CB 1.094 39.097 38.000 0.005 0.000 1.341 58 I HN 0.478 nan 8.210 nan 0.000 0.455 59 I N 5.287 125.866 120.570 0.015 0.000 2.390 59 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 59 I C 0.167 176.302 176.117 0.029 0.000 1.016 59 I CA -0.354 60.960 61.300 0.023 0.000 1.151 59 I CB 1.269 39.287 38.000 0.030 0.000 1.293 59 I HN 0.507 nan 8.210 nan 0.000 0.458 60 T N 6.924 121.492 114.554 0.024 0.000 2.897 60 T HA 0.565 4.915 4.350 -0.000 0.000 0.294 60 T C -0.095 174.623 174.700 0.030 0.000 1.004 60 T CA -0.345 61.769 62.100 0.023 0.000 1.106 60 T CB 0.978 69.855 68.868 0.015 0.000 0.949 60 T HN 0.310 nan 8.240 nan 0.000 0.520 61 L N 3.071 124.313 121.223 0.033 0.000 2.372 61 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 61 L C -0.127 176.759 176.870 0.027 0.000 0.988 61 L CA -0.766 54.098 54.840 0.040 0.000 0.833 61 L CB 1.892 43.989 42.059 0.064 0.000 1.236 61 L HN 0.672 nan 8.230 nan 0.000 0.410 62 T N 1.304 115.873 114.554 0.024 0.000 2.841 62 T HA 0.893 5.243 4.350 -0.000 0.000 0.283 62 T C 0.166 174.878 174.700 0.020 0.000 1.000 62 T CA -0.533 61.577 62.100 0.017 0.000 0.977 62 T CB 2.228 71.103 68.868 0.012 0.000 0.979 62 T HN 0.943 nan 8.240 nan 0.000 0.446 63 G N 2.864 111.673 108.800 0.016 0.000 2.350 63 G HA2 0.401 4.361 3.960 -0.000 0.000 0.276 63 G HA3 0.401 4.361 3.960 -0.000 0.000 0.276 63 G C -3.375 171.535 174.900 0.016 0.000 1.313 63 G CA -0.893 44.219 45.100 0.019 0.000 0.903 63 G HN 0.621 nan 8.290 nan 0.000 0.490 64 P HA 0.319 nan 4.420 nan 0.000 0.278 64 P C 0.895 178.212 177.300 0.027 0.000 1.258 64 P CA 0.176 63.287 63.100 0.019 0.000 0.811 64 P CB 1.120 32.834 31.700 0.023 0.000 1.063 65 T N 0.504 115.064 114.554 0.011 0.000 2.714 65 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 65 T C 1.620 176.372 174.700 0.087 0.000 1.036 65 T CA 2.205 64.306 62.100 0.002 0.000 1.148 65 T CB -0.760 68.087 68.868 -0.035 0.000 0.856 65 T HN 0.494 nan 8.240 nan 0.000 0.462 66 N N 0.874 119.634 118.700 0.100 0.000 2.025 66 N HA -0.018 4.721 4.740 -0.000 0.000 0.194 66 N C 2.059 177.656 175.510 0.145 0.000 1.044 66 N CA 1.576 54.711 53.050 0.141 0.000 0.851 66 N CB -0.592 37.947 38.487 0.087 0.000 1.036 66 N HN 0.427 nan 8.380 nan 0.000 0.422 67 A N 0.699 123.577 122.820 0.096 0.000 1.898 67 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 67 A C 2.013 179.666 177.584 0.114 0.000 1.181 67 A CA 0.960 53.048 52.037 0.085 0.000 0.620 67 A CB -0.588 18.446 19.000 0.056 0.000 0.819 67 A HN 0.187 nan 8.150 nan 0.000 0.442 68 I N -1.069 119.568 120.570 0.112 0.000 2.118 68 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 68 I C 2.346 178.608 176.117 0.242 0.000 1.070 68 I CA 1.391 62.766 61.300 0.125 0.000 1.327 68 I CB -1.632 36.398 38.000 0.051 0.000 1.034 68 I HN 0.356 nan 8.210 nan 0.000 0.405 69 F N 2.048 122.024 119.950 0.043 0.000 2.134 69 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 69 F C 2.464 178.340 175.800 0.127 0.000 1.097 69 F CA 1.465 59.510 58.000 0.075 0.000 1.264 69 F CB -0.546 38.475 39.000 0.035 0.000 1.001 69 F HN 0.103 nan 8.300 nan 0.000 0.479 70 K N -0.132 120.378 120.400 0.183 0.000 1.985 70 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 70 K C 2.284 178.933 176.600 0.082 0.000 1.047 70 K CA 1.461 57.778 56.287 0.051 0.000 0.932 70 K CB -0.689 31.835 32.500 0.039 0.000 0.716 70 K HN 0.224 nan 8.250 nan 0.000 0.439 71 A N 1.484 124.376 122.820 0.120 0.000 1.873 71 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 71 A C 2.065 179.728 177.584 0.133 0.000 1.193 71 A CA 1.718 53.818 52.037 0.105 0.000 0.629 71 A CB -0.961 18.105 19.000 0.110 0.000 0.826 71 A HN 0.384 nan 8.150 nan 0.000 0.447 72 F N 0.973 120.964 119.950 0.068 0.000 2.043 72 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 72 F C 2.586 178.413 175.800 0.045 0.000 1.121 72 F CA 1.783 59.830 58.000 0.078 0.000 1.199 72 F CB -0.652 38.438 39.000 0.151 0.000 0.968 72 F HN 0.256 nan 8.300 nan 0.000 0.478 73 A N 0.319 123.196 122.820 0.094 0.000 1.978 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 73 A C 2.304 179.811 177.584 -0.129 0.000 1.170 73 A CA 2.014 54.004 52.037 -0.079 0.000 0.636 73 A CB -0.788 18.147 19.000 -0.108 0.000 0.810 73 A HN 0.570 nan 8.150 nan 0.000 0.448 74 M N -1.123 118.428 119.600 -0.081 0.000 2.200 74 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 74 M C 2.097 178.338 176.300 -0.097 0.000 1.066 74 M CA 1.198 56.454 55.300 -0.072 0.000 1.127 74 M CB -0.510 32.069 32.600 -0.035 0.000 1.379 74 M HN 0.406 nan 8.290 nan 0.000 0.420 75 I N 0.599 121.093 120.570 -0.127 0.000 2.099 75 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 75 I C 2.282 178.278 176.117 -0.202 0.000 1.066 75 I CA 1.073 62.282 61.300 -0.152 0.000 1.324 75 I CB -0.436 37.468 38.000 -0.161 0.000 1.037 75 I HN 0.194 nan 8.210 nan 0.000 0.401 76 I N 0.774 121.140 120.570 -0.340 0.000 2.236 76 I HA -0.333 3.837 4.170 -0.000 0.000 0.249 76 I C 2.042 178.062 176.117 -0.162 0.000 1.102 76 I CA 1.912 63.031 61.300 -0.302 0.000 1.365 76 I CB -1.516 36.251 38.000 -0.389 0.000 1.051 76 I HN 0.298 nan 8.210 nan 0.000 0.420 77 D N 0.334 120.653 120.400 -0.135 0.000 2.183 77 D HA -0.131 4.508 4.640 -0.000 0.000 0.203 77 D C 2.236 178.496 176.300 -0.067 0.000 0.969 77 D CA 0.689 54.638 54.000 -0.086 0.000 0.842 77 D CB -0.015 40.741 40.800 -0.074 0.000 0.957 77 D HN 0.028 nan 8.370 nan 0.000 0.484 78 K N 0.406 120.764 120.400 -0.070 0.000 2.057 78 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 78 K C 2.024 178.596 176.600 -0.046 0.000 1.050 78 K CA 0.584 56.841 56.287 -0.050 0.000 0.935 78 K CB -0.375 32.097 32.500 -0.046 0.000 0.715 78 K HN 0.237 nan 8.250 nan 0.000 0.439 79 L N 0.325 121.511 121.223 -0.061 0.000 2.005 79 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 79 L C 2.518 179.365 176.870 -0.038 0.000 1.072 79 L CA 1.230 56.041 54.840 -0.048 0.000 0.744 79 L CB -0.498 41.523 42.059 -0.063 0.000 0.895 79 L HN 0.273 nan 8.230 nan 0.000 0.433 80 E N 0.967 121.137 120.200 -0.049 0.000 2.147 80 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 80 E C 1.702 178.287 176.600 -0.024 0.000 1.005 80 E CA 1.881 58.260 56.400 -0.035 0.000 0.810 80 E CB 0.057 29.732 29.700 -0.041 0.000 0.736 80 E HN 0.657 nan 8.360 nan 0.000 0.460 81 E N 0.113 120.297 120.200 -0.025 0.000 2.511 81 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 81 E C -0.397 176.195 176.600 -0.014 0.000 1.066 81 E CA 0.493 56.882 56.400 -0.019 0.000 0.871 81 E CB 0.147 29.835 29.700 -0.020 0.000 0.863 81 E HN 0.148 nan 8.360 nan 0.000 0.520 82 D N 2.247 122.640 120.400 -0.013 0.000 2.400 82 D HA 0.173 4.813 4.640 -0.000 0.000 0.272 82 D C 0.289 176.586 176.300 -0.004 0.000 1.220 82 D CA -0.492 53.503 54.000 -0.008 0.000 0.897 82 D CB 0.699 41.495 40.800 -0.007 0.000 1.134 82 D HN -0.065 nan 8.370 nan 0.000 0.507 83 I N 0.000 120.568 120.570 -0.004 0.000 0.000 83 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 83 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 83 I CB 0.000 37.996 38.000 -0.006 0.000 0.000 83 I HN 0.000 nan 8.210 nan 0.000 0.000